Protein profile

KP13_04508

N-hydroxyarylamine O-acetyltransferase

Genome: KpKP13

Gene: AHE44382.1 nhoA Structure source: AlphaFold + ColabFold UniProt A0A430I4J4

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Amino acids 281

Annotations 4

Features 17

PDB binders 5

Druggability 0.897

Overview

Basic information about this protein and its source genome.

Accession: KP13_04508
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44382.1 nhoA
Status: annotated
Amino acids: 281
Structure source: AlphaFold + ColabFold

2.3.1.118

GO:0016407 Catalysis of the transfer of an acetyl group to an acceptor molecule. GO:0004060 Catalysis of the reaction: acetyl-CoA + an arylamine = CoA + an N-acetylarylamine. GO:0046990 Catalysis of the reaction: acetyl-CoA + an N-hydroxyarylamine = CoA + an N-acetoxyarylamine.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 26.316
Human E-value: 1.09e-17
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 74.021
DEG E-value: 9.94e-158
Localization: Cytoplasmic
ColabFold pLDDT: 95.69

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 0.897

Structure A0A430I4J4

Pocket Pocket 3

P2Rank 0.888

Structure A0A430I4J4

Pocket Pocket 1

ColabFold model

FPocket 0.582 · Pocket 14

P2Rank 0.906 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 53 / 4744 genomes with a hit

Normalized 0.011

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

2.3.1.118

Gene Ontology (GO)

GO:0016407 Catalysis of the transfer of an acetyl group to an acceptor molecule.
GO:0004060 Catalysis of the reaction: acetyl-CoA + an arylamine = CoA + an N-acetylarylamine.
GO:0046990 Catalysis of the reaction: acetyl-CoA + an N-hydroxyarylamine = CoA + an N-acetoxyarylamine.

Sequence Features

Domain/signature hits from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
5	256	PANTHER	PTHR11786	N-HYDROXYARYLAMINE O-ACETYLTRANSFERASE
5	256	InterPro	IPR001447	Arylamine N-acetyltransferase
3	269	SUPERFAMILY	SSF54001	Cysteine proteinases
3	269	InterPro	IPR038765	Papain-like cysteine peptidase superfamily
1	84	Gene3D	G3DSA:6.10.140.1930	-
85	198	Gene3D	G3DSA:2.40.128.150	Cysteine proteinases
22	255	Pfam	PF00797	N-acetyltransferase
22	255	InterPro	IPR001447	Arylamine N-acetyltransferase
199	281	Gene3D	G3DSA:3.30.1120.150	-
69	91	PRINTS	PR01543	Arylamine N-acetyltransferase signature
69	91	InterPro	IPR001447	Arylamine N-acetyltransferase
101	126	PRINTS	PR01543	Arylamine N-acetyltransferase signature
101	126	InterPro	IPR001447	Arylamine N-acetyltransferase
21	44	PRINTS	PR01543	Arylamine N-acetyltransferase signature
21	44	InterPro	IPR001447	Arylamine N-acetyltransferase
45	68	PRINTS	PR01543	Arylamine N-acetyltransferase signature
45	68	InterPro	IPR001447	Arylamine N-acetyltransferase

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_A0A430I4J4	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04508	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
3				0.897

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	20.66	0.859
2	2.04	0.045
3	1.26	0.013

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
14				0.582

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				24.3	0.897
2				2.0	0.043

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.

62 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
ACM	2IJA	P18440	59.1 Da LogP -0.51 TPSA 43.1	✓ Ro5	✓ Clean	`CC(=O)N`
AZI	4C5P	B2HIZ6	42.0 Da LogP 0.87 TPSA 58.7	✓ Ro5	Alert	`[N-]=[N+]=[N-]`
HLZ	3LTW	B2HIZ6	160.2 Da LogP 0.92 TPSA 63.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)cnnc2NN`
KH2	4DMO	Q81AS3	221.3 Da LogP 0.55 TPSA 57.2	✓ Ro5	✓ Clean	`C[N+]1(CCCCC1)CCCS(=O)(=O)[O-]`
P18	4B55	B2HIZ6	150.2 Da LogP 1.25 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)CCO`

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
CHEMBL3262086	P18440	6.92	419.5 Da LogP 2.95 TPSA 118.4	✓ Ro5	Alert	`Nc1cccc2c1C(=O)C(NS(=O)(=O)c1ccccc1)=C(Nc1ccccc…`
CHEMBL458614	P18440	6.86	489.1 Da LogP 3.09 TPSA 49.3	✓ Ro5	Alert	`O=C1NC(=S)S/C1=C\c1cc(I)c(O)c(I)c1`
CHEMBL511164	P50295	6.52	312.4 Da LogP 3.43 TPSA 46.3	✓ Ro5	Alert	`NN1C(=O)/C(=C/c2ccccc2-c2ccccc2)SC1=S`
CHEMBL3262085	P18440	6.27	447.5 Da LogP 3.57 TPSA 118.4	✓ Ro5	Alert	`Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3c(N)…`
CHEMBL457919	P18440	6.22	237.3 Da LogP 1.88 TPSA 49.3	✓ Ro5	Alert	`O=C1NC(=S)S/C1=C\c1cccc(O)c1`
CHEMBL3262049	P18440	6.05	483.3 Da LogP 4.13 TPSA 92.3	✓ Ro5	Alert	`O=C1C(Nc2ccc(Br)cc2)=C(NS(=O)(=O)c2ccccc2)C(=O)…`
CHEMBL458955	P50295	6.00	265.4 Da LogP 2.53 TPSA 29.5	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1`

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
ZINC1199578	1.000	265.4 Da LogP 2.53 TPSA 29.5	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1`
ZINC13548772	1.000	265.4 Da LogP 2.53 TPSA 29.5	✓ Ro5	Alert	`COc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1`
ZINC16383337	1.000	489.1 Da LogP 3.09 TPSA 49.3	✓ Ro5	Alert	`O=C1NC(=S)S/C1=C/c1cc(I)c(O)c(I)c1`
ZINC2978066	0.850	401.5 Da LogP 3.98 TPSA 48.0	✓ Ro5	Alert	`COc1ccc(OCCOc2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)cc1`
ZINC33430444	0.829	415.5 Da LogP 4.37 TPSA 48.0	✓ Ro5	Alert	`COc1ccc(OCCCOc2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)cc1`
ZINC4755396	0.829	415.5 Da LogP 4.37 TPSA 48.0	✓ Ro5	Alert	`COc1ccc(OCCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)cc1`
ZINC1194214	0.805	393.2 Da LogP 2.49 TPSA 58.6	✓ Ro5	Alert	`COc1cc(/C=C2/SC(=S)NC2=O)cc(I)c1O`
ZINC16195047	0.805	393.2 Da LogP 2.49 TPSA 58.6	✓ Ro5	Alert	`COc1cc(/C=C2\SC(=S)NC2=O)cc(I)c1O`
ZINC6638255	0.794	392.6 Da LogP 3.35 TPSA 40.6	✓ Ro5	Alert	`CN1C(=O)/C(=C\c2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)SC…`
ZINC161099	0.762	238.3 Da LogP 3.53 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccc1)c1ccccc1`
ZINC13786244	0.756	411.5 Da LogP 4.15 TPSA 55.8	✓ Ro5	Alert	`COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3/SC(=S)N(C)C3=O)c…`
ZINC994429	0.750	407.3 Da LogP 2.88 TPSA 58.6	✓ Ro5	Alert	`CCOc1cc(/C=C2/SC(=S)NC2=O)cc(I)c1O`
ZINC15011493	0.744	295.4 Da LogP 2.53 TPSA 38.8	✓ Ro5	Alert	`COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(OC)c1`
ZINC2931348	0.744	295.4 Da LogP 2.53 TPSA 38.8	✓ Ro5	Alert	`COc1cc(/C=C2\SC(=S)N(C)C2=O)cc(OC)c1`
ZINC12341774	0.737	249.3 Da LogP 2.36 TPSA 46.6	✓ Ro5	✓ Clean	`COc1ccc(/C=C2\SC(=O)N(C)C2=O)cc1`
ZINC13140379	0.737	265.4 Da LogP 2.50 TPSA 49.3	✓ Ro5	Alert	`Cc1cc(/C=C2/SC(=S)NC2=O)cc(C)c1O`
ZINC1579723	0.737	265.4 Da LogP 2.50 TPSA 49.3	✓ Ro5	Alert	`Cc1cc(/C=C2\SC(=S)NC2=O)cc(C)c1O`
ZINC1154466	0.732	293.4 Da LogP 3.31 TPSA 29.5	✓ Ro5	Alert	`CCCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S`
ZINC33286143	0.732	279.4 Da LogP 2.92 TPSA 29.5	✓ Ro5	Alert	`CCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1`
ZINC5863305	0.732	293.4 Da LogP 3.31 TPSA 29.5	✓ Ro5	Alert	`CCCN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S`
ZINC975156	0.732	279.4 Da LogP 2.92 TPSA 29.5	✓ Ro5	Alert	`CCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1`
ZINC1083143	0.725	266.3 Da LogP 1.77 TPSA 55.6	✓ Ro5	Alert	`COc1ccc(/C=C2/SC(=S)N(N)C2=O)cc1`
ZINC13680667	0.725	266.3 Da LogP 1.77 TPSA 55.6	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(=S)N(N)C2=O)cc1`
ZINC3998460	0.718	404.4 Da LogP 3.37 TPSA 92.3	✓ Ro5	Alert	`O=C1C(Nc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2cc…`
ZINC1176105	0.714	293.4 Da LogP 2.44 TPSA 46.6	✓ Ro5	Alert	`CC(=O)Oc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1`
ZINC16928030	0.714	288.3 Da LogP 3.01 TPSA 75.6	✓ Ro5	✓ Clean	`c1ccc2c(NNc3nncc4ccccc34)nncc2c1`
ZINC22058201	0.714	273.3 Da LogP 3.32 TPSA 63.6	✓ Ro5	✓ Clean	`c1ccc2c(Nc3nncc4ccccc34)nncc2c1`
ZINC225391748	0.714	291.4 Da LogP 3.08 TPSA 29.5	✓ Ro5	Alert	`COc1ccc(/C=C/C=C2\SC(=S)N(C)C2=O)cc1`
ZINC4015002	0.714	265.4 Da LogP 2.53 TPSA 29.5	✓ Ro5	Alert	`COc1cccc(/C=C2\SC(=S)N(C)C2=O)c1`
ZINC41077628	0.714	329.4 Da LogP 1.86 TPSA 63.7	✓ Ro5	Alert	`CN1C(=O)/C(=C/c2ccc(OS(C)(=O)=O)cc2)SC1=S`
ZINC4919433	0.714	301.3 Da LogP 3.12 TPSA 29.5	✓ Ro5	Alert	`CN1C(=O)/C(=C\c2ccc(OC(F)F)cc2)SC1=S`
ZINC12341792	0.711	249.4 Da LogP 2.83 TPSA 20.3	✓ Ro5	Alert	`Cc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1`
ZINC12341793	0.711	249.4 Da LogP 2.83 TPSA 20.3	✓ Ro5	Alert	`Cc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1`
ZINC5046005	0.711	263.3 Da LogP 2.33 TPSA 37.4	✓ Ro5	Alert	`CN1C(=O)/C(=C\c2ccc(C=O)cc2)SC1=S`
ZINC966595	0.711	263.3 Da LogP 2.33 TPSA 37.4	✓ Ro5	Alert	`CN1C(=O)/C(=C/c2ccc(C=O)cc2)SC1=S`
ZINC1083145	0.707	270.8 Da LogP 2.41 TPSA 46.3	✓ Ro5	Alert	`NN1C(=O)/C(=C\c2ccccc2Cl)SC1=S`
ZINC1083146	0.707	270.8 Da LogP 2.41 TPSA 46.3	✓ Ro5	Alert	`NN1C(=O)/C(=C/c2ccccc2Cl)SC1=S`
ZINC1236474	0.707	357.5 Da LogP 4.11 TPSA 38.8	✓ Ro5	Alert	`COc1ccc(/C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)cc1`
ZINC12625250	0.707	357.5 Da LogP 4.11 TPSA 38.8	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)cc1`
ZINC18063985	0.707	307.4 Da LogP 3.69 TPSA 29.5	✓ Ro5	Alert	`COc1ccc(/C=C2/SC(=S)N(C(C)(C)C)C2=O)cc1`
ZINC5371316	0.707	307.4 Da LogP 3.69 TPSA 29.5	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(=S)N(C(C)(C)C)C2=O)cc1`
ZINC13940825	0.702	401.5 Da LogP 3.98 TPSA 48.0	✓ Ro5	Alert	`COc1cccc(OCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)c1`
ZINC4603395	0.702	401.5 Da LogP 3.98 TPSA 48.0	✓ Ro5	Alert	`COc1cccc(OCCOc2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)c1`
ZINC16115900	0.698	293.4 Da LogP 3.31 TPSA 29.5	✓ Ro5	Alert	`CCCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1`
ZINC16692938	0.698	295.4 Da LogP 1.89 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(=S)N(CCO)C2=O)cc1`
ZINC1903969	0.698	291.4 Da LogP 3.08 TPSA 29.5	✓ Ro5	Alert	`C=CCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1`
ZINC2361529	0.698	295.4 Da LogP 1.89 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(/C=C2/SC(=S)N(CCO)C2=O)cc1`
ZINC2677956	0.698	293.4 Da LogP 3.31 TPSA 29.5	✓ Ro5	Alert	`CCCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1`
ZINC2820085	0.698	309.4 Da LogP 2.54 TPSA 38.8	✓ Ro5	Alert	`COCCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S`
ZINC6008159	0.698	309.4 Da LogP 2.54 TPSA 38.8	✓ Ro5	Alert	`COCCN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S`

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.