Protein profile

KP13_18595

Methionyl-tRNA synthetase

Genome: KpKP13

Gene: metG ANJ86596.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GVZ1

Export view

Amino acids 677

Annotations 10

Features 52

PDB binders 9

Druggability 0.836

Overview

Basic information about this protein and its source genome.

Accession: KP13_18595
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: metG ANJ86596.1
Status: annotated
Amino acids: 677
Structure source: AlphaFold + ColabFold

6.1.1.10

GO:0006431 The process of coupling methionine to methionyl-tRNA, catalyzed by methionyl-tRNA synthetase. The methionyl-tRNA synthetase is a class-I synthetase. The activated amino acid is transferred to the 2'-OH group of a methionine-accetping tRNA. The 2'-O-aminoacyl-tRNA will ultimately migrate to the 3' position via transesterification. GO:0004812 Catalysis of the formation of aminoacyl-tRNA from ATP, amino acid, and tRNA with the release of diphosphate and AMP. GO:0000049 Binding to a transfer RNA. GO:0004825 Catalysis of the reaction: ATP + L-methionine + tRNA(Met) = AMP + diphosphate + L-methionyl-tRNA(Met). GO:0006418 The synthesis of aminoacyl tRNA by the formation of an ester bond between the 3'-hydroxyl group of the most 3' adenosine of the tRNA and the alpha carboxylic acid group of an amino acid, to be used in ribosome-mediated polypeptide synthesis. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 42.593
Human E-value: 7.73e-06
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 95.421
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 94.18

Selected Druggability evidence

AlphaFold / UniProt model

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.836

Structure A0A0H3GVZ1

Pocket Pocket 8

P2Rank 0.441

Structure A0A0H3GVZ1

Pocket Pocket 1

ColabFold model

FPocket 0.311 · Pocket 13

P2Rank 0.912 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 236 / 4744 genomes with a hit

Normalized 0.05

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 9 GO

Enzyme Commission (EC)

6.1.1.10

Gene Ontology (GO)

GO:0006431 The process of coupling methionine to methionyl-tRNA, catalyzed by methionyl-tRNA synthetase. The methionyl-tRNA synthetase is a class-I synthetase. The activated amino acid is transferred to the 2'-OH group of a methionine-accetping tRNA. The 2'-O-aminoacyl-tRNA will ultimately migrate to the 3' position via transesterification.
GO:0004812 Catalysis of the formation of aminoacyl-tRNA from ATP, amino acid, and tRNA with the release of diphosphate and AMP.
GO:0000049 Binding to a transfer RNA.
GO:0004825 Catalysis of the reaction: ATP + L-methionine + tRNA(Met) = AMP + diphosphate + L-methionyl-tRNA(Met).
GO:0006418 The synthesis of aminoacyl tRNA by the formation of an ester bond between the 3'-hydroxyl group of the most 3' adenosine of the tRNA and the alpha carboxylic acid group of an amino acid, to be used in ribosome-mediated polypeptide synthesis.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0046872 Binding to a metal ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

52 records

Show feature table

Start	End	DB	Term	Name
3	673	PANTHER	PTHR45765	METHIONINE--TRNA LIGASE
3	673	InterPro	IPR023458	Methionine-tRNA ligase, type 1
375	507	CDD	cd07957	Anticodon_Ia_Met
375	507	InterPro	IPR041872	Methionyl-tRNA synthetase, anticodon-binding domain
7	372	CDD	cd00814	MetRS_core
7	372	InterPro	IPR033911	Methioninyl-tRNA synthetase core domain
6	546	Hamap	MF_00098	Methionine--tRNA ligase [metG].
6	546	InterPro	IPR023458	Methionine-tRNA ligase, type 1
8	385	Gene3D	G3DSA:3.40.50.620	HUPs
8	385	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold
142	176	FunFam	G3DSA:2.20.28.20:FF:000001	Methionine--tRNA ligase
391	548	SUPERFAMILY	SSF47323	Anticodon-binding domain of a subclass of class I aminoacyl-tRNA synthetases
391	548	InterPro	IPR009080	Aminoacyl-tRNA synthetase, class Ia, anticodon-binding
568	677	Gene3D	G3DSA:2.40.50.140	-
568	677	InterPro	IPR012340	Nucleic acid-binding, OB-fold
292	307	PRINTS	PR01041	Methionyl-tRNA synthetase signature
292	307	InterPro	IPR033911	Methioninyl-tRNA synthetase core domain
42	56	PRINTS	PR01041	Methionyl-tRNA synthetase signature
42	56	InterPro	IPR033911	Methioninyl-tRNA synthetase core domain
90	101	PRINTS	PR01041	Methionyl-tRNA synthetase signature
90	101	InterPro	IPR033911	Methioninyl-tRNA synthetase core domain
10	23	PRINTS	PR01041	Methionyl-tRNA synthetase signature
10	23	InterPro	IPR033911	Methioninyl-tRNA synthetase core domain
251	262	PRINTS	PR01041	Methionyl-tRNA synthetase signature
251	262	InterPro	IPR033911	Methioninyl-tRNA synthetase core domain
385	396	PRINTS	PR01041	Methionyl-tRNA synthetase signature
385	396	InterPro	IPR033911	Methioninyl-tRNA synthetase core domain
8	536	NCBIfam	TIGR00398	methionine--tRNA ligase
8	536	InterPro	IPR014758	Methionyl-tRNA synthetase
15	26	ProSitePatterns	PS00178	Aminoacyl-transfer RNA synthetases class-I signature.
15	26	InterPro	IPR001412	Aminoacyl-tRNA synthetase, class I, conserved site
390	527	Gene3D	G3DSA:1.10.730.10	-
581	674	Pfam	PF01588	Putative tRNA binding domain
581	674	InterPro	IPR002547	tRNA-binding domain
543	677	NCBIfam	TIGR00399	methionine--tRNA ligase subunit beta
543	677	InterPro	IPR004495	Methionyl-tRNA synthetase, beta subunit, C-terminal
390	527	FunFam	G3DSA:1.10.730.10:FF:000005	Methionine--tRNA ligase
142	176	Gene3D	G3DSA:2.20.28.20	-
142	176	InterPro	IPR029038	Methionyl-tRNA synthetase, Zn-domain
6	388	SUPERFAMILY	SSF52374	Nucleotidylyl transferase
8	397	Pfam	PF09334	tRNA synthetases class I (M)
8	397	InterPro	IPR015413	Methionyl/Leucyl tRNA synthetase
575	677	ProSiteProfiles	PS50886	tRNA-binding domain profile.
575	677	InterPro	IPR002547	tRNA-binding domain
415	521	Pfam	PF19303	Anticodon binding domain of methionyl tRNA ligase
415	521	InterPro	IPR041872	Methionyl-tRNA synthetase, anticodon-binding domain
567	677	FunFam	G3DSA:2.40.50.140:FF:000042	Methionine--tRNA ligase
571	677	CDD	cd02800	tRNA_bind_EcMetRS_like
571	677	InterPro	IPR004495	Methionyl-tRNA synthetase, beta subunit, C-terminal
570	676	SUPERFAMILY	SSF50249	Nucleic acid-binding proteins
570	676	InterPro	IPR012340	Nucleic acid-binding, OB-fold
142	176	SUPERFAMILY	SSF57770	Methionyl-tRNA synthetase (MetRS), Zn-domain

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

Legend High Medium Low

Structural evidence

0 + 2

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GVZ1	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_18595	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
8				0.836
11				0.536
35				0.323

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	7.47	0.392
2	4.79	0.212
3	3.4	0.122
4	3.24	0.112
5	3.15	0.107

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
13				0.311

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	19.16	0.835
2	1.55	0.023
3	1.44	0.019
4	1.36	0.016

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

144 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
2FM	1PFV	P00959	185.2 Da LogP 0.74 TPSA 63.3	✓ Ro5	✓ Clean	`C(CSC(F)F)[C@@H](C(=O)O)N`
ADN	1PG2	P00959	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
B3M	6SPN	P00959	163.2 Da LogP 0.54 TPSA 63.3	✓ Ro5	✓ Clean	`CSCC[C@@H](CC(=O)O)N`
MF3	1PFW	P00959	203.2 Da LogP 1.04 TPSA 63.3	✓ Ro5	✓ Clean	`C(CSC(F)(F)F)[C@@H](C(=O)O)N`
MOD	1PG0	P00959	466.5 Da LogP -1.92 TPSA 197.5	2 viol.	✓ Clean	`CSCC[C@@H](CO[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C…`
MPH	1P7P	P00959	185.2 Da LogP 0.20 TPSA 83.6	✓ Ro5	✓ Clean	`CSCC[C@H](N)P(=O)(O)O`
MPJ	1PFU	P00959	169.2 Da LogP 0.49 TPSA 63.3	✓ Ro5	✓ Clean	`CSCC[C@H](N)[P@H](=O)O`
MSP	1PFY	P00959	479.5 Da LogP -3.68 TPSA 214.2	2 viol.	✓ Clean	`CSCC[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H](…`
NOT	3H9B	P00959	172.2 Da LogP 0.88 TPSA 112.1	✓ Ro5	Alert	`C(CCN=[N+]=[N-])C[C@@H](C(=O)O)N`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
U7S	Q8NY00	10.40	450.4 Da LogP 5.19 TPSA 56.9	1 viol.	✓ Clean	`Cc1c(sc(c1Br)C(=C)F)CNCCCNC2=CC(=O)c3ccccc3N2`
0OU	P00959	8.52	376.3 Da LogP 4.43 TPSA 56.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(N2)NCCCNCc3cc(cc(c3)Cl)Cl`
CHEMBL160161	P00959	8.51	460.4 Da LogP 4.70 TPSA 75.6	✓ Ro5	✓ Clean	`CCOc1c(Br)cc(OC)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL158758	P00959	8.49	491.4 Da LogP 4.84 TPSA 66.4	✓ Ro5	✓ Clean	`CCOc1c(C)cc(I)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL159197	P00959	8.49	512.2 Da LogP 4.90 TPSA 57.2	1 viol.	✓ Clean	`Oc1cc(NCCCNCc2cc(Br)cc(I)c2)nc2ccccc12`
CHEMBL158555	P00959	8.48	507.4 Da LogP 4.54 TPSA 75.6	1 viol.	✓ Clean	`CCOc1c(I)cc(OC)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL362023	Q8NY00	8.48	467.4 Da LogP 4.16 TPSA 88.5	✓ Ro5	✓ Clean	`CCOc1c(Br)cc(OC)cc1CNCCCNc1nc(O)c2sccc2n1`
CHEMBL162534	P00959	8.42	416.4 Da LogP 5.72 TPSA 57.2	1 viol.	✓ Clean	`Oc1cc(NCCCNC2CCCc3c(Cl)cc(Cl)cc32)nc2ccccc12`
CHEMBL424799	Q8NY00	8.42	437.8 Da LogP 4.97 TPSA 62.0	✓ Ro5	✓ Clean	`CCOc1c(Br)cc(Cl)cc1CNCCCNc1nc2ccccc2[nH]1`
CHEMBL159092	P00959	8.41	390.5 Da LogP 4.11 TPSA 90.2	✓ Ro5	✓ Clean	`CCOc1c(C)cc(C#N)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL359928	Q8NY00	8.41	472.2 Da LogP 4.10 TPSA 69.8	✓ Ro5	✓ Clean	`O=c1nc(NCCCNCc2cc(Br)cc(Br)c2)[nH]c2ccsc12`
CHEMBL159035	P00959	8.40	455.4 Da LogP 4.57 TPSA 90.2	✓ Ro5	✓ Clean	`CCOc1c(C#N)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL157589	P00959	8.39	507.4 Da LogP 4.03 TPSA 86.6	1 viol.	✓ Clean	`CCOc1c(CO)cc(I)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL158678	P00959	8.37	415.9 Da LogP 4.59 TPSA 75.6	✓ Ro5	✓ Clean	`CCOc1c(Cl)cc(OC)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL162356	P00959	8.37	455.4 Da LogP 5.21 TPSA 69.2	1 viol.	✓ Clean	`CCc1cc(Br)cc2c1NCCC2NCCCNc1cc(O)c2ccccc2n1`
0OT	P00959	8.36	509.2 Da LogP 5.04 TPSA 66.2	2 viol.	✓ Clean	`CCOc1c(cc(cc1Br)Br)CNCCCNC2=CC(=O)c3ccccc3N2`
CHEMBL158501	P00959	8.34	455.4 Da LogP 4.57 TPSA 90.2	✓ Ro5	✓ Clean	`CCOc1c(Br)cc(C#N)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL158932	P00959	8.33	476.4 Da LogP 5.42 TPSA 66.4	1 viol.	✓ Clean	`CCOc1c(Br)cc(SC)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL160300	P00959	8.31	444.4 Da LogP 5.00 TPSA 66.4	1 viol.	✓ Clean	`CCOc1c(Br)cc(C)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL182767	Q8NY00	8.31	516.3 Da LogP 4.91 TPSA 79.3	1 viol.	✓ Clean	`CCOc1c(Br)cc(Br)cc1CNCCCNc1nc(O)c2sccc2n1`
CHEMBL182960	Q8NY00	8.30	439.2 Da LogP 4.03 TPSA 65.6	✓ Ro5	✓ Clean	`Brc1cc(Br)cc(CNCCCNc2nc3ccc[nH]c-3n2)c1`
CHEMBL159217	P00959	8.29	402.3 Da LogP 5.33 TPSA 57.2	1 viol.	✓ Clean	`Oc1cc(NCCCNC2CCc3c(Cl)cc(Cl)cc32)nc2ccccc12`
CHEMBL161152	P00959	8.29	411.6 Da LogP 4.96 TPSA 66.4	✓ Ro5	✓ Clean	`CCOc1c(C)cc(SC)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL422699	P00959	8.24	444.4 Da LogP 5.00 TPSA 66.4	1 viol.	✓ Clean	`CCOc1c(C)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL157996	P00959	8.23	556.2 Da LogP 5.30 TPSA 66.4	2 viol.	✓ Clean	`CCOc1c(I)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL159068	P00959	8.22	404.3 Da LogP 4.77 TPSA 66.4	✓ Ro5	✓ Clean	`Oc1cc(NCCCNC2COc3c(Cl)cc(Cl)cc32)nc2ccccc12`
CHEMBL2096779	Q8NY00	8.20	480.2 Da LogP 4.38 TPSA 77.7	✓ Ro5	✓ Clean	`Brc1cc(Br)c2c(c1)[C@H](NCCCNc1nc3ccc[nH]c-3n1)C…`
CHEMBL160894	P00959	8.19	559.2 Da LogP 4.74 TPSA 57.2	1 viol.	✓ Clean	`Oc1cc(NCCCNCc2cc(I)cc(I)c2)nc2ccccc12`
CHEMBL158513	P00959	8.17	399.9 Da LogP 4.89 TPSA 66.4	✓ Ro5	✓ Clean	`CCOc1c(C)cc(Cl)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL158958	P00959	8.17	433.5 Da LogP 4.85 TPSA 66.2	✓ Ro5	✓ Clean	`CCOc1c(C)cc(C(F)(F)F)cc1CNCCCNc1cc(=O)c2ccccc2[…`
CHEMBL368020	Q8NY00	8.15	461.4 Da LogP 4.10 TPSA 88.5	✓ Ro5	✓ Clean	`CCOc1c(Br)cc(OC)cc1CNCCCNc1nc(O)c2ccccc2n1`
CHEMBL160892	P00959	8.14	432.4 Da LogP 5.40 TPSA 66.4	1 viol.	✓ Clean	`C=CCOc1c(Cl)cc(Cl)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL161255	P00959	8.14	491.4 Da LogP 4.84 TPSA 66.4	✓ Ro5	✓ Clean	`CCOc1c(I)cc(C)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL157867	P00959	8.11	507.2 Da LogP 4.97 TPSA 66.2	1 viol.	✓ Clean	`O=c1cc(NCCCNC2CCOc3c(Br)cc(Br)cc32)[nH]c2ccccc12`
CHEMBL161213	P00959	8.10	441.4 Da LogP 4.96 TPSA 69.2	✓ Ro5	✓ Clean	`Cc1cc(Br)c2c(c1)C(NCCCNc1cc(O)c3ccccc3n1)CCN2`
CHEMBL304237	P00959	8.10	506.2 Da LogP 5.41 TPSA 69.2	2 viol.	✓ Clean	`Oc1cc(NCCCNC2CCNc3c(Br)cc(Br)cc32)nc2ccccc12`
CHEMBL425169	Q8NY00	8.09	466.2 Da LogP 4.45 TPSA 70.1	✓ Ro5	✓ Clean	`Oc1nc(NCCCNCc2cc(Br)cc(Br)c2)nc2ccccc12`
CHEMBL426613	Q8NY00	8.09	462.8 Da LogP 4.70 TPSA 82.1	✓ Ro5	✓ Clean	`Oc1nc(NCCCNC2CCNc3c(Cl)cc(Br)cc32)nc2ccccc12`
CHEMBL160597	P00959	8.06	556.2 Da LogP 5.30 TPSA 66.4	2 viol.	✓ Clean	`CCOc1c(Br)cc(I)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL160784	P00959	8.05	376.3 Da LogP 4.84 TPSA 57.2	✓ Ro5	✓ Clean	`Oc1cc(NCCCNCc2cc(Cl)ccc2Cl)nc2ccccc12`
CHEMBL160191	P00959	8.04	480.2 Da LogP 4.64 TPSA 83.2	✓ Ro5	✓ Clean	`Nc1c(Br)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL158904	P00959	8.03	509.8 Da LogP 4.70 TPSA 66.2	1 viol.	✓ Clean	`O=c1cc(NCCCNC2CCOc3c(I)cc(Cl)cc32)[nH]c2ccccc12`
CHEMBL161212	P00959	8.03	441.4 Da LogP 4.96 TPSA 69.2	✓ Ro5	✓ Clean	`Cc1cc(Br)cc2c1NCCC2NCCCNc1cc(O)c2ccccc2n1`
CHEMBL436610	P00959	8.03	521.4 Da LogP 4.68 TPSA 75.6	1 viol.	✓ Clean	`CCOc1c(CNCCCNc2cc(O)c3ccccc3n2)cc(I)cc1COC`
CHEMBL182414	Q8NY00	8.01	510.2 Da LogP 4.85 TPSA 79.3	1 viol.	✓ Clean	`CCOc1c(Br)cc(Br)cc1CNCCCNc1nc(O)c2ccccc2n1`
CHEMBL160452	P00959	7.96	563.2 Da LogP 6.00 TPSA 66.4	2 viol.	✓ Clean	`Oc1cc(NCCCNCc2cc(Br)cc(Br)c2OCC(F)(F)F)nc2ccccc…`
CHEMBL182225	Q8NY00	7.96	480.2 Da LogP 4.43 TPSA 77.7	✓ Ro5	✓ Clean	`Brc1cc(Br)c2c(c1)C(NCCCNc1nc3ncccc3[nH]1)CCN2`
CHEMBL350260	P00959	7.96	494.2 Da LogP 5.10 TPSA 69.2	1 viol.	✓ Clean	`CNc1c(Br)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL160444	P00959	7.92	507.4 Da LogP 4.54 TPSA 75.6	1 viol.	✓ Clean	`CCOc1c(CNCCCNc2cc(O)c3ccccc3n2)cc(I)cc1OC`
CHEMBL423780	P00959	7.92	509.8 Da LogP 5.11 TPSA 66.4	2 viol.	✓ Clean	`Oc1cc(NCCCNC2CCOc3c(Cl)cc(I)cc32)nc2ccccc12`
CHEMBL58615	P00959	7.92	502.4 Da LogP 4.64 TPSA 68.9	1 viol.	✓ Clean	`CCc1cc(I)c2c(c1)C(NCCCNc1cc(=O)c3ccccc3[nH]1)CC…`
CHEMBL160445	P00959	7.89	460.4 Da LogP 4.70 TPSA 75.6	✓ Ro5	✓ Clean	`CCOc1c(CNCCCNc2cc(O)c3ccccc3n2)cc(Br)cc1OC`
CHEMBL361649	Q8NY00	7.89	479.2 Da LogP 5.04 TPSA 64.8	1 viol.	✓ Clean	`Brc1cc(Br)c2c(c1)C(NCCCNc1nc3ccccc3[nH]1)CCN2`
CHEMBL361788	Q8NY00	7.89	513.3 Da LogP 4.87 TPSA 82.1	1 viol.	✓ Clean	`Oc1nc(NCCCNC2CCNc3c(Br)cc(Br)cc32)nc2ccsc12`
CHEMBL158440	P00959	7.85	420.3 Da LogP 5.24 TPSA 66.4	1 viol.	✓ Clean	`CCOc1c(Cl)cc(Cl)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL345813	P00959	7.85	507.4 Da LogP 4.03 TPSA 86.6	1 viol.	✓ Clean	`CCOc1c(I)cc(CO)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL5287030	P00959	7.85	585.4 Da LogP -1.62 TPSA 217.8	2 viol.	✓ Clean	`CCC(C)C(N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3…`
CHEMBL161400	P00959	7.82	376.3 Da LogP 4.84 TPSA 57.2	✓ Ro5	✓ Clean	`Oc1cc(NCCCNCc2ccc(Cl)cc2Cl)nc2ccccc12`
CHEMBL349379	P00959	7.82	376.3 Da LogP 4.84 TPSA 57.2	✓ Ro5	✓ Clean	`Oc1cc(NCCCNCc2cccc(Cl)c2Cl)nc2ccccc12`
CHEMBL183110	Q8NY00	7.80	475.4 Da LogP 4.68 TPSA 64.8	✓ Ro5	✓ Clean	`CCc1cc(I)c2c(c1)C(NCCCNc1nc3ccccc3[nH]1)CCN2`
CHEMBL60402	P00959	7.80	376.3 Da LogP 4.43 TPSA 56.9	✓ Ro5	✓ Clean	`O=c1cc(NCCCNCc2ccc(Cl)c(Cl)c2)[nH]c2ccccc12`
CHEMBL180309	Q8NY00	7.77	482.2 Da LogP 5.08 TPSA 62.0	1 viol.	✓ Clean	`CCOc1c(Br)cc(Br)cc1CNCCCNc1nc2ccccc2[nH]1`
CHEMBL185486	Q8NY00	7.77	433.4 Da LogP 4.32 TPSA 71.2	✓ Ro5	✓ Clean	`CCOc1c(Br)cc(OC)cc1CNCCCNc1nc2ccccc2[nH]1`
CHEMBL352166	P00959	7.77	521.4 Da LogP 4.68 TPSA 75.6	1 viol.	✓ Clean	`CCOc1c(I)cc(COC)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL425706	Q8NY00	7.77	503.4 Da LogP 4.45 TPSA 82.1	1 viol.	✓ Clean	`CCc1cc(I)c2c(c1)C(NCCCNc1nc(O)c3ccccc3n1)CCN2`
CHEMBL161865	P00959	7.75	508.3 Da LogP 5.49 TPSA 69.2	2 viol.	✓ Clean	`CCNc1c(Br)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL182821	Q8NY00	7.75	476.4 Da LogP 4.03 TPSA 77.7	✓ Ro5	✓ Clean	`CCc1cc(I)c2c(c1)C(NCCCNc1nc3ccc[nH]c-3n1)CCN2`
CHEMBL346042	P00959	7.68	476.4 Da LogP 5.42 TPSA 66.4	1 viol.	✓ Clean	`CCOc1c(CNCCCNc2cc(O)c3ccccc3n2)cc(Br)cc1SC`
CHEMBL424342	P00959	7.68	549.4 Da LogP 4.71 TPSA 92.7	1 viol.	✓ Clean	`CCOC(=O)c1cc(I)cc(CNCCCNc2cc(O)c3ccccc3n2)c1OCC`
CHEMBL158642	P00959	7.64	492.4 Da LogP 4.43 TPSA 89.5	✓ Ro5	✓ Clean	`CCOc1c(Br)cc([S+](C)[O-])cc1CNCCCNc1cc(O)c2cccc…`
CHEMBL347809	P00959	7.64	417.3 Da LogP 5.20 TPSA 69.2	1 viol.	✓ Clean	`Oc1cc(NCCCNC2CCNc3c(Cl)cc(Cl)cc32)nc2ccccc12`
CHEMBL158106	P00959	7.54	434.4 Da LogP 5.63 TPSA 66.4	1 viol.	✓ Clean	`CC(C)Oc1c(Cl)cc(Cl)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL182263	Q8NY00	7.54	438.2 Da LogP 4.68 TPSA 52.7	✓ Ro5	✓ Clean	`Brc1cc(Br)cc(CNCCCNc2nc3ccccc3[nH]2)c1`
CHEMBL185520	Q8NY00	7.27	462.2 Da LogP 5.16 TPSA 63.6	1 viol.	✓ Clean	`N#Cc1c(NCCCNCc2cc(Br)cc(Br)c2)[nH]c2ccccc12`
CHEMBL160160	P00959	7.21	474.4 Da LogP 5.09 TPSA 75.6	1 viol.	✓ Clean	`CCOc1cc(Br)c(OCC)c(CNCCCNc2cc(O)c3ccccc3n2)c1`
CHEMBL348350	P00959	7.14	508.4 Da LogP 4.10 TPSA 100.6	1 viol.	✓ Clean	`CCOc1c(Br)cc(S(C)(=O)=O)cc1CNCCCNc1cc(O)c2ccccc…`
CHEMBL1163059	P00959	7.08	477.5 Da LogP -2.51 TPSA 217.8	1 viol.	✓ Clean	`CSCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cn…`
CHEMBL181657	Q8NY00	7.00	394.7 Da LogP 5.79 TPSA 37.0	1 viol.	✓ Clean	`Clc1cc(Cl)c(Cl)c(CNCCCNc2ccc3ccccc3n2)c1`
CHEMBL346109	P00959	6.92	533.5 Da LogP 5.42 TPSA 66.2	2 viol.	✓ Clean	`CCOc1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)cc(I)cc1C(C)…`
CHEMBL159207	P00959	6.77	549.4 Da LogP 4.71 TPSA 92.7	1 viol.	✓ Clean	`CCOC(=O)c1cc(I)c(OCC)c(CNCCCNc2cc(O)c3ccccc3n2)…`
CHEMBL158456	P00959	6.52	307.4 Da LogP 3.53 TPSA 57.2	✓ Ro5	✓ Clean	`Oc1cc(NCCCNCc2ccccc2)nc2ccccc12`
CHEMBL182650	Q8NY00	6.48	441.2 Da LogP 4.51 TPSA 53.2	✓ Ro5	✓ Clean	`O=C(NCCCNCc1cc(Br)cc(Br)c1)Nc1ccccc1`
CHEMBL1161712	P00959	6.42	432.5 Da LogP -1.10 TPSA 190.2	1 viol.	✓ Clean	`CSCC[C@H](N)C(=O)NS(=O)(=O)O[C@@H]1CC[C@H](n2cn…`
CHEMBL359723	Q8NY00	6.00	411.7 Da LogP 5.35 TPSA 54.3	1 viol.	✓ Clean	`O=c1cc(NCCCNCc2cc(Cl)cc(Cl)c2Cl)oc2ccccc12`
U81	Q181D9	—	513.3 Da LogP 5.03 TPSA 66.2	2 viol.	✓ Clean	`c1csc2c1NC(=CC2=O)NCCCN[C@@H]3CCOc4c3cc(cc4Br)Br`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC1698833	1.000	203.2 Da LogP 1.04 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H](CCSC(F)(F)F)C(=O)O`
ZINC2041757	1.000	203.2 Da LogP 1.04 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](CCSC(F)(F)F)C(=O)O`
ZINC2047403	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O`
ZINC2047673	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC2169830	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC3201876	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC3201878	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC3830178	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3830179	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3978047	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC3978048	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC3978049	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC4048240	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC8580514	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O`
ZINC895113	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC896706	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC970363	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC4188096	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC4188103	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC4188112	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC4188116	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC101227935	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N`
ZINC1868288	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N`
ZINC39294072	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N`
ZINC53204366	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N`
ZINC57675642	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N`
ZINC57675644	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1N`
ZINC57675648	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N`
ZINC57675649	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC71250611	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1N`
ZINC4809089	0.833	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](S)[C@H]1O`
ZINC4809090	0.833	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](S)[C@H]1O`
ZINC4809091	0.833	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](S)[C@@H]1O`
ZINC4809092	0.833	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](S)[C@@H]…`
ZINC5139067	0.829	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O`
ZINC105358492	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1F`
ZINC22805	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F`
ZINC2383767290	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1F`
ZINC3827883	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1F`
ZINC5163038	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F`
ZINC5372462	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC66155300	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1F`
ZINC83323919	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1F`
ZINC13470207	0.814	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O`
ZINC14418140	0.814	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](N)[C@H]1O`
ZINC79682926	0.814	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](N)[C@@H]1O`
ZINC3814316	0.810	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]…`
ZINC4773850	0.810	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`NC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H…`
ZINC77981211	0.810	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]…`
ZINC82228511	0.810	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.