Protein profile

KP13_04258

Oxygen-insensitive NADPH nitroreductase

Genome: KpKP13

Gene: nfsA AHE45488.1 Structure source: AlphaFold + ColabFold UniProt A0A2X3EXK0

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Amino acids 240

Annotations 1

Features 13

PDB binders 2

Druggability 0.858

Overview

Basic information about this protein and its source genome.

Accession: KP13_04258
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: nfsA AHE45488.1
Status: annotated
Amino acids: 240
Structure source: AlphaFold + 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: 97.58

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 0.858

Structure A0A2X3EXK0

Pocket Pocket 16

P2Rank 0.017

Structure A0A2X3EXK0

Pocket Pocket 1

ColabFold model

FPocket 0.854 · Pocket 9

P2Rank 0.024 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 85 / 4744 genomes with a hit

Normalized 0.018

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.

13 records

Show feature table

Start	End	DB	Term	Name
4	225	CDD	cd02146	NfsA-like
4	225	InterPro	IPR016446	Flavin oxidoreductase Frp family
1	240	PIRSF	PIRSF005426	Frp
1	240	InterPro	IPR016446	Flavin oxidoreductase Frp family
9	159	Pfam	PF00881	Nitroreductase family
9	159	InterPro	IPR029479	Nitroreductase
1	239	SUPERFAMILY	SSF55469	FMN-dependent nitroreductase-like
1	239	InterPro	IPR000415	Nitroreductase-like
1	240	Gene3D	G3DSA:3.40.109.10	NADH Oxidase
1	240	InterPro	IPR000415	Nitroreductase-like
1	239	PANTHER	PTHR43425	OXYGEN-INSENSITIVE NADPH NITROREDUCTASE
1	239	InterPro	IPR016446	Flavin oxidoreductase Frp family
1	240	FunFam	G3DSA:3.40.109.10:FF:000006	Oxygen-insensitive NADPH nitroreductase

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_A0A2X3EXK0	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04258	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
16				0.858

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
9				0.854
2				0.421
13				0.417

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				1.15	0.009
2				1.09	0.007

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.

57 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
HQE	7NMP	P17117	110.1 Da LogP 1.10 TPSA 40.5	✓ Ro5	✓ Clean	`c1cc(ccc1O)O`
U6Z	7NB9	P17117	238.2 Da LogP 0.07 TPSA 118.1	✓ Ro5	✓ Clean	`c1cc(oc1/C=N/N2CC(=O)NC2=O)N(=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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL23065	Q8X6S1	7.00	534.0 Da LogP 2.28 TPSA 132.6	1 viol.	Alert	`NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCI…`
CHEMBL22592	Q8X6S1	6.72	440.0 Da LogP 2.20 TPSA 132.6	✓ Ro5	Alert	`NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCB…`
CHEMBL23216	Q8X6S1	6.64	534.0 Da LogP 2.28 TPSA 132.6	1 viol.	✓ Clean	`NC(=O)c1cc(N(CCI)CCI)c([N+](=O)[O-])cc1[N+](=O)…`
CHEMBL23612	Q8X6S1	6.60	440.0 Da LogP 2.20 TPSA 132.6	✓ Ro5	✓ Clean	`NC(=O)c1cc(N(CCBr)CCBr)c([N+](=O)[O-])cc1[N+](=…`
CB1	Q8X6S1	6.05	252.2 Da LogP 0.42 TPSA 132.4	✓ Ro5	✓ Clean	`c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O…`

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
ZINC253533390	1.000	238.2 Da LogP 0.07 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC3875368	1.000	238.2 Da LogP 0.07 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1`
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-]`
ZINC7997568	1.000	238.2 Da LogP 0.07 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC1903865821	0.739	264.2 Da LogP 0.74 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(N=CC=Cc2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC254656089	0.739	264.2 Da LogP 0.74 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC254656092	0.739	264.2 Da LogP 0.74 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(N=C/C=C\c2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC31430192	0.739	264.2 Da LogP 0.74 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(/N=C\C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC31430194	0.739	264.2 Da LogP 0.74 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(/N=C\C=C\c2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC6093527	0.739	264.2 Da LogP 0.74 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC6132789	0.739	264.2 Da LogP 0.74 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(/N=C/C=C\c2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC13558894	0.727	262.3 Da LogP 4.43 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(-c2ccc(-c3ccc(O)cc3)cc2)cc1`
ZINC4013999	0.725	254.2 Da LogP 0.67 TPSA 132.6	✓ Ro5	Alert	`CN(C)c1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC4014002	0.714	282.3 Da LogP 1.45 TPSA 132.6	✓ Ro5	Alert	`CCN(CC)c1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O…`
ZINC226823333	0.708	290.2 Da LogP 1.29 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(/N=C\C=C\C=C\c2ccc([N+](=O)[O-])o2)C(=O)…`
ZINC2568036	0.673	314.3 Da LogP 1.74 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(…`
ZINC4773940	0.667	280.2 Da LogP 1.02 TPSA 109.6	✓ Ro5	✓ Clean	`CN(C)C(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)…`
ZINC3129777	0.656	254.2 Da LogP -0.30 TPSA 172.5	✓ Ro5	✓ Clean	`NC(=O)c1cc(C(N)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC1803	0.652	224.2 Da LogP 0.55 TPSA 101.0	✓ Ro5	✓ Clean	`O=C1NCCN1/N=C/c1ccc([N+](=O)[O-])o1`
ZINC8602860	0.652	224.2 Da LogP 0.55 TPSA 101.0	✓ Ro5	✓ Clean	`O=C1NCCN1/N=C\c1ccc([N+](=O)[O-])o1`
ZINC100492888	0.625	254.2 Da LogP -0.22 TPSA 138.3	✓ Ro5	✓ Clean	`O=C1CN(/N=C/c2cc(O)c([N+](=O)[O-])o2)C(=O)N1`
ZINC71772497	0.625	252.2 Da LogP 0.42 TPSA 109.3	✓ Ro5	✓ Clean	`CN1C(=O)CN(/N=C/c2ccc([N+](=O)[O-])o2)C1=O`
ZINC113418	0.617	225.2 Da LogP 0.97 TPSA 98.2	✓ Ro5	✓ Clean	`O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1`
ZINC250090469	0.617	225.2 Da LogP 0.97 TPSA 98.2	✓ Ro5	✓ Clean	`O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1`
ZINC7997571	0.617	225.2 Da LogP 0.97 TPSA 98.2	✓ Ro5	✓ Clean	`O=C1OCCN1/N=C\c1ccc([N+](=O)[O-])o1`
ZINC391103	0.615	220.0 Da LogP 2.00 TPSA 20.2	✓ Ro5	✓ Clean	`Oc1ccc(I)cc1`
ZINC299888247	0.612	238.2 Da LogP 0.94 TPSA 101.0	✓ Ro5	✓ Clean	`C[C@H]1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC299888248	0.612	238.2 Da LogP 0.94 TPSA 101.0	✓ Ro5	✓ Clean	`C[C@@H]1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC16892587	0.604	241.2 Da LogP 1.69 TPSA 89.0	✓ Ro5	✓ Clean	`O=C1SCCN1/N=C\c1ccc([N+](=O)[O-])o1`
ZINC1693520	0.604	241.2 Da LogP 1.69 TPSA 89.0	✓ Ro5	✓ Clean	`O=C1SCCN1/N=C/c1ccc([N+](=O)[O-])o1`
ZINC1482118	0.600	268.2 Da LogP -0.26 TPSA 129.5	✓ Ro5	✓ Clean	`O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1CO`
ZINC1693540	0.592	239.2 Da LogP 1.36 TPSA 98.2	✓ Ro5	✓ Clean	`O=C1OCCCN1/N=C/c1ccc([N+](=O)[O-])o1`
ZINC17063750	0.592	240.2 Da LogP 0.71 TPSA 83.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(/C=N\N2CCNC2=S)o1`
ZINC2156	0.592	240.2 Da LogP 0.71 TPSA 83.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(/C=N/N2CCNC2=S)o1`
ZINC8580437	0.592	239.2 Da LogP 1.36 TPSA 98.2	✓ Ro5	✓ Clean	`O=C1OCCCN1/N=C\c1ccc([N+](=O)[O-])o1`
ZINC148017094	0.583	238.2 Da LogP 0.07 TPSA 118.0	✓ Ro5	✓ Clean	`O=C1CNC(=O)N1/N=C/c1ccc([N+](=O)[O-])o1`
ZINC1693537	0.580	239.2 Da LogP 1.36 TPSA 98.2	✓ Ro5	✓ Clean	`C[C@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1`
ZINC334	0.580	239.2 Da LogP 1.36 TPSA 98.2	✓ Ro5	✓ Clean	`C[C@@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1`
ZINC4759153	0.580	239.2 Da LogP 1.36 TPSA 98.2	✓ Ro5	✓ Clean	`C[C@@H]1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)O1`
ZINC4759154	0.580	239.2 Da LogP 1.36 TPSA 98.2	✓ Ro5	✓ Clean	`C[C@H]1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)O1`
ZINC4774376	0.578	292.3 Da LogP 1.24 TPSA 118.4	✓ Ro5	✓ Clean	`C=CCNC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)…`
ZINC57600426	0.578	223.2 Da LogP 2.01 TPSA 71.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(/C=N/N2CCCCC2)o1`
ZINC71772495	0.577	296.2 Da LogP -0.13 TPSA 146.6	✓ Ro5	✓ Clean	`O=C(O)CN1C(=O)CN(/N=C/c2ccc([N+](=O)[O-])o2)C1=O`
ZINC12428972	0.571	214.2 Da LogP 3.51 TPSA 65.2	✓ Ro5	Alert	`Oc1ccc(/N=N/c2ccc(O)cc2)cc1`
ZINC136152	0.571	200.2 Da LogP 2.69 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(Cc2ccc(O)cc2)cc1`
ZINC1510311	0.571	212.2 Da LogP 3.27 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(/C=C/c2ccc(O)cc2)cc1`
ZINC1567925	0.571	287.2 Da LogP 1.97 TPSA 74.9	✓ Ro5	✓ Clean	`O=C1CN(/N=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)N1`
ZINC17109586	0.571	287.2 Da LogP 1.97 TPSA 74.9	✓ Ro5	✓ Clean	`O=C1CN(/N=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)N1`
ZINC2924369	0.571	242.2 Da LogP 2.16 TPSA 74.6	✓ Ro5	Alert	`O=C(C(=O)c1ccc(O)cc1)c1ccc(O)cc1`
ZINC33961815	0.571	210.2 Da LogP 2.50 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(C#Cc2ccc(O)cc2)cc1`

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.