Protein profile

VK055_2345

4-nitrobenzaldehyde reductase (multifunctional)

Genome: KpATCC43816

Gene: AIK80948.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GN15

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Amino acids 267

Annotations 4

Features 27

PDB binders 4

Druggability 0.46

Overview

Basic information about this protein and its source genome.

Accession: VK055_2345
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK80948.1
Status: annotated
Amino acids: 267
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. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:1990002 Catalysis of the reaction: hydroxyacetone + NADP+ = H+ + methylglyoxal + NADPH. GO:0051596 The chemical reactions and pathways resulting in the breakdown of methylglyoxal, CH3-CO-CHO, the aldehyde of pyruvic acid.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 45.455
Human E-value: 2.99e-10
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 38.976
Localization: Cytoplasmic
ColabFold pLDDT: 98.1

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 0.46

Structure A0A0H3GN15

Pocket Pocket 1

P2Rank 0.92

Structure A0A0H3GN15

Pocket Pocket 1

ColabFold model

FPocket 0.612 · Pocket 1

P2Rank 0.889 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 103 / 4744 genomes with a hit

Normalized 0.022

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 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.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:1990002 Catalysis of the reaction: hydroxyacetone + NADP+ = H+ + methylglyoxal + NADPH.
GO:0051596 The chemical reactions and pathways resulting in the breakdown of methylglyoxal, CH3-CO-CHO, the aldehyde of pyruvic acid.

Sequence Features

Domain/signature hits from InterPro and related databases.

27 records

Show feature table

Start	End	DB	Term	Name
1	266	Gene3D	G3DSA:3.20.20.100	-
1	266	InterPro	IPR036812	NADP-dependent oxidoreductase domain superfamily
12	250	Pfam	PF00248	Aldo/keto reductase family
12	250	InterPro	IPR023210	NADP-dependent oxidoreductase domain
3	250	CDD	cd19139	AKR_AKR3F2
114	131	ProSitePatterns	PS00062	Aldo/keto reductase family signature 2.
114	131	InterPro	IPR018170	Aldo/keto reductase, conserved site
29	46	ProSitePatterns	PS00798	Aldo/keto reductase family signature 1.
29	46	InterPro	IPR018170	Aldo/keto reductase, conserved site
225	245	Coils	Coil	Coil
2	257	PANTHER	PTHR43827	2,5-DIKETO-D-GLUCONIC ACID REDUCTASE
2	257	InterPro	IPR020471	Aldo-keto reductase
1	265	FunFam	G3DSA:3.20.20.100:FF:000016	2,5-diketo-D-gluconic acid reductase B
1	266	PIRSF	PIRSF000097	AKR
1	266	InterPro	IPR020471	Aldo-keto reductase
2	258	SUPERFAMILY	SSF51430	NAD(P)-linked oxidoreductase
2	258	InterPro	IPR036812	NADP-dependent oxidoreductase domain superfamily
81	99	PRINTS	PR00069	Aldo-keto reductase signature
81	99	InterPro	IPR020471	Aldo-keto reductase
149	178	PRINTS	PR00069	Aldo-keto reductase signature
149	178	InterPro	IPR020471	Aldo-keto reductase
186	210	PRINTS	PR00069	Aldo-keto reductase signature
186	210	InterPro	IPR020471	Aldo-keto reductase
114	131	PRINTS	PR00069	Aldo-keto reductase signature
114	131	InterPro	IPR020471	Aldo-keto reductase
25	49	PRINTS	PR00069	Aldo-keto reductase signature
25	49	InterPro	IPR020471	Aldo-keto reductase

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_A0A0H3GN15	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2345	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
1				0.46
11				0.001
17				0.001
2				0.0

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				33.02	0.92
2				1.86	0.03

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				0.612
11				0.012
6				0.001
13				0.0

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	28.38	0.889
2	4.25	0.144
3	0.87	0.003

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.

54 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
EPR	6KIY	Q9X265	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`C/C(=C\c1ccccc1)/C=C2C(=O)N(C(=S)S2)CC(=O)O`
MLI	4OTK	P9WQA5	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
NA7	2WZM	A0QV09	623.3 Da LogP -2.48 TPSA 317.8	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
TOL	6KIK	Q9X265	357.4 Da LogP 3.56 TPSA 49.8	✓ Ro5	✓ Clean	`CN(CC(=O)O)C(=S)c1cccc2c1ccc(c2C(F)(F)F)OC`

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
ZINC13507152	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O`
ZINC1533688	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1`
ZINC1857626813	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O`
ZINC3780343	1.000	357.4 Da LogP 3.56 TPSA 49.8	✓ Ro5	✓ Clean	`COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F`
ZINC967120	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O`
ZINC967122	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1\SC(=S)N(CC(=O)O)C1=O`
ZINC12342798	0.822	333.4 Da LogP 3.31 TPSA 57.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CCC(=O)O)C1=O)=C\c1ccccc1`
ZINC4812718	0.822	333.4 Da LogP 3.31 TPSA 57.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)O)C1=O`
ZINC966742	0.822	333.4 Da LogP 3.31 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1/SC(=S)N(CCC(=O)O)C1=O`
ZINC966743	0.822	333.4 Da LogP 3.31 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1\SC(=S)N(CCC(=O)O)C1=O`
ZINC5459256	0.809	333.4 Da LogP 3.01 TPSA 46.6	✓ Ro5	Alert	`COC(=O)CN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S`
ZINC2999256	0.795	384.3 Da LogP 3.25 TPSA 57.6	✓ Ro5	Alert	`O=C(O)CN1C(=O)/C(=C\C(Br)=C\c2ccccc2)SC1=S`
ZINC4477968	0.795	289.4 Da LogP 3.85 TPSA 20.3	✓ Ro5	Alert	`CCN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S`
ZINC27530463	0.792	347.5 Da LogP 3.40 TPSA 46.6	✓ Ro5	Alert	`CCOC(=O)CN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S`
ZINC4745646	0.792	347.5 Da LogP 3.40 TPSA 46.6	✓ Ro5	Alert	`CCOC(=O)CN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S`
ZINC13786276	0.791	303.3 Da LogP 2.75 TPSA 74.7	✓ Ro5	✓ Clean	`CC(/C=C1\SC(=O)N(CC(=O)O)C1=O)=C\c1ccccc1`
ZINC966749	0.791	303.3 Da LogP 2.75 TPSA 74.7	✓ Ro5	✓ Clean	`CC(=C/c1ccccc1)/C=C1\SC(=O)N(CC(=O)O)C1=O`
ZINC3871401	0.790	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3871402	0.790	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3871403	0.790	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3871404	0.790	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC4096223	0.790	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC12342801	0.787	347.5 Da LogP 3.70 TPSA 57.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CCCC(=O)O)C1=O)=C\c1ccccc1`
ZINC1870868	0.787	347.5 Da LogP 3.70 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)O)C1=O`
ZINC2293031015	0.787	347.5 Da LogP 3.70 TPSA 57.6	✓ Ro5	Alert	`CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)O)C1=O`
ZINC4837502	0.787	347.5 Da LogP 3.70 TPSA 57.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCCC(=O)O)C1=O`
ZINC27530468	0.776	372.5 Da LogP 3.46 TPSA 40.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)N2CCCC2)C1=O`
ZINC4745624	0.776	372.5 Da LogP 3.46 TPSA 40.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)N2CCCC2)C1=O)=C\c1ccccc1`
ZINC26466134	0.771	375.5 Da LogP 4.48 TPSA 57.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCCCCC(=O)O)C1=O`
ZINC27530469	0.760	386.5 Da LogP 3.85 TPSA 40.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)N2CCCCC2)C1=O`
ZINC27530488	0.760	374.5 Da LogP 3.75 TPSA 49.4	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)NC(C)(C)C)C1…`
ZINC4263573	0.760	374.5 Da LogP 3.75 TPSA 49.4	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)NC(C)(C)C)C1=O)=C\c1cccc…`
ZINC4745627	0.760	386.5 Da LogP 3.85 TPSA 40.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)N2CCCCC2)C1=O)=C\c1ccccc1`
ZINC5370996	0.760	400.6 Da LogP 4.24 TPSA 40.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)N2CCCCCC2)C1=O)=C\c1cccc…`
ZINC20226865	0.745	401.6 Da LogP 2.61 TPSA 43.9	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)N2CCN(C)CC2)C1=O)=C\c1cc…`
ZINC27530475	0.745	401.6 Da LogP 2.61 TPSA 43.9	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)N2CCN(C)CC2)…`
ZINC5371008	0.745	361.5 Da LogP 3.79 TPSA 46.6	✓ Ro5	Alert	`CCCOC(=O)CN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S`
ZINC4478027	0.745	301.4 Da LogP 4.02 TPSA 20.3	✓ Ro5	Alert	`C=CCN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S`
ZINC18008817	0.739	339.8 Da LogP 3.10 TPSA 57.6	✓ Ro5	Alert	`O=C(O)CN1C(=O)/C(=C/C(Cl)=C/c2ccccc2)SC1=S`
ZINC2414424	0.739	339.8 Da LogP 3.10 TPSA 57.6	✓ Ro5	Alert	`O=C(O)CN1C(=O)/C(=C\C(Cl)=C\c2ccccc2)SC1=S`
ZINC1268728	0.731	408.5 Da LogP 4.78 TPSA 49.4	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)Nc2ccccc2C)C1=O)=C\c1ccc…`
ZINC16746049	0.731	408.5 Da LogP 4.78 TPSA 49.4	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)Nc2ccccc2C)C…`
ZINC27530471	0.731	388.5 Da LogP 2.69 TPSA 49.9	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)N2CCOCC2)C1=O`
ZINC4263572	0.731	388.5 Da LogP 2.69 TPSA 49.9	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)N2CCOCC2)C1=O)=C\c1ccccc1`
ZINC5370983	0.731	410.5 Da LogP 4.18 TPSA 69.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)Nc2ccccc2O)C1=O)=C\c1ccc…`
ZINC5371006	0.731	374.5 Da LogP 3.75 TPSA 49.4	✓ Ro5	Alert	`CCCCNC(=O)CN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S`
ZINC8820670	0.731	422.6 Da LogP 4.49 TPSA 40.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)N(C)Cc2ccccc2)C1=O)=C\c1…`
ZINC12360703	0.719	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	0.719	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.719	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=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.