Protein profile

VK055_1125

oxidoreductase, aldo/keto reductase family

Genome: KpATCC43816

Gene: AIK79748.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GRS9

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Amino acids 278

Annotations 1

Features 25

PDB binders 10

Druggability 0.936

Overview

Basic information about this protein and its source genome.

Accession: VK055_1125
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79748.1
Status: annotated
Amino acids: 278
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: hit
Human identity (%): 47.761
Human E-value: 4.79e-11
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 84.532
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 96.9

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 0.936

Structure A0A0H3GRS9

Pocket Pocket 15

P2Rank 0.917

Structure A0A0H3GRS9

Pocket Pocket 1

ColabFold model

FPocket 0.691 · Pocket 12

P2Rank 0.919 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 282 / 4744 genomes with a hit

Normalized 0.059

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.

25 records

Show feature table

Start	End	DB	Term	Name
11	251	Pfam	PF00248	Aldo/keto reductase family
11	251	InterPro	IPR023210	NADP-dependent oxidoreductase domain
1	254	SUPERFAMILY	SSF51430	NAD(P)-linked oxidoreductase
1	254	InterPro	IPR036812	NADP-dependent oxidoreductase domain superfamily
28	45	ProSitePatterns	PS00798	Aldo/keto reductase family signature 1.
28	45	InterPro	IPR018170	Aldo/keto reductase, conserved site
24	48	PRINTS	PR00069	Aldo-keto reductase signature
24	48	InterPro	IPR020471	Aldo-keto reductase
148	177	PRINTS	PR00069	Aldo-keto reductase signature
148	177	InterPro	IPR020471	Aldo-keto reductase
114	131	PRINTS	PR00069	Aldo-keto reductase signature
114	131	InterPro	IPR020471	Aldo-keto reductase
85	103	PRINTS	PR00069	Aldo-keto reductase signature
85	103	InterPro	IPR020471	Aldo-keto reductase
187	211	PRINTS	PR00069	Aldo-keto reductase signature
187	211	InterPro	IPR020471	Aldo-keto reductase
102	269	PIRSF	PIRSF000097	AKR
102	269	InterPro	IPR020471	Aldo-keto reductase
1	106	PIRSF	PIRSF000097	AKR
1	106	InterPro	IPR020471	Aldo-keto reductase
1	267	Gene3D	G3DSA:3.20.20.100	-
1	267	InterPro	IPR036812	NADP-dependent oxidoreductase domain superfamily
1	267	FunFam	G3DSA:3.20.20.100:FF:000015	Oxidoreductase, aldo/keto reductase family
1	254	PANTHER	PTHR43827	2,5-DIKETO-D-GLUCONIC ACID REDUCTASE
1	254	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_A0A0H3GRS9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_1125	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
15				0.936

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	24.66	0.9
2	2.19	0.053
3	1.41	0.018
4	0.93	0.004

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
12				0.691

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	24.83	0.901
2	1.59	0.025
3	1.06	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.

62 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
AOM	3UZX	P51857	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4…`
AOX	3UZX	P51857	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4…`
ASD	3CAS	P51857	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]…`
BDT	3DOP	P51857	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C…`
CI2	3CAV	P51857	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@…`
FIT	3G1R	P51857	372.6 Da LogP 3.81 TPSA 58.2	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)…`
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)…`
PDN	3CMF	P51857	358.4 Da LogP 3.16 TPSA 94.8	✓ Ro5	✓ Clean	`C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=CO)…`
STR	3COT	P51857	314.5 Da LogP 4.72 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=…`
TES	3BUR	P51857	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(…`

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
DXH	P51857	7.14	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CBW	P31210	—	470.7 Da LogP 6.41 TPSA 74.6	1 viol.	✓ Clean	`CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1O)C)C…`

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
ZINC12404016	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@…`
ZINC12496215	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC13298299	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC13467353	1.000	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C…`
ZINC1691401	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC21986282	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC238901810	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC245241377	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2…`
ZINC253497616	1.000	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)CC[C…`
ZINC253497948	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC253497989	1.000	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C…`
ZINC253497990	1.000	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C…`
ZINC253617213	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2…`
ZINC34051634	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]3…`
ZINC3814411	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC3814412	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC38145858	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC38145859	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]…`
ZINC3833952	1.000	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]…`
ZINC3849577	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]…`
ZINC3849584	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC3849784	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]…`
ZINC3849785	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC3861550	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC3861661	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC3875364	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]3…`
ZINC39941899	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC39949190	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@…`
ZINC4023792	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@…`
ZINC4023795	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@…`
ZINC4023797	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]…`
ZINC40498109	1.000	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)CC[C…`
ZINC4175377	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]…`
ZINC4175382	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC4175474	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC4467880	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]3…`
ZINC4538008	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC5764361	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC61946836	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(…`
ZINC6482659	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC6482817	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC6500050	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@…`
ZINC81132361	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@…`
ZINC81132362	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@…`
ZINC82230076	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@…`
ZINC8551557	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]…`
ZINC8602992	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H…`
ZINC9231975	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]…`
ZINC948	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC968165	1.000	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@…`

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.