Protein profile

PA3482

methionine--tRNA ligase

Genome: NC_002516.2

Gene: PA3482 metG Structure source: Experimental + AlphaFold UniProt Q9HYC7

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Amino acids 677

Annotations 10

Features 52

PDB binders 11

Druggability 0.751

Overview

Basic information about this protein and its source genome.

Accession: PA3482
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3482 metG
Status: annotated
Amino acids: 677
Structure source: Experimental + AlphaFold

6.1.1.10

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0046872 Binding to a metal ion. GO:0004825 Catalysis of the reaction: ATP + L-methionine + tRNA(Met) = AMP + diphosphate + L-methionyl-tRNA(Met). GO:0000049 Binding to a transfer RNA. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 51.429
Human E-value: 3.46e-07
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

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 0.751

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSEPRKILVTSALPYANGSIHLGHMLEYIQTDMWVRFQKMRGNQAVYVCADDAHGSAIMLRAEREGITSEQLIDAVRAEHMGDFADFLVDFDNYHSTHSEENRELSSAIYLKLRDAGHIDTRPVTQYFDPEKQMFLADRFIKGTCPKCGTADQYGDNCEACGATYAPTELKDPKSAISGATPVLKESLHYFFKLPDFEAMLKQWTRSGALQESVANKLAEWLDSGLQQWDISRDAPYFGFEIPDAPGKYFYVWLDAPIGYMASFKNLCARRPELDFDAFWGKDSGAELYHFIGKDIVNFHALFWPAMLEGAGYRKPTALNVHGYLTVNGQKMSKSRGTFVKARTYLDHLDPEYLRYYYASKLGRGVEDLDLNLEDFVQKVNSDLVGKVVNIASRCAGFIHKGNAGVLVGADPAPELLAAFREAAPGIAEAYEARDFNRAMREIMALADRANAWIAEQAPWALAKQEGQQDKVQAVCGLGINLFRQLVIFLKPVLPKLAAAAEAFLNVAPLTWADHQTLLANHQLNPFQPLMTRIEPAKVEAMIEASKEDLAAASQPAGNGELVKEPIAAEIDFDAFAAVDLRIALIEKCEFVEGADKLLRLSLDIGDAKRNVFSGIKSAYPDPSALEGRLTLYVANLAPRKMKFGVSEGMVLAAGPGGEEIYLLSPDSGAKPGQRVK

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:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0046872 Binding to a metal ion.
GO:0004825 Catalysis of the reaction: ATP + L-methionine + tRNA(Met) = AMP + diphosphate + L-methionyl-tRNA(Met).
GO:0000049 Binding to a transfer RNA.
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: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:0004812 Catalysis of the formation of aminoacyl-tRNA from ATP, amino acid, and tRNA with the release of diphosphate and AMP.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

52 records

Show feature table

Start	End	DB	Term	Name
3	675	PANTHER	PTHR45765	METHIONINE--TRNA LIGASE
3	675	InterPro	IPR023458	Methionine-tRNA ligase, type 1
388	526	FunFam	G3DSA:1.10.730.10:FF:000005	Methionine--tRNA ligase
5	545	Hamap	MF_00098	Methionine--tRNA ligase [metG].
5	545	InterPro	IPR023458	Methionine-tRNA ligase, type 1
581	674	Pfam	PF01588	Putative tRNA binding domain
581	674	InterPro	IPR002547	tRNA-binding domain
9	22	PRINTS	PR01041	Methionyl-tRNA synthetase signature
9	22	InterPro	IPR033911	Methioninyl-tRNA synthetase core domain
89	100	PRINTS	PR01041	Methionyl-tRNA synthetase signature
89	100	InterPro	IPR033911	Methioninyl-tRNA synthetase core domain
250	261	PRINTS	PR01041	Methionyl-tRNA synthetase signature
250	261	InterPro	IPR033911	Methioninyl-tRNA synthetase core domain
41	55	PRINTS	PR01041	Methionyl-tRNA synthetase signature
41	55	InterPro	IPR033911	Methioninyl-tRNA synthetase core domain
290	305	PRINTS	PR01041	Methionyl-tRNA synthetase signature
290	305	InterPro	IPR033911	Methioninyl-tRNA synthetase core domain
383	394	PRINTS	PR01041	Methionyl-tRNA synthetase signature
383	394	InterPro	IPR033911	Methioninyl-tRNA synthetase core domain
567	677	FunFam	G3DSA:2.40.50.140:FF:000042	Methionine--tRNA ligase
543	677	NCBIfam	TIGR00399	methionine--tRNA ligase subunit beta
543	677	InterPro	IPR004495	Methionyl-tRNA synthetase, beta subunit, C-terminal
7	383	Gene3D	G3DSA:3.40.50.620	HUPs
7	383	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold
141	175	SUPERFAMILY	SSF57770	Methionyl-tRNA synthetase (MetRS), Zn-domain
141	175	InterPro	IPR029038	Methionyl-tRNA synthetase, Zn-domain
389	547	SUPERFAMILY	SSF47323	Anticodon-binding domain of a subclass of class I aminoacyl-tRNA synthetases
389	547	InterPro	IPR009080	Aminoacyl-tRNA synthetase, class Ia, anticodon-binding
7	535	NCBIfam	TIGR00398	methionine--tRNA ligase
7	535	InterPro	IPR014758	Methionyl-tRNA synthetase
388	526	Gene3D	G3DSA:1.10.730.10	-
416	517	Pfam	PF19303	Anticodon binding domain of methionyl tRNA ligase
416	517	InterPro	IPR041872	Methionyl-tRNA synthetase, anticodon-binding domain
6	370	CDD	cd00814	MetRS_core
6	370	InterPro	IPR033911	Methioninyl-tRNA synthetase core domain
570	676	SUPERFAMILY	SSF50249	Nucleic acid-binding proteins
570	676	InterPro	IPR012340	Nucleic acid-binding, OB-fold
571	677	CDD	cd02800	tRNA_bind_EcMetRS_like
571	677	InterPro	IPR004495	Methionyl-tRNA synthetase, beta subunit, C-terminal
14	25	ProSitePatterns	PS00178	Aminoacyl-transfer RNA synthetases class-I signature.
14	25	InterPro	IPR001412	Aminoacyl-tRNA synthetase, class I, conserved site
575	677	ProSiteProfiles	PS50886	tRNA-binding domain profile.
575	677	InterPro	IPR002547	tRNA-binding domain
373	505	CDD	cd07957	Anticodon_Ia_Met
373	505	InterPro	IPR041872	Methionyl-tRNA synthetase, anticodon-binding domain
7	395	Pfam	PF09334	tRNA synthetases class I (M)
7	395	InterPro	IPR015413	Methionyl/Leucyl tRNA synthetase
568	677	Gene3D	G3DSA:2.40.50.140	-
568	677	InterPro	IPR012340	Nucleic acid-binding, OB-fold
141	175	FunFam	G3DSA:2.20.28.20:FF:000001	Methionine--tRNA ligase
4	386	SUPERFAMILY	SSF52374	Nucleotidylyl transferase
141	175	Gene3D	G3DSA:2.20.28.20	-

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...

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Structural evidence

1 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 7ULZ	X-ray	2.80 Å	A	81.4% 1-551	PDBe RCSB PDBj File	Viewing
AlphaFold PA3482	AlphaFold	—	—	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
1				0.751
6				0.591
5				0.27

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	14.53	0.725
2	2.33	0.06
3	1.73	0.031
4	1.3	0.014
5	1.09	0.007

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
3				0.926
1				0.685

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.

122 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`
I3C	4BVX	P56192	558.8 Da LogP 2.48 TPSA 100.6	1 viol.	✓ Clean	`c1(c(c(c(c(c1I)N)I)C(=O)O)I)C(=O)O`
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`
U81	6WQT	Q8PMP0	513.3 Da LogP 5.03 TPSA 66.2	2 viol.	✓ Clean	`c1csc2c1NC(=CC2=O)NCCCN[C@@H]3CCOc4c3cc(cc4Br)Br`

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
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`
CHEMBL162534	P00959	8.42	416.4 Da LogP 5.72 TPSA 57.2	1 viol.	✓ Clean	`Oc1cc(NCCCNC2CCCc3c(Cl)cc(Cl)cc32)nc2ccccc12`
CHEMBL159092	P00959	8.41	390.5 Da LogP 4.11 TPSA 90.2	✓ Ro5	✓ Clean	`CCOc1c(C)cc(C#N)cc1CNCCCNc1cc(O)c2ccccc2n1`
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`
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`
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[…`
CHEMBL1163059	P56192	8.15	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…`
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`
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`
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…`
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`
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`
CHEMBL352166	P00959	7.77	521.4 Da LogP 4.68 TPSA 75.6	1 viol.	✓ Clean	`CCOc1c(I)cc(COC)cc1CNCCCNc1cc(O)c2ccccc2n1`
CHEMBL161865	P00959	7.75	508.3 Da LogP 5.49 TPSA 69.2	2 viol.	✓ Clean	`CCNc1c(Br)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1`
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`
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…`
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)…`
U7S	P43828	6.65	450.4 Da LogP 5.19 TPSA 56.9	1 viol.	✓ Clean	`Cc1c(sc(c1Br)C(=C)F)CNCCCNC2=CC(=O)c3ccccc3N2`
CHEMBL158456	P00959	6.52	307.4 Da LogP 3.53 TPSA 57.2	✓ Ro5	✓ Clean	`Oc1cc(NCCCNCc2ccccc2)nc2ccccc12`
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…`
CHEMBL60402	P56192	6.30	376.3 Da LogP 4.43 TPSA 56.9	✓ Ro5	✓ Clean	`O=c1cc(NCCCNCc2ccc(Cl)c(Cl)c2)[nH]c2ccccc12`

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
ZINC168710640	0.797	474.5 Da LogP -4.00 TPSA 260.9	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](…`
ZINC168710738	0.797	474.5 Da LogP -4.00 TPSA 260.9	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](…`
ZINC1083817667	0.783	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC(C)C[C@@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n…`
ZINC936069053	0.783	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC(C)C[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H](n…`
ZINC936069043	0.732	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC[C@@H](C)[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C…`
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC14967098	0.696	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033334	0.696	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033425	0.696	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033503	0.696	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC3593496	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC1674993	0.640	296.4 Da LogP 0.06 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCSCCSCC[C@H](N)C(=O)O)C(=O)O`
ZINC1674994	0.640	296.4 Da LogP 0.06 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCSCCSCC[C@@H](N)C(=O)O)C(=O)O`
ZINC1674996	0.640	296.4 Da LogP 0.06 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCSCCSCC[C@@H](N)C(=O)O)C(=O)O`
ZINC12405780	0.636	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC12502832	0.636	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC79460727	0.636	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC79460732	0.636	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC14686440	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC143468854	0.615	259.3 Da LogP 0.61 TPSA 150.4	✓ Ro5	Alert	`[N-]=[N+]=NCCOC(=O)NCCCC[C@H](N)C(=O)O`
ZINC1529407	0.615	222.3 Da LogP -1.07 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O`
ZINC1532680	0.615	222.3 Da LogP -1.07 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O`
ZINC1708207	0.615	222.3 Da LogP -1.07 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCSC[C@H](N)C(=O)O)C(=O)O`
ZINC1708208	0.615	222.3 Da LogP -1.07 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CSCC[C@@H](N)C(=O)O)C(=O)O`
ZINC212814698	0.615	259.3 Da LogP 0.61 TPSA 150.4	✓ Ro5	Alert	`[N-]=[N+]=NCCOC(=O)NCCCC[C@@H](N)C(=O)O`
ZINC1605257	0.613	280.4 Da LogP 0.39 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O`
ZINC1605258	0.613	280.4 Da LogP 0.39 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](NC(=O)[C@H](N)CCSC)C(=O)O`
ZINC1605259	0.613	280.4 Da LogP 0.39 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@H](CCSC)C(=O)O`
ZINC1605260	0.613	280.4 Da LogP 0.39 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@@H](N)C(=O)N[C@H](CCSC)C(=O)O`
ZINC2384801	0.613	220.3 Da LogP -0.34 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)O`
ZINC4556875	0.613	220.3 Da LogP -0.34 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@@H](N)C(=O)N[C@@H](C)C(=O)O`
ZINC4556876	0.613	220.3 Da LogP -0.34 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@@H](N)C(=O)N[C@H](C)C(=O)O`
ZINC4556877	0.613	220.3 Da LogP -0.34 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@H](C)C(=O)O`
ZINC13547650	0.612	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)…`
ZINC4823971	0.612	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…`
ZINC4823975	0.612	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC4823980	0.612	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…`
ZINC4823984	0.612	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC24951137	0.595	417.4 Da LogP -2.41 TPSA 221.3	1 viol.	✓ Clean	`C[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc…`
ZINC14967079	0.592	461.4 Da LogP -2.95 TPSA 258.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)…`
ZINC80778169	0.592	217.3 Da LogP 1.29 TPSA 70.9	✓ Ro5	✓ Clean	`NCCCNc1cc(=O)c2ccccc2[nH]1`
ZINC31260554	0.590	474.5 Da LogP -3.16 TPSA 264.4	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H…`
ZINC31976683	0.590	474.5 Da LogP -3.16 TPSA 264.4	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H…`
ZINC33821383	0.584	459.5 Da LogP -1.38 TPSA 221.3	1 viol.	✓ Clean	`CC(C)C[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](…`
ZINC13509082	0.583	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@@H](N)C(=O)O…`
ZINC45789230	0.583	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CSCC[C@H](N)C(=O)O…`

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.