Protein profile

VK055_1087

putative oxidoreductase with NAD(P)-binding Rossmann-fold domain

Genome: KpATCC43816

Gene: AIK79710.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GMD8

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Amino acids 237

Annotations 0

Features 24

PDB binders 12

Druggability 0.711

Overview

Basic information about this protein and its source genome.

Accession: VK055_1087
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79710.1
Status: annotated
Amino acids: 237
Structure source: AlphaFold + ColabFold

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 34.653
Human E-value: 4.72e-08
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 37.349
Localization: Cytoplasmic
ColabFold pLDDT: 97.34

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 0.711

Structure A0A0H3GMD8

Pocket Pocket 1

P2Rank 0.889

Structure A0A0H3GMD8

Pocket Pocket 1

ColabFold model

FPocket 0.66 · Pocket 1

P2Rank 0.878 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 19 / 4744 genomes with a hit

Normalized 0.004

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

No GO or EC annotations are currently loaded for this protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
15	233	Pfam	PF13561	Enoyl-(Acyl carrier protein) reductase
74	85	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
74	85	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
167	184	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
167	184	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
8	25	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
8	25	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
146	165	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
146	165	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
119	135	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
119	135	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
199	219	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
199	219	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
7	182	SMART	SM00822	This enzymatic domain is part of bacterial polyketide synthases and catalyses the first step in the reductive modification of the beta-carbonyl centres in the growing polyketide chain. It uses NADPH to reduce the keto group to a hydroxy group.
146	165	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
125	133	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
125	133	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
74	85	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
1	236	FunFam	G3DSA:3.40.50.720:FF:000290	SDR family oxidoreductase
9	232	CDD	cd05233	SDR_c
1	236	Gene3D	G3DSA:3.40.50.720	-
2	234	PANTHER	PTHR43943	DEHYDROGENASE/REDUCTASE (SDR FAMILY) MEMBER 4
6	234	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
6	234	InterPro	IPR036291	NAD(P)-binding domain superfamily

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_A0A0H3GMD8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_1087	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				0.711

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				17.68	0.806
2				4.11	0.166

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				0.66

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				16.78	0.787
2				4.29	0.177

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.

63 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
BEA	1YBV	Q12634	190.3 Da LogP 1.67 TPSA 31.4	✓ Ro5	✓ Clean	`Cc1cccc2c1n3cn[nH+]c3s2`
CUE	3QWI	O93874	268.2 Da LogP 3.10 TPSA 83.8	✓ Ro5	✓ Clean	`c1cc2c(cc1O)oc-3c2C(=O)Oc4c3ccc(c4)O`
GEN	4FJ1	O93874	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O)O`
HHF	4FJ0	O93874	254.2 Da LogP 2.87 TPSA 70.7	✓ Ro5	✓ Clean	`c1ccc(cc1)C2=C(C(=O)c3ccc(cc3O2)O)O`
KMP	3QWH	O93874	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	✓ Clean	`c1cc(ccc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O`
MLH	6T65	V5VHN7	417.3 Da LogP 4.34 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c2cc(c(cc2n(c1CN(C)C)c3ccccc3)Br)O`
NID	1DOH	Q12634	175.1 Da LogP 1.80 TPSA 60.2	✓ Ro5	✓ Clean	`c1cc2c(c(c1)[N+](=O)[O-])C=CC2=O`
PG0	5Z2L	P39333	120.1 Da LogP -0.36 TPSA 38.7	✓ Ro5	✓ Clean	`COCCOCCO`
PHH	1G0N	Q12634	271.9 Da LogP 3.97 TPSA 26.3	✓ Ro5	✓ Clean	`C1c2c(c(c(c(c2Cl)Cl)Cl)Cl)C(=O)O1`
PYQ	1G0O	Q12634	173.2 Da LogP 1.52 TPSA 20.3	✓ Ro5	✓ Clean	`c1cc2c3c(c1)CCN3C(=O)CC2`
QSO	4FJ2	O93874	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	✓ Clean	`COc1ccc(cc1)C2=COc3cc(cc(c3C2=O)O)O`
RM4	7DO7	C1DMX5	164.2 Da LogP -2.19 TPSA 90.2	✓ Ro5	✓ Clean	`C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL361197	O93874	6.16	238.3 Da LogP 3.44 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)OCc1ccccc1`

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
ZINC1219	1.000	268.2 Da LogP 3.10 TPSA 83.8	✓ Ro5	✓ Clean	`O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12`
ZINC1233995	1.000	417.3 Da LogP 4.34 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(O)cc12`
ZINC12358883	1.000	238.3 Da LogP 3.44 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)OCc1ccccc1`
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1857742182	1.000	238.3 Da LogP 3.44 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(C=Cc1ccccc1)OCc1ccccc1`
ZINC18825330	1.000	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12`
ZINC18847037	1.000	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	✓ Clean	`COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1`
ZINC2012697	1.000	271.9 Da LogP 3.97 TPSA 26.3	✓ Ro5	✓ Clean	`O=C1OCc2c(Cl)c(Cl)c(Cl)c(Cl)c21`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3869768	1.000	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4803379	1.000	238.3 Da LogP 3.44 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccccc1)OCc1ccccc1`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6116596	1.000	254.2 Da LogP 2.87 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12`
ZINC6018481	0.875	298.3 Da LogP 3.18 TPSA 68.9	✓ Ro5	✓ Clean	`COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1`
ZINC8453886	0.849	431.3 Da LogP 4.65 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccc(C)cc2)c2cc(Br)c(O)c…`
ZINC14504998	0.844	254.3 Da LogP 3.15 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc(O)cc1)OCc1ccccc1`
ZINC39203780	0.844	268.2 Da LogP 3.10 TPSA 83.8	✓ Ro5	✓ Clean	`O=c1oc2cc(O)ccc2c2oc3ccc(O)cc3c12`
ZINC6093351	0.824	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12`
ZINC304562	0.811	333.1 Da LogP 3.63 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(Br)cc2)coc2cc(O)cc(O)c12`
ZINC5731170	0.811	288.7 Da LogP 3.52 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(Cl)cc2)coc2cc(O)cc(O)c12`
ZINC5997152	0.811	272.2 Da LogP 3.01 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(F)cc2)coc2cc(O)cc(O)c12`
ZINC120273	0.806	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12`
ZINC2149675	0.806	254.2 Da LogP 2.87 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1c(-c2ccccc2)coc2cc(O)cc(O)c12`
ZINC57845	0.806	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2cccc(O)c2)oc2cc(O)ccc12`
ZINC5222178	0.800	431.3 Da LogP 4.64 TPSA 43.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(OC)cc12`
ZINC2888441	0.794	272.7 Da LogP 4.10 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)OCc1ccc(Cl)cc1`
ZINC3103992	0.794	272.7 Da LogP 4.10 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc(Cl)cc1)OCc1ccccc1`
ZINC3228605	0.794	256.3 Da LogP 3.58 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc(F)cc1)OCc1ccccc1`
ZINC11865148	0.791	282.3 Da LogP 3.48 TPSA 59.7	✓ Ro5	✓ Clean	`COc1ccc(-c2coc3cc(O)cc(C)c3c2=O)cc1`
ZINC14811807	0.791	298.3 Da LogP 3.18 TPSA 68.9	✓ Ro5	✓ Clean	`COc1ccc(-c2coc3cc(O)cc(OC)c3c2=O)cc1`
ZINC18847044	0.786	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	✓ Clean	`COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1`
ZINC3869685	0.784	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC6092209	0.784	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)cc(O)c12`
ZINC57648	0.778	254.2 Da LogP 2.87 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccccc2)oc2ccc(O)cc12`
ZINC103633384	0.759	296.3 Da LogP 3.03 TPSA 52.6	✓ Ro5	✓ Clean	`O=C(/C=C\C(=O)OCc1ccccc1)OCc1ccccc1`
ZINC4411156	0.759	296.3 Da LogP 3.03 TPSA 52.6	✓ Ro5	✓ Clean	`O=C(/C=C/C(=O)OCc1ccccc1)OCc1ccccc1`
ZINC2556384	0.757	282.3 Da LogP 3.41 TPSA 72.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)oc1c3ccc(O)cc3oc(=O)c21`
ZINC1633891	0.750	268.3 Da LogP 3.45 TPSA 35.5	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)OCc2ccccc2)cc1`
ZINC3874317	0.750	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC3881558	0.750	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12`
ZINC4537958	0.750	268.3 Da LogP 3.45 TPSA 35.5	✓ Ro5	✓ Clean	`COc1ccc(/C=C\C(=O)OCc2ccccc2)cc1`
ZINC584641356	0.750	338.2 Da LogP 3.60 TPSA 90.9	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccc(C(F)(F)F)cc2)oc2cc(O)cc(O)c12`
ZINC6411540	0.750	300.3 Da LogP 2.59 TPSA 100.1	✓ Ro5	✓ Clean	`COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1`
ZINC6525249	0.750	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2O)coc2cc(O)cc(O)c12`
ZINC1678812	0.737	288.7 Da LogP 3.52 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccc(Cl)cc2)oc2cc(O)ccc12`
ZINC6068882	0.737	252.3 Da LogP 3.47 TPSA 50.4	✓ Ro5	✓ Clean	`Cc1c(-c2ccccc2)oc2cc(O)ccc2c1=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.