Protein profile

VK055_0276

threonine--tRNA ligase

Genome: KpATCC43816

Gene: AIK78902.1 thrS Structure source: AlphaFold + ColabFold UniProt A0A0H3GPK3

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Amino acids 622

Annotations 8

Features 53

PDB binders 12

Druggability 0.204

Overview

Basic information about this protein and its source genome.

Accession: VK055_0276
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK78902.1 thrS
Status: annotated
Amino acids: 622
Structure source: AlphaFold + ColabFold

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0043039 The chemical reactions and pathways by which the various amino acids become bonded to their corresponding tRNAs. The most common route for synthesis of aminoacyl tRNA is 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, usually catalyzed by the cognate aminoacyl-tRNA ligase. A given aminoacyl-tRNA ligase aminoacylates all species of an isoaccepting group of tRNA molecules. GO:0004829 Catalysis of the reaction: ATP + L-threonine + tRNA(Thr) = AMP + diphosphate + L-threonyl-tRNA(Thr). GO:0006435 The process of coupling threonine to threonyl-tRNA, catalyzed by threonyl-tRNA synthetase. The threonyl-tRNA synthetase is a class-II synthetase. The activated amino acid is transferred to the 3'-OH group of a threonine-accetping tRNA. GO:0004812 Catalysis of the formation of aminoacyl-tRNA from ATP, amino acid, and tRNA with the release of diphosphate and AMP. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 40.336
Human E-value: 4.32e-88
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 96.302
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 96.14

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 0.204

Structure A0A0H3GPK3

Pocket Pocket 2

P2Rank 0.858

Structure A0A0H3GPK3

Pocket Pocket 1

ColabFold model

FPocket 0.268 · Pocket 2

P2Rank 0.888 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 303 / 4744 genomes with a hit

Normalized 0.064

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

8 GO

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0043039 The chemical reactions and pathways by which the various amino acids become bonded to their corresponding tRNAs. The most common route for synthesis of aminoacyl tRNA is 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, usually catalyzed by the cognate aminoacyl-tRNA ligase. A given aminoacyl-tRNA ligase aminoacylates all species of an isoaccepting group of tRNA molecules.
GO:0004829 Catalysis of the reaction: ATP + L-threonine + tRNA(Thr) = AMP + diphosphate + L-threonyl-tRNA(Thr).
GO:0006435 The process of coupling threonine to threonyl-tRNA, catalyzed by threonyl-tRNA synthetase. The threonyl-tRNA synthetase is a class-II synthetase. The activated amino acid is transferred to the 3'-OH group of a threonine-accetping tRNA.
GO:0004812 Catalysis of the formation of aminoacyl-tRNA from ATP, amino acid, and tRNA with the release of diphosphate and AMP.
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: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:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Sequence Features

Domain/signature hits from InterPro and related databases.

53 records

Show feature table

Start	End	DB	Term	Name
1	41	Pfam	PF02824	TGS domain
1	41	InterPro	IPR004095	TGS
48	202	Gene3D	G3DSA:3.30.980.10	-
512	619	FunFam	G3DSA:3.40.50.800:FF:000001	Threonine--tRNA ligase
46	614	Hamap	MF_00184	Threonine--tRNA ligase [thrS].
46	614	InterPro	IPR002320	Threonine-tRNA ligase, class IIa
223	514	ProSiteProfiles	PS50862	Aminoacyl-transfer RNA synthetases class-II family profile.
223	514	InterPro	IPR006195	Aminoacyl-tRNA synthetase, class II
1	44	Gene3D	G3DSA:3.10.20.30	-
1	44	InterPro	IPR012675	Beta-grasp domain superfamily
1	41	ProSiteProfiles	PS51880	TGS domain profile.
52	611	NCBIfam	TIGR00418	threonine--tRNA ligase
52	611	InterPro	IPR002320	Threonine-tRNA ligase, class IIa
444	472	PRINTS	PR01047	Threonyl-tRNA synthetase signature
444	472	InterPro	IPR002320	Threonine-tRNA ligase, class IIa
309	337	PRINTS	PR01047	Threonyl-tRNA synthetase signature
309	337	InterPro	IPR002320	Threonine-tRNA ligase, class IIa
342	365	PRINTS	PR01047	Threonyl-tRNA synthetase signature
342	365	InterPro	IPR002320	Threonine-tRNA ligase, class IIa
487	500	PRINTS	PR01047	Threonyl-tRNA synthetase signature
487	500	InterPro	IPR002320	Threonine-tRNA ligase, class IIa
514	526	PRINTS	PR01047	Threonyl-tRNA synthetase signature
514	526	InterPro	IPR002320	Threonine-tRNA ligase, class IIa
510	616	SUPERFAMILY	SSF52954	Class II aaRS ABD-related
2	615	PANTHER	PTHR11451	THREONINE-TRNA LIGASE
110	167	FunFam	G3DSA:3.30.54.20:FF:000002	Threonine--tRNA ligase
222	519	CDD	cd00771	ThrRS_core
222	519	InterPro	IPR033728	Threonine-tRNA ligase catalytic core domain
1	41	SUPERFAMILY	SSF81271	TGS-like
1	41	InterPro	IPR012676	TGS-like
45	203	FunFam	G3DSA:3.30.980.10:FF:000005	Threonyl-tRNA synthetase, mitochondrial
90	110	Coils	Coil	Coil
205	512	FunFam	G3DSA:3.30.930.10:FF:000002	Threonine--tRNA ligase
152	199	Pfam	PF07973	Threonyl and Alanyl tRNA synthetase second additional domain
152	199	InterPro	IPR012947	Threonyl/alanyl tRNA synthetase, SAD
298	508	Pfam	PF00587	tRNA synthetase class II core domain (G, H, P, S and T)
298	508	InterPro	IPR002314	Aminoacyl-tRNA synthetase, class II (G/ P/ S/T)
43	221	SUPERFAMILY	SSF55186	ThrRS/AlaRS common domain
43	221	InterPro	IPR018163	Threonyl/alanyl tRNA synthetase, class II-like, putative editing domain superfamily
519	609	CDD	cd00860	ThrRS_anticodon
519	609	InterPro	IPR047246	Threonine-tRNA ligase, class IIa, anticodon-binding domain
223	505	SUPERFAMILY	SSF55681	Class II aaRS and biotin synthetases
223	505	InterPro	IPR045864	Class II Aminoacyl-tRNA synthetase/Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL)
512	622	Gene3D	G3DSA:3.40.50.800	-
512	622	InterPro	IPR036621	Anticodon-binding domain superfamily
150	199	SMART	SM00863	tRNA_SAD_4
150	199	InterPro	IPR012947	Threonyl/alanyl tRNA synthetase, SAD
521	610	Pfam	PF03129	Anticodon binding domain
521	610	InterPro	IPR004154	Anticodon-binding
203	511	Gene3D	G3DSA:3.30.930.10	Bira Bifunctional Protein; Domain 2
203	511	InterPro	IPR045864	Class II Aminoacyl-tRNA synthetase/Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL)
1	46	CDD	cd01667	TGS_ThrRS
110	167	Gene3D	G3DSA:3.30.54.20	-

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

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_A0A0H3GPK3	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0276	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
2				0.204

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	15.24	0.75
2	5.95	0.292
3	3.41	0.122
4	1.34	0.015
5	1.33	0.015

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
2				0.268
39				0.206

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	17.77	0.808
2	4.99	0.226
3	4.16	0.169
4	1.72	0.03
5	1.04	0.006

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.

90 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
1B3	4HWS	P0A8M3	435.9 Da LogP 1.05 TPSA 161.3	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(…`
2CR	4P3O	P0A8M3	489.7 Da LogP 4.64 TPSA 127.9	✓ Ro5	✓ Clean	`CC1CC(CC(C(C(=CC=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C…`
409	4HWO	P0A8M3	401.4 Da LogP 0.39 TPSA 161.3	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(…`
A3S	1TKY	P0A8M3	353.3 Da LogP -3.54 TPSA 194.7	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
BC9	4TTV	P26639	477.6 Da LogP 4.47 TPSA 127.9	✓ Ro5	✓ Clean	`CC1CC(CC(C(C(=CCCCC(OC(=O)CC(C(C1)C)O)C2CCC2C(=…`
E4O	6L2Q	V7II86	385.3 Da LogP 1.08 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(=O)NC/C=C/CN1C=Nc2cc(c(cc2C1=O)…`
FQL	7CBG	V7II86	399.3 Da LogP 1.34 TPSA 96.2	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(=O)NC/C=C/CN1C=Nc2cc(c(cc2C1=O)…`
FQR	7CBH	V7II86	430.7 Da LogP 1.62 TPSA 107.4	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(=O)OC/C=C/CN1C=Nc2cc(c(cc2C1=O)…`
FQU	7CBI	V7II86	446.7 Da LogP 2.23 TPSA 107.4	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(=O)OCCCCCN1C=Nc2cc(c(cc2C1=O)Cl…`
SSA	1FYF	P0A8M3	433.4 Da LogP -4.28 TPSA 238.0	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
TSB	1EVL	P0A8M3	447.4 Da LogP -3.89 TPSA 238.0	2 viol.	✓ Clean	`C[C@H]([C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@…`
X16	4HWP	P0A8M3	415.5 Da LogP 0.70 TPSA 161.3	✓ Ro5	✓ Clean	`Cc1nc2cc(ccc2c(n1)N)c3cccc(c3)S(=O)(=O)NC(=O)[C…`

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
CHEMBL2311925	Q8ZDW5	8.74	377.4 Da LogP -0.15 TPSA 161.3	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-c…`
CHEMBL2311926	Q8ZDW5	8.74	425.5 Da LogP 1.29 TPSA 151.1	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(-c3n…`
CHEMBL2311924	Q8ZDW5	8.70	401.4 Da LogP 0.39 TPSA 161.3	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(-c3c…`
CHEMBL2316966	Q8ZDW5	8.57	391.5 Da LogP 0.24 TPSA 161.3	✓ Ro5	✓ Clean	`CC[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-…`
CHEMBL2311928	Q8ZDW5	8.41	389.4 Da LogP 0.11 TPSA 138.6	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3…`
CHEMBL2311927	Q8ZDW5	8.24	430.5 Da LogP 0.05 TPSA 154.3	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)N1CCc2ccc(-c3n…`
CHEMBL2311919	Q8ZDW5	8.09	416.5 Da LogP -0.03 TPSA 187.3	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3…`
CHEMBL2311917	Q8ZDW5	8.01	447.4 Da LogP -3.89 TPSA 238.0	2 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H…`
CHEMBL5169990	A0A3F3IEK2	7.72	637.5 Da LogP 2.69 TPSA 168.4	1 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…`
CHEMBL2316967	Q8ZDW5	7.65	405.5 Da LogP 0.49 TPSA 161.3	✓ Ro5	✓ Clean	`CC(C)[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1ccc…`
CHEMBL2311922	Q8ZDW5	7.60	434.9 Da LogP 1.65 TPSA 148.4	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3…`
CHEMBL2311929	Q8ZDW5	7.41	408.9 Da LogP 1.40 TPSA 138.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3…`
CHEMBL5405159	P26639	7.31	408.5 Da LogP -0.15 TPSA 174.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1nc2cc(-c3cc(…`
CHEMBL2316963	Q8ZDW5	7.16	386.8 Da LogP 1.68 TPSA 139.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NNc1cccc(-c2ccc3c(N)nc(C…`
CHEMBL2316960	Q8ZDW5	7.08	388.4 Da LogP 1.05 TPSA 138.2	✓ Ro5	✓ Clean	`Cc1n[nH]c2ccc(-c3cccc(S(=O)(=O)NC(=O)[C@@H](N)[…`
CHEMBL5204569	A0A3F3IEK2	6.99	682.0 Da LogP 2.79 TPSA 168.4	1 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…`
CHEMBL2311923	Q8ZDW5	6.94	400.5 Da LogP 1.00 TPSA 148.4	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3…`
CHEMBL5430875	P26639	6.94	367.4 Da LogP -0.83 TPSA 170.5	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)Oc1ccc(-c2cc(N…`
CHEMBL5424310	P26639	6.90	407.4 Da LogP -1.15 TPSA 188.3	1 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)Oc1cccc2nn(-c3…`
1B2	A0A3F3IEK2	6.72	374.4 Da LogP 0.74 TPSA 138.2	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(…`
CHEMBL5176566	A0A3F3IEK2	6.71	667.0 Da LogP 3.43 TPSA 168.0	1 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…`
CHEMBL2316962	Q8ZDW5	6.36	385.9 Da LogP 1.86 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NCc1cccc(-c2ccc3c(N)nc(C…`
CHEMBL5202947	A0A3F3IEK2	6.32	694.0 Da LogP 3.08 TPSA 191.1	1 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…`
CHEMBL5203381	A0A3F3IEK2	6.28	582.5 Da LogP 3.44 TPSA 139.3	1 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…`
CHEMBL5199866	A0A3F3IEK2	6.26	566.0 Da LogP 2.93 TPSA 139.3	1 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…`
CHEMBL5205862	A0A3F3IEK2	6.24	650.5 Da LogP 4.46 TPSA 139.3	1 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…`
CHEMBL3754066	P26639	—	488.7 Da LogP 4.04 TPSA 133.6	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]…`
CHEMBL70590	Q9D0R2	—	489.7 Da LogP 4.64 TPSA 127.9	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]…`

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
ZINC253665472	1.000	489.7 Da LogP 4.64 TPSA 127.9	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2C…`
ZINC936069043	0.873	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…`
ZINC1083817667	0.828	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	0.828	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…`
ZINC168710640	0.815	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	0.815	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](…`
ZINC4830518	0.814	395.4 Da LogP -2.66 TPSA 211.7	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](NC(=O)[C@…`
ZINC4830519	0.814	395.4 Da LogP -2.66 TPSA 211.7	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](NC(=O)[C…`
ZINC4830520	0.814	395.4 Da LogP -2.66 TPSA 211.7	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](NC(=O)[C@…`
ZINC4830521	0.814	395.4 Da LogP -2.66 TPSA 211.7	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](NC(=O)[C…`
ZINC4824650	0.800	394.4 Da LogP -2.40 TPSA 200.5	2 viol.	✓ Clean	`NCCCC[C@@H](N)C(=O)N[C@@H]1[C@H](CO)O[C@H](n2cn…`
ZINC4824652	0.800	394.4 Da LogP -2.40 TPSA 200.5	2 viol.	✓ Clean	`NCCCC[C@@H](N)C(=O)N[C@@H]1[C@H](CO)O[C@@H](n2c…`
ZINC4824654	0.800	394.4 Da LogP -2.40 TPSA 200.4	2 viol.	✓ Clean	`NCCCC[C@@H](N)C(=O)N[C@H]1[C@H](O)[C@@H](n2cnc3…`
ZINC4824655	0.800	394.4 Da LogP -2.40 TPSA 200.4	2 viol.	✓ Clean	`NCCCC[C@@H](N)C(=O)N[C@H]1[C@H](O)[C@H](n2cnc3c…`
ZINC4824413	0.787	413.4 Da LogP -1.29 TPSA 174.4	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](NC(=O)[C@…`
ZINC4824417	0.787	413.4 Da LogP -1.29 TPSA 174.4	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](NC(=O)[C@…`
ZINC4824420	0.787	413.4 Da LogP -1.29 TPSA 174.4	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](NC(=O)[C@@…`
ZINC4824422	0.787	413.4 Da LogP -1.29 TPSA 174.4	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](NC(=O)[C@H…`
ZINC14967098	0.762	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	0.762	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	0.762	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	0.762	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…`
ZINC4830897	0.727	443.5 Da LogP -1.28 TPSA 183.7	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](n…`
ZINC4830899	0.727	443.5 Da LogP -1.28 TPSA 183.7	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](…`
ZINC4830900	0.727	443.5 Da LogP -1.28 TPSA 183.7	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@H](CO)O[C@H](n3…`
ZINC4830901	0.727	443.5 Da LogP -1.28 TPSA 183.7	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@H](CO)O[C@H](n…`
ZINC4830892	0.722	280.3 Da LogP -1.75 TPSA 131.3	✓ Ro5	✓ Clean	`CN[C@@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H…`
ZINC4830894	0.722	280.3 Da LogP -1.75 TPSA 131.3	✓ Ro5	✓ Clean	`CN[C@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]…`
ZINC4830895	0.722	280.3 Da LogP -1.75 TPSA 131.3	✓ Ro5	✓ Clean	`CN[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@…`
ZINC4830896	0.722	280.3 Da LogP -1.75 TPSA 131.3	✓ Ro5	✓ Clean	`CN[C@H]1[C@@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H…`
ZINC12405780	0.700	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	0.700	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	0.700	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	0.700	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC4825167	0.681	484.5 Da LogP -1.78 TPSA 203.5	2 viol.	✓ Clean	`C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H]1[C@…`
ZINC4825172	0.681	484.5 Da LogP -1.78 TPSA 203.5	2 viol.	✓ Clean	`C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H]1[C…`
ZINC4825178	0.681	484.5 Da LogP -1.78 TPSA 203.5	2 viol.	✓ Clean	`C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1[C@H…`
ZINC4825185	0.681	484.5 Da LogP -1.78 TPSA 203.5	2 viol.	✓ Clean	`C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1[C@…`
ZINC24951137	0.662	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…`
ZINC13488353	0.657	459.5 Da LogP -1.38 TPSA 221.3	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@…`
ZINC31475423	0.657	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC2390999	0.655	275.3 Da LogP -1.99 TPSA 172.8	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC2047403	0.648	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	0.648	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	0.648	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	0.648	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC3830178	0.648	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	0.648	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	0.648	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	0.648	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[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.