Protein profile

PA4356

xenobiotic reductase

Genome: NC_002516.2

Gene: PA4356 xenB Structure source: AlphaFold UniProt Q9HW45

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Amino acids 350

Annotations 4

Features 9

PDB binders 9

Druggability 0.767

Overview

Basic information about this protein and its source genome.

Accession: PA4356
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4356 xenB
Status: annotated
Amino acids: 350
Structure source: AlphaFold

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0010181 Binding to flavin mono nucleotide. Flavin mono nucleotide (FMN) is the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes. GO:0016628 Catalysis of an oxidation-reduction (redox) reaction in which a CH-CH group acts as a hydrogen or electron donor and reduces NAD or NADP. 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
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

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 0.767

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MATLFDPIVLGDLELPNRIVMAPLTRCRADEGRVPNALMAEYYAQRADAGLILSEATAVTPMGVGYPDTPGIWSDDQVRGWSNVTKAVHAAGGRIFLQLWHVGRISDPLYLNGELPVAPSAIAAEGHVSLVRPKRPYVTPRALDTEEIADIVEAYRQGAERAKAAGFDGVEIHGANGYLLDQFLQDSTNKRTDRYGGSIENRARLLLEVTDAAISVWGAQRVGVHLAPRADSHDMGDSNRLETFSHVARELGKRGIAFICAREAQADDSIGVALKKAFGGPYIANEQFTLDSANAILAKGDADAVAFGVPFIANPDLVERLRQGAELNPPRPETFYTGGTEGYLDYPTLA

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0010181 Binding to flavin mono nucleotide. Flavin mono nucleotide (FMN) is the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.
GO:0016628 Catalysis of an oxidation-reduction (redox) reaction in which a CH-CH group acts as a hydrogen or electron donor and reduces NAD or NADP.
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.

9 records

Show feature table

Start	End	DB	Term	Name
1	350	FunFam	G3DSA:3.20.20.70:FF:000059	N-ethylmaleimide reductase, FMN-linked
4	328	Pfam	PF00724	NADH:flavin oxidoreductase / NADH oxidase family
4	328	InterPro	IPR001155	NADH:flavin oxidoreductase/NADH oxidase, N-terminal
1	350	Gene3D	G3DSA:3.20.20.70	Aldolase class I
1	350	InterPro	IPR013785	Aldolase-type TIM barrel
3	349	PANTHER	PTHR22893	NADH OXIDOREDUCTASE-RELATED
3	349	InterPro	IPR045247	Oxidoreductase Oye-like
1	349	SUPERFAMILY	SSF51395	FMN-linked oxidoreductases
3	332	CDD	cd02933	OYE_like_FMN

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 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA4356	AlphaFold	—	—	full sequence	—	Viewing

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
1				0.767
2				0.269

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.

59 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
1L5	4JIQ	O31246	163.2 Da LogP 2.32 TPSA 43.1	✓ Ro5	✓ Clean	`C/C(=C\N(=O)=O)/c1ccccc1`
8OZ	5N6G	O31246	148.2 Da LogP 1.78 TPSA 37.3	✓ Ro5	✓ Clean	`C=C(c1ccccc1)C(=O)O`
BEN	6S32	K9TVC9	120.2 Da LogP 0.97 TPSA 49.9	✓ Ro5	✓ Clean	`[H]/N=C(\c1ccccc1)/N`
HBA	6S31	M2XAQ9	122.1 Da LogP 1.20 TPSA 37.3	✓ Ro5	✓ Clean	`c1cc(ccc1C=O)O`
KSW	6S23	M2XAQ9	94.1 Da LogP 1.07 TPSA 17.1	✓ Ro5	✓ Clean	`CC1=CC=CC1=O`
TNL	4AB4	Q88PD0	227.1 Da LogP 1.72 TPSA 129.4	✓ Ro5	✓ Clean	`Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O…`
TXD	2R14	Q51990	667.5 Da LogP -3.30 TPSA 317.6	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
U5N	7BN6	M2XAQ9	98.1 Da LogP 0.49 TPSA 26.3	✓ Ro5	✓ Clean	`C[C@@H]1C=CC(=O)O1`
U6W	7BO0	M2XAQ9	98.1 Da LogP 0.84 TPSA 26.3	✓ Ro5	✓ Clean	`CC1=CCC(=O)O1`

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
ZINC14880028	1.000	227.1 Da LogP 1.72 TPSA 129.4	✓ Ro5	✓ Clean	`Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O…`
ZINC14986130	0.731	216.6 Da LogP 2.46 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC2024025	0.731	261.0 Da LogP 2.57 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC66325551	0.731	200.1 Da LogP 1.95 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1c(F)cc([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC2386334759	0.727	226.2 Da LogP 3.62 TPSA 62.0	✓ Ro5	Alert	`O=Cc1ccc(N=Nc2ccc(O)cc2)cc1`
ZINC2584410	0.684	206.3 Da LogP 4.41 TPSA 0.0	✓ Ro5	✓ Clean	`C=C(C(=C)c1ccccc1)c1ccccc1`
ZINC114532670	0.682	208.3 Da LogP 3.58 TPSA 17.1	✓ Ro5	✓ Clean	`C=C(C(=O)c1ccccc1)c1ccccc1`
ZINC12360002	0.681	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.681	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	0.681	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	0.681	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	0.681	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	0.681	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	0.681	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.681	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	0.681	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.681	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	0.681	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC104057565	0.679	376.2 Da LogP 2.86 TPSA 189.6	✓ Ro5	✓ Clean	`Cc1c([N+](=O)[O-])cc(C(=O)c2cc([N+](=O)[O-])cc(…`
ZINC14984886	0.679	207.1 Da LogP 1.68 TPSA 110.1	✓ Ro5	✓ Clean	`Cc1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC196615947	0.679	212.2 Da LogP 1.82 TPSA 95.5	✓ Ro5	✓ Clean	`COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C`
ZINC1673682	0.655	226.1 Da LogP 1.51 TPSA 123.6	✓ Ro5	✓ Clean	`Cc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC2168812	0.655	212.2 Da LogP 1.30 TPSA 106.5	✓ Ro5	✓ Clean	`Cc1c(CO)cc([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC95494786	0.655	250.1 Da LogP 2.83 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F`
ZINC100099234	0.654	362.3 Da LogP 3.60 TPSA 172.6	✓ Ro5	✓ Clean	`Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1c(C)cc(…`
ZINC104179173	0.652	424.2 Da LogP 2.80 TPSA 258.8	1 viol.	✓ Clean	`O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2c([N+](=O)[O…`
ZINC50258	0.643	225.2 Da LogP 3.35 TPSA 43.1	✓ Ro5	Alert	`O=[N+]([O-])C=C(c1ccccc1)c1ccccc1`
ZINC12359452	0.640	261.0 Da LogP 2.57 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1c([N+](=O)[O-])cc(Br)cc1[N+](=O)[O-]`
ZINC1687553	0.640	308.0 Da LogP 2.42 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1c([N+](=O)[O-])cc(I)cc1[N+](=O)[O-]`
ZINC3844887	0.640	216.6 Da LogP 2.46 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]`
ZINC43220579	0.640	200.1 Da LogP 1.95 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]`
ZINC4096224	0.638	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC1669672	0.633	262.2 Da LogP 1.06 TPSA 140.6	✓ Ro5	✓ Clean	`Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1S(=O)(=O)O`
ZINC2040950	0.633	225.2 Da LogP 0.91 TPSA 129.4	✓ Ro5	✓ Clean	`Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC4118713	0.633	261.2 Da LogP 0.46 TPSA 146.4	✓ Ro5	✓ Clean	`Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1S(N)(=O)=O`
ZINC95696894	0.630	227.1 Da LogP 1.72 TPSA 129.4	✓ Ro5	✓ Clean	`Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N+](=O)[O…`
ZINC148046756	0.625	274.1 Da LogP 2.39 TPSA 37.3	✓ Ro5	✓ Clean	`C=C(C(=O)O)c1ccc(I)cc1`
ZINC1857525985	0.625	308.2 Da LogP 2.47 TPSA 172.6	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cc([N+](=O)[O-])c2cc([N+](=O)[O-]…`
ZINC41669404	0.625	227.1 Da LogP 2.55 TPSA 37.3	✓ Ro5	✓ Clean	`C=C(C(=O)O)c1ccc(Br)cc1`
ZINC1532515	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201893	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`

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.