Protein profile

KP13_05517

Nitronate monooxygenase

Genome: KpKP13

Gene: AHE44522.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GT14

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Amino acids 325

Annotations 1

Features 8

PDB binders 4

Druggability 0.663

Overview

Basic information about this protein and its source genome.

Accession: KP13_05517
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44522.1
Status: annotated
Amino acids: 325
Structure source: AlphaFold + ColabFold

GO:0018580 Catalysis of the reaction: ethylnitronate + O2 = acetaldehyde + nitrite.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 96.74

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 0.663

Structure A0A0H3GT14

Pocket Pocket 14

P2Rank 0.951

Structure A0A0H3GT14

Pocket Pocket 1

ColabFold model

FPocket 0.904 · Pocket 14

P2Rank 0.94 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 27 / 4744 genomes with a hit

Normalized 0.006

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0018580 Catalysis of the reaction: ethylnitronate + O2 = acetaldehyde + nitrite.

Sequence Features

Domain/signature hits from InterPro and related databases.

8 records

Show feature table

Start	End	DB	Term	Name
12	248	CDD	cd04730	NPD_like
12	248	InterPro	IPR004136	Nitronate monooxygenase
7	323	Pfam	PF03060	Nitronate monooxygenase
7	323	InterPro	IPR004136	Nitronate monooxygenase
4	323	PANTHER	PTHR32332	2-NITROPROPANE DIOXYGENASE
2	325	Gene3D	G3DSA:3.20.20.70	Aldolase class I
2	325	InterPro	IPR013785	Aldolase-type TIM barrel
5	323	SUPERFAMILY	SSF51412	Inosine monophosphate dehydrogenase (IMPDH)

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_A0A0H3GT14	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05517	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
14				0.663

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				26.29	0.912
2				2.9	0.092

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				0.904

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	24.22	0.896
2	4.65	0.202
3	1.32	0.015

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.

69 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
N1P	4QIU	A0A0M3KKW2	89.1 Da LogP 0.67 TPSA 43.1	✓ Ro5	✓ Clean	`CCC[N+](=O)[O-]`
NIE	4QIT	A0A0M3KKW1	75.1 Da LogP 0.28 TPSA 43.1	✓ Ro5	✓ Clean	`CC[N+](=O)[O-]`
NIS	2GJN	Q9I4V0	89.1 Da LogP 0.67 TPSA 43.1	✓ Ro5	✓ Clean	`CC(C)[N+](=O)[O-]`
TUI	2Z6J	Q9FBC5	482.5 Da LogP 3.86 TPSA 142.1	✓ Ro5	✓ Clean	`c1ccnc(c1)Sc2cnc(s2)NC(=O)NCc3[nH]cc(n3)c4ccc(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
CHEMBL244805	Q9FBC5	8.62	487.4 Da LogP 5.16 TPSA 95.6	1 viol.	✓ Clean	`O=C(NCc1ncc(-c2ccc(Br)cc2)[nH]1)Nc1ncc(Sc2ccccn…`
CHEMBL392732	Q9FBC5	8.43	477.4 Da LogP 5.71 TPSA 95.6	1 viol.	✓ Clean	`O=C(NCc1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1)Nc1ncc(Sc2c…`
CHEMBL390211	Q9FBC5	8.35	721.7 Da LogP 7.02 TPSA 138.8	2 viol.	✓ Clean	`Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c…`
CHEMBL390894	Q9FBC5	8.28	487.4 Da LogP 5.16 TPSA 95.6	1 viol.	✓ Clean	`O=C(NCc1ncc(-c2cccc(Br)c2)[nH]1)Nc1ncc(Sc2ccccn…`
CHEMBL175157	Q9FBC5	8.03	671.6 Da LogP 5.87 TPSA 138.8	2 viol.	✓ Clean	`Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c…`
CHEMBL244962	Q9FBC5	7.80	702.7 Da LogP 8.01 TPSA 117.6	2 viol.	✓ Clean	`Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c…`
CHEMBL390895	Q9FBC5	7.54	672.4 Da LogP 7.23 TPSA 104.7	2 viol.	✓ Clean	`Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c…`
CHEMBL242241	Q9FBC5	7.47	504.5 Da LogP -0.47 TPSA 144.9	1 viol.	✓ Clean	`O=C([O-])COc1ccc(-c2cnc(CNC(=O)Nc3ncc(Sc4ccccn4…`
CHEMBL235272	Q9FBC5	7.43	450.5 Da LogP 4.11 TPSA 125.8	✓ Ro5	✓ Clean	`NC(=O)c1ccc(Sc2cnc(NC(=O)NCc3nc(-c4ccccc4)c[nH]…`
CHEMBL237639	Q9FBC5	7.43	407.5 Da LogP 5.01 TPSA 82.7	1 viol.	✓ Clean	`O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(Sc2ccccc2)s1`
CHEMBL244804	Q9FBC5	7.38	408.5 Da LogP 4.40 TPSA 95.6	✓ Ro5	✓ Clean	`O=C(NCc1ncc(-c2ccccc2)[nH]1)Nc1ncc(Sc2ccccn2)s1`
CHEMBL245045	Q9FBC5	7.06	427.5 Da LogP 3.41 TPSA 116.8	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)NCc3nc(-c4ccccc4)c[nH]…`
CHEMBL235273	Q9FBC5	7.01	451.5 Da LogP 4.70 TPSA 120.0	✓ Ro5	✓ Clean	`O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(Sc2ccc(C(=O)…`
CHEMBL237638	Q9FBC5	6.42	375.5 Da LogP 4.52 TPSA 82.7	✓ Ro5	✓ Clean	`O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(-c2ccccc2)s1`
CHEMBL237837	Q9FBC5	6.13	401.5 Da LogP 2.90 TPSA 116.8	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2…`

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
ZINC12323660	0.703	432.6 Da LogP 3.45 TPSA 104.8	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CSCc3nc4ccccc4[nH]3)sc…`
ZINC38489475	0.652	469.6 Da LogP 3.43 TPSA 108.0	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)C3CCN(Cc4nc5ccccc5[nH]…`
ZINC6144072	0.642	446.6 Da LogP 4.09 TPSA 104.8	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CCCSc3nc4ccccc4[nH]3)s…`
ZINC8974189	0.610	347.4 Da LogP 3.34 TPSA 88.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccccc3)sc2c1`
ZINC97616521	0.607	329.4 Da LogP 1.90 TPSA 91.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1`
ZINC69777982	0.593	291.4 Da LogP 2.70 TPSA 74.2	✓ Ro5	✓ Clean	`CC(C)(O)CNC(=O)Nc1ncc(-c2ccccc2)s1`
ZINC2658090	0.591	385.5 Da LogP 3.36 TPSA 91.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Cc3c[nH]c4ccccc34)sc2c1`
ZINC4679732	0.587	372.5 Da LogP 3.74 TPSA 76.1	✓ Ro5	✓ Clean	`C/C(=C\c1ccccc1)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1`
ZINC6700960	0.587	397.5 Da LogP 4.50 TPSA 88.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Nc3cccc4ccccc34)sc2c1`
ZINC78603810	0.587	363.8 Da LogP 2.55 TPSA 91.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2nc3ccccc3[nH]2)c1`
ZINC72306134	0.586	345.5 Da LogP 3.63 TPSA 78.9	✓ Ro5	✓ Clean	`CNc1nc(CNC(=O)Nc2ncc(-c3ccccc3)s2)cs1`
ZINC13135072	0.585	422.5 Da LogP 4.55 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)s…`
ZINC6648282	0.585	408.5 Da LogP 4.62 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccccc3)sc2c1`
ZINC2886225	0.581	361.4 Da LogP 3.65 TPSA 88.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1`
ZINC16678044	0.580	428.5 Da LogP 2.51 TPSA 121.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CCc3nc4ccccc4c(=O)[nH]…`
ZINC3242454	0.578	408.5 Da LogP 4.62 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccccc4)cc3)sc…`
ZINC9089909	0.576	332.4 Da LogP 2.95 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3)sc2c1`
ZINC3264893	0.574	346.4 Da LogP 2.88 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Cc3ccccc3)sc2c1`
ZINC18185404	0.574	423.5 Da LogP 4.32 TPSA 89.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccccc2)ccc1C(=O)Nc1nc2ccc(S(C)(=O)=O)c…`
ZINC953121	0.574	438.5 Da LogP 4.38 TPSA 85.4	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)COc3ccc(-c4ccccc4)cc3)…`
ZINC116241	0.571	270.3 Da LogP 1.66 TPSA 76.1	✓ Ro5	✓ Clean	`CC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1`
ZINC2772267	0.571	381.9 Da LogP 4.00 TPSA 88.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccccc3Cl)sc2c1`
ZINC2889978	0.571	365.4 Da LogP 3.48 TPSA 88.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccccc3F)sc2c1`
ZINC38212806	0.569	215.3 Da LogP 1.71 TPSA 57.8	✓ Ro5	✓ Clean	`CC(=O)NCc1nc(-c2ccccc2)c[nH]1`
ZINC27793338	0.567	399.5 Da LogP 3.61 TPSA 102.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4ccccc4)on3)sc2…`
ZINC96924932	0.567	399.5 Da LogP 2.79 TPSA 109.0	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(=O)[nH]c4ccccc34)…`
ZINC55108187	0.565	288.3 Da LogP 2.04 TPSA 95.6	✓ Ro5	✓ Clean	`Cc1nsc(NC(=O)NCc2nc3ccccc3[nH]2)n1`
ZINC85557897	0.565	334.4 Da LogP 3.62 TPSA 70.7	✓ Ro5	✓ Clean	`O=C(NCc1nc(-c2ccccc2)c[nH]1)c1nc2ccccc2s1`
ZINC3549764	0.563	380.9 Da LogP 3.53 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Cc3ccccc3Cl)sc2c1`
ZINC9599555	0.563	424.5 Da LogP 2.50 TPSA 110.3	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CCS(=O)(=O)c3ccccc3)sc…`
ZINC4496643	0.561	378.5 Da LogP 3.43 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CSc3ccccc3)sc2c1`
ZINC892887	0.561	362.4 Da LogP 2.72 TPSA 85.4	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)COc3ccccc3)sc2c1`
ZINC145449	0.559	284.4 Da LogP 2.05 TPSA 76.1	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1`
ZINC3248710	0.557	438.5 Da LogP 4.38 TPSA 85.4	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)COc3ccccc3-c3ccccc3)sc…`
ZINC20744499	0.556	460.6 Da LogP 2.81 TPSA 121.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CSCc3nc4ccccc4c(=O)[nH…`
ZINC44902102	0.556	440.5 Da LogP 2.56 TPSA 111.0	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Cn3nc(-c4ccccc4)ccc3=O…`
ZINC4731582	0.556	410.5 Da LogP 2.11 TPSA 110.3	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CS(=O)(=O)c3ccccc3)sc2…`
ZINC8997096	0.556	436.6 Da LogP 4.86 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CC(c3ccccc3)c3ccccc3)s…`
ZINC841201	0.554	458.3 Da LogP 3.56 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3I)sc2c1`
ZINC917642	0.554	374.5 Da LogP 3.66 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1`
ZINC953115	0.554	434.5 Da LogP 4.88 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)/C(=C/c3ccccc3)c3ccccc…`
ZINC14462727	0.552	431.6 Da LogP 4.27 TPSA 89.0	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CCCc3nc4ccccc4s3)sc2c1`
ZINC36354616	0.552	414.5 Da LogP 4.68 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccccc4)s3)sc2…`
ZINC145665	0.550	310.4 Da LogP 2.60 TPSA 76.1	✓ Ro5	✓ Clean	`CC(C)=CC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1`
ZINC74805157	0.550	352.5 Da LogP 3.32 TPSA 76.1	✓ Ro5	✓ Clean	`CC1(C)C(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)C1(C)C`
ZINC2633847	0.549	474.6 Da LogP 4.80 TPSA 93.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4ccccc4)nn3-c3c…`
ZINC49027826	0.549	428.5 Da LogP 2.55 TPSA 121.0	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CNC(=O)c3c[nH]c4ccccc3…`
ZINC252501964	0.548	344.4 Da LogP 2.58 TPSA 96.2	✓ Ro5	✓ Clean	`CN(C)c1noc(CNC(=O)Nc2ncc(-c3ccccc3)s2)n1`
ZINC2737213	0.548	422.5 Da LogP 4.47 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc…`
ZINC62716546	0.548	318.4 Da LogP 3.31 TPSA 59.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NCc3ccccc3)sc2c1`

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.