Protein profile

KP13_03464

Oxygen-insensitive NAD(P)H nitroreductase

Genome: KpKP13

Gene: AHE45840.1 nfnB Structure source: Experimental + ColabFold UniProt A6T5Y2

Export view

Amino acids 217

Annotations 1

Features 10

PDB binders 15

Druggability 0.435

Overview

Basic information about this protein and its source genome.

Accession: KP13_03464
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45840.1 nfnB
Status: annotated
Amino acids: 217
Structure source: Experimental + ColabFold

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

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: Unknown
ColabFold pLDDT: 98.58

Selected Druggability evidence

PDB experimental structure

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 0.435

Structure 8DOR

Pocket Pocket 1

P2Rank 0.03

Structure 8DOR

Pocket Pocket 1

ColabFold model

FPocket 0.249 · Pocket 6

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 69 / 4744 genomes with a hit

Normalized 0.015

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
1	217	Gene3D	G3DSA:3.40.109.10	NADH Oxidase
1	217	InterPro	IPR000415	Nitroreductase-like
1	216	SUPERFAMILY	SSF55469	FMN-dependent nitroreductase-like
1	216	InterPro	IPR000415	Nitroreductase-like
1	217	FunFam	G3DSA:3.40.109.10:FF:000002	Oxygen-insensitive NAD(P)H nitroreductase
8	193	Pfam	PF00881	Nitroreductase family
8	193	InterPro	IPR029479	Nitroreductase
3	210	PANTHER	PTHR23026	NADPH NITROREDUCTASE
2	211	CDD	cd02149	NfsB-like
2	211	InterPro	IPR033878	Oxygen-insensitive NAD(P)H nitroreductase NfsB-like

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

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 8DOR	X-ray	20.00 Å	-	—	PDBe RCSB PDBj File	Viewing
ColabFold KP13_03464	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
4				0.989
2				0.26

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	35.44	0.953
2	31.9	0.941
3	29.8	0.933
4	27.42	0.92
5	10.77	0.578

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
6				0.249
12				0.209

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.

65 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
2HC	1V5Z	P46072	164.2 Da LogP 1.49 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)\C=C\C(=O)O)O`
4HC	1V5Y	P46072	162.1 Da LogP 1.50 TPSA 50.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=CC(=O)O2)O`
4NB	5J8G	Q01234	167.1 Da LogP 1.29 TPSA 80.4	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)[N+](=O)[O-]`
BEL	1OON	P38489	510.1 Da LogP 1.60 TPSA 152.8	1 viol.	✓ Clean	`c1c(c(cc(c1N(CCBr)CCBr)[N+](=O)[O-])[N+](=O)[O-…`
BEZ	1KQB	Q01234	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
CB1	1IDT	P38489	252.2 Da LogP 0.42 TPSA 132.4	✓ Ro5	✓ Clean	`c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O…`
DND	5J8D	Q01234	665.4 Da LogP -2.42 TPSA 312.5	3 viol.	✓ Clean	`c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(…`
DTC	1OOQ	P38489	336.3 Da LogP 2.21 TPSA 86.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4ccccc4OC3=O`
FLC	3HZN	P15888	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
MLI	3HZN	P15888	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
NFZ	1YKI	P38489	198.1 Da LogP 0.19 TPSA 123.8	✓ Ro5	✓ Clean	`c1cc(oc1\C=N\NC(=O)N)[N+](=O)[O-]`
NIO	6WT2	A0A0U1RIB4	123.1 Da LogP 0.78 TPSA 50.2	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)O`
SIN	3HZN	P15888	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
SN2	1OO6	P38489	351.1 Da LogP 1.89 TPSA 132.6	✓ Ro5	✓ Clean	`c1c(c(cc(c1N(CCCl)CCCl)[N+](=O)[O-])[N+](=O)[O-…`
TLA	3HZN	P15888	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@@H]([C@H](C(=O)O)O)(C(=O)O)O`

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).

No ChEMBL hits found through similar proteins.

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
ZINC4475105	1.000	252.2 Da LogP 0.42 TPSA 132.4	✓ Ro5	✓ Clean	`NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC168904	0.875	243.2 Da LogP 2.96 TPSA 80.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1`
ZINC281559	0.875	271.2 Da LogP 2.52 TPSA 97.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1`
ZINC3269660	0.824	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC238950253	0.785	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950256	0.785	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950259	0.785	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950261	0.785	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC1675827	0.778	307.3 Da LogP 2.13 TPSA 114.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1`
ZINC19806403	0.778	275.3 Da LogP 3.44 TPSA 80.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1`
ZINC235952	0.778	259.2 Da LogP 3.09 TPSA 89.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1`
ZINC2504355	0.778	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccccc2)cc1`
ZINC16892582	0.769	214.2 Da LogP 0.35 TPSA 106.7	✓ Ro5	✓ Clean	`NC(=S)N/N=C\c1ccc([N+](=O)[O-])o1`
ZINC967470	0.769	214.2 Da LogP 0.35 TPSA 106.7	✓ Ro5	✓ Clean	`NC(=S)N/N=C/c1ccc([N+](=O)[O-])o1`
ZINC1592410	0.739	212.2 Da LogP 1.54 TPSA 59.9	✓ Ro5	Alert	`O=C(C(=O)c1cccnc1)c1cccnc1`
ZINC2173334	0.739	300.2 Da LogP 2.57 TPSA 120.4	✓ Ro5	Alert	`O=C(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[…`
ZINC4892440	0.724	301.3 Da LogP 2.94 TPSA 121.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc([N+](=O)[O-])cc1`
ZINC1556486	0.720	266.3 Da LogP 3.39 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O`
ZINC1688116	0.708	272.2 Da LogP 2.73 TPSA 103.3	✓ Ro5	✓ Clean	`O=C(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])c…`
ZINC1857777485	0.704	224.3 Da LogP 3.29 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(C=Cc1ccccc1O)c1ccccc1`
ZINC3894725	0.704	224.3 Da LogP 3.29 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1O)c1ccccc1`
ZINC4566597	0.704	224.3 Da LogP 3.29 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccccc1O)c1ccccc1`
ZINC123863	0.700	286.2 Da LogP 2.55 TPSA 109.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1`
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`
ZINC15636539	0.700	287.2 Da LogP 2.51 TPSA 106.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1`
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`
ZINC3129761	0.700	383.4 Da LogP 3.79 TPSA 114.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(S(=O)(=O)c2ccc(-c3ccc([N+](=O)[O-])…`
ZINC12359024	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC13533920	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1532740	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC1549593	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC2013424	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC2555760	0.692	255.2 Da LogP 2.66 TPSA 77.3	✓ Ro5	Alert	`O=C(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1`
ZINC3581021	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC3860635	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC5783661	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC6072527	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1672966	0.688	210.2 Da LogP 2.75 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1)c1ccccc1`
ZINC34057267	0.684	274.3 Da LogP 4.72 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1`
ZINC1556187	0.679	316.2 Da LogP 2.43 TPSA 140.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[…`
ZINC12360002	0.671	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.671	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.671	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.671	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.671	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.671	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.671	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.671	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.671	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.671	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`

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.