Protein profile

VK055_1274

short chain dehydrogenase family protein

Genome: KpATCC43816

Gene: AIK79898.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GRS2

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Amino acids 249

Annotations 1

Features 29

PDB binders 10

Druggability 0.162

Overview

Basic information about this protein and its source genome.

Accession: VK055_1274
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79898.1
Status: annotated
Amino acids: 249
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 (%): 39.773
Human E-value: 4.4e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 36.905
Localization: Unknown
ColabFold pLDDT: 97.56

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 0.162

Structure A0A0H3GRS2

Pocket Pocket 11

P2Rank 0.953

Structure A0A0H3GRS2

Pocket Pocket 1

ColabFold model

FPocket 0.799 · Pocket 1

P2Rank 0.886 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 49 / 4744 genomes with a hit

Normalized 0.01

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.

29 records

Show feature table

Start	End	DB	Term	Name
9	26	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
9	26	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
125	141	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
125	141	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
151	170	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
151	170	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
80	91	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
80	91	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
210	230	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
210	230	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
172	189	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
172	189	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
8	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.
80	91	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
151	170	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
1	249	FunFam	G3DSA:3.40.50.720:FF:000084	Short-chain dehydrogenase reductase
22	28	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
138	166	ProSitePatterns	PS00061	Short-chain dehydrogenases/reductases family signature.
138	166	InterPro	IPR020904	Short-chain dehydrogenase/reductase, conserved site
1	9	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
7	246	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
7	246	InterPro	IPR036291	NAD(P)-binding domain superfamily
2	248	Gene3D	G3DSA:3.40.50.720	-
10	243	CDD	cd05233	SDR_c
4	246	PANTHER	PTHR43618	7-ALPHA-HYDROXYSTEROID DEHYDROGENASE
17	246	Pfam	PF13561	Enoyl-(Acyl carrier protein) reductase
1	28	Phobius	SIGNAL_PEPTIDE	Signal peptide region
29	249	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
10	21	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.

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_A0A0H3GRS2	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_1274	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

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				25.51	0.907

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				0.799

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				19.75	0.844

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.

60 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
A6O	6IHH	C0IR58	314.4 Da LogP 3.93 TPSA 46.5	✓ Ro5	✓ Clean	`CC[C@]1([C@H](CCC1=O)O)C/C=C/2\CCCc3c2ccc(c3)OC`
AC0	1ZK1	Q84EX5	120.2 Da LogP 1.89 TPSA 17.1	✓ Ro5	✓ Clean	`CC(=O)c1ccccc1`
BEA	1YBV	Q12634	190.3 Da LogP 1.67 TPSA 31.4	✓ Ro5	✓ Clean	`Cc1cccc2c1n3cn[nH+]c3s2`
F3V	6CI9	A0QP46	73.1 Da LogP -0.47 TPSA 43.1	✓ Ro5	✓ Clean	`CC(=O)CN`
NID	1DOH	Q12634	175.1 Da LogP 1.80 TPSA 60.2	✓ Ro5	✓ Clean	`c1cc2c(c(c1)[N+](=O)[O-])C=CC2=O`
PG5	3RIH	B1MJ88	178.2 Da LogP 0.31 TPSA 36.9	✓ Ro5	✓ Clean	`COCCOCCOCCOC`
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`
SS2	1ZJY	Q84EX5	122.2 Da LogP 1.74 TPSA 20.2	✓ Ro5	✓ Clean	`C[C@H](c1ccccc1)O`
TAM	4BMN	C0IR58	163.2 Da LogP -1.17 TPSA 86.7	✓ Ro5	✓ Clean	`C(CO)C(CCO)(CCO)N`

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
ZINC1692489	1.000	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC2012697	1.000	271.9 Da LogP 3.97 TPSA 26.3	✓ Ro5	✓ Clean	`O=C1OCc2c(Cl)c(Cl)c(Cl)c(Cl)c21`
ZINC4530388	1.000	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5701172	1.000	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5997861	1.000	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC3200262	0.842	252.3 Da LogP 2.95 TPSA 51.2	✓ Ro5	Alert	`CC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC36456728	0.800	224.3 Da LogP 3.12 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)c1ccc(C(=O)c2ccccc2)cc1`
ZINC34764844	0.733	206.3 Da LogP 1.09 TPSA 36.9	✓ Ro5	✓ Clean	`CCCOCCOCCOCCOC`
ZINC38350758	0.710	201.2 Da LogP 1.55 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1CCC(=O)N2CCc3cccc1c32`
ZINC140264883	0.688	223.3 Da LogP -0.43 TPSA 72.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCON`
ZINC143705779	0.688	443.5 Da LogP -0.34 TPSA 118.3	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCON`
ZINC1580161	0.688	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	0.688	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	0.688	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC33358855	0.688	207.3 Da LogP -0.36 TPSA 62.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCN`
ZINC34317654	0.688	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059	0.688	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44583772	0.688	356.5 Da LogP 0.66 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCS`
ZINC5024003	0.688	251.3 Da LogP -0.34 TPSA 72.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCN`
ZINC5210101	0.688	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC575432090	0.688	355.4 Da LogP -0.38 TPSA 99.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCON`
ZINC575432265	0.688	399.5 Da LogP -0.36 TPSA 109.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCON`
ZINC5997860	0.688	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC71254558	0.688	444.6 Da LogP 0.70 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC71254563	0.688	488.6 Da LogP 0.71 TPSA 92.3	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC80685077	0.688	427.5 Da LogP -0.28 TPSA 109.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCN`
ZINC83253927	0.688	400.5 Da LogP 0.68 TPSA 73.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC83253930	0.688	224.3 Da LogP 0.61 TPSA 36.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCS`
ZINC83253936	0.688	383.5 Da LogP -0.29 TPSA 99.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCN`
ZINC90556279	0.688	295.4 Da LogP -0.33 TPSA 81.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCN`
ZINC90556280	0.688	339.4 Da LogP -0.31 TPSA 90.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCN`
ZINC90556286	0.688	312.4 Da LogP 0.65 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCS`
ZINC90556287	0.688	268.4 Da LogP 0.63 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCS`
ZINC96503353	0.688	471.6 Da LogP -0.26 TPSA 118.3	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN`
ZINC4530603	0.677	203.2 Da LogP 1.53 TPSA 77.3	✓ Ro5	Alert	`O=C1C=CC(=O)c2c1cccc2[N+](=O)[O-]`
ZINC1845623	0.673	312.4 Da LogP 4.13 TPSA 43.4	✓ Ro5	✓ Clean	`CCC1(C/C=C2\CCCc3cc(OC)ccc32)C(=O)CCC1=O`
ZINC1845624	0.673	312.4 Da LogP 4.13 TPSA 43.4	✓ Ro5	✓ Clean	`CCC1(C/C=C2/CCCc3cc(OC)ccc32)C(=O)CCC1=O`
ZINC113456917	0.647	220.3 Da LogP 1.48 TPSA 36.9	✓ Ro5	✓ Clean	`CCCCOCCOCCOCCOC`
ZINC146934560	0.647	397.5 Da LogP -0.03 TPSA 85.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCNCCOCCOCCOCCOC`
ZINC218810670	0.647	308.4 Da LogP 1.52 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCOCCOCCOCCOCCOCCOC`
ZINC33506597	0.647	309.4 Da LogP -0.06 TPSA 67.4	✓ Ro5	✓ Clean	`COCCOCCOCCNCCOCCOCCOC`
ZINC34303570	0.647	264.4 Da LogP 1.50 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCOCCOCCOCCOCCOC`
ZINC3860567	0.647	323.4 Da LogP 0.28 TPSA 58.6	✓ Ro5	✓ Clean	`COCCOCCN(CCOCCOC)CCOCCOC`
ZINC5701149	0.647	221.3 Da LogP -0.10 TPSA 49.0	✓ Ro5	✓ Clean	`COCCOCCNCCOCCOC`
ZINC143028	0.625	228.3 Da LogP 4.04 TPSA 17.1	✓ Ro5	✓ Clean	`CC(=O)c1ccc(Sc2ccccc2)cc1`
ZINC1562037	0.625	210.3 Da LogP 3.48 TPSA 17.1	✓ Ro5	✓ Clean	`CC(=O)c1ccc(Cc2ccccc2)cc1`
ZINC21999250	0.625	211.3 Da LogP 3.63 TPSA 29.1	✓ Ro5	✓ Clean	`CC(=O)c1ccc(Nc2ccccc2)cc1`
ZINC2575038	0.625	205.3 Da LogP 0.00 TPSA 86.7	✓ Ro5	✓ Clean	`NC(CCCO)(CCCO)CCCO`
ZINC35632288	0.625	214.3 Da LogP 3.53 TPSA 29.5	✓ Ro5	✓ Clean	`C[C@H](O)c1ccc(Oc2ccccc2)cc1`
ZINC35632289	0.625	214.3 Da LogP 3.53 TPSA 29.5	✓ Ro5	✓ Clean	`C[C@@H](O)c1ccc(Oc2ccccc2)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.