Protein profile

VK055_2301

short chain dehydrogenase family protein

Genome: KpATCC43816

Gene: AIK80905.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GJZ2

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Amino acids 253

Annotations 1

Features 22

PDB binders 19

Druggability 0.11

Overview

Basic information about this protein and its source genome.

Accession: VK055_2301
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK80905.1
Status: annotated
Amino acids: 253
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 (%): 34.409
Human E-value: 2.02e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 37.234
Localization: Cytoplasmic
ColabFold pLDDT: 96.54

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 0.11

Structure A0A0H3GJZ2

Pocket Pocket 8

P2Rank 0.905

Structure A0A0H3GJZ2

Pocket Pocket 1

ColabFold model

FPocket 0.234 · Pocket 4

P2Rank 0.933 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 8 / 4744 genomes with a hit

Normalized 0.002

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.

22 records

Show feature table

Start	End	DB	Term	Name
3	252	FunFam	G3DSA:3.40.50.720:FF:000173	3-oxoacyl-[acyl-carrier protein] reductase
4	251	PANTHER	PTHR42879	3-OXOACYL-(ACYL-CARRIER-PROTEIN) REDUCTASE
14	250	Pfam	PF13561	Enoyl-(Acyl carrier protein) reductase
7	252	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
7	252	InterPro	IPR036291	NAD(P)-binding domain superfamily
2	252	Gene3D	G3DSA:3.40.50.720	-
160	179	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
160	179	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
85	96	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
85	96	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
139	147	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
139	147	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
181	198	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
181	198	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
160	179	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
85	96	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
133	149	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
133	149	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
214	234	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
214	234	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
9	26	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
9	26	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR

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_A0A0H3GJZ2	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2301	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	Score	Probability
1	14.24	0.716
2	5.1	0.233
3	1.07	0.007

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
4				0.234

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				20.75	0.861

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.

74 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
34X	4BO8	O54438	311.3 Da LogP 3.05 TPSA 85.0	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cn(c(n2)N)NC(=O)Nc3ccccc3F`
36E	4BNT	O54438	186.1 Da LogP 2.58 TPSA 28.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c(n2)C(F)(F)F`
36G	4BO4	O54438	282.3 Da LogP 3.68 TPSA 41.6	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N2CCCc3c2cccc3`
36I	4BNY	O54438	297.4 Da LogP 3.19 TPSA 38.2	✓ Ro5	✓ Clean	`c1ccc(cc1)c2nc3ccsc3c(n2)N4CCOCC4`
36K	4BO2	O54438	310.4 Da LogP 3.71 TPSA 68.2	✓ Ro5	✓ Clean	`CCn1c2ccccc2nc1NC(=O)Nc3ccccc3OC`
36P	4BO6	O54438	312.4 Da LogP 4.07 TPSA 33.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)CCN2C(=O)c3csc(n3)c4ccsc4`
3X3	4BO9	O54438	318.3 Da LogP 3.50 TPSA 66.0	✓ Ro5	✓ Clean	`c1ccc(cc1)n2nc(nn2)c3ccccc3OCc4ccco4`
8M5	4BNZ	O54438	250.3 Da LogP 3.43 TPSA 34.0	✓ Ro5	✓ Clean	`Cn1cc(c2c1cccc2)C(=O)Nc3ccccc3`
9KQ	4BNU	O54438	273.3 Da LogP 2.88 TPSA 56.5	✓ Ro5	✓ Clean	`c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4`
CAA	3VZS	P14697	851.6 Da LogP -1.36 TPSA 380.7	3 viol.	✓ Clean	`CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P…`
CAC	3I3O	A0A6L8PL20	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
FXE	4BO0	O54438	326.4 Da LogP 3.23 TPSA 77.4	✓ Ro5	✓ Clean	`Cn1c2cccc(c2c(n1)NC(=O)Nc3ccccc3OC)OC`
J2T	4BO7	O54438	252.3 Da LogP 1.75 TPSA 68.0	✓ Ro5	✓ Clean	`c1cc2c(cc1Nc3ccc4nnnn4n3)CCC2`
NAE	3I3O	A0A6L8PL20	719.5 Da LogP -3.52 TPSA 338.2	3 viol.	✓ Clean	`CC(=O)Cc1cc[n+](cc1C(=O)N)[C@H]2[C@@H]([C@@H]([…`
NKH	4BO1	O54438	342.8 Da LogP 4.16 TPSA 60.5	✓ Ro5	✓ Clean	`COc1cc(c(cc1Cl)OC)NC(=O)c2cccc3c2nccc3`
O74	4BNX	O54438	347.8 Da LogP 4.53 TPSA 53.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=N/C(=C/3\C=CC=CC3=O)/N2)Nc4ccccc4…`
Q7U	4BNV	O54438	300.7 Da LogP 3.87 TPSA 59.0	✓ Ro5	✓ Clean	`Cn1c2ccccc2nc1NC(=O)Nc3ccccc3Cl`
U98	4BO3	O54438	317.3 Da LogP 2.49 TPSA 85.1	✓ Ro5	✓ Clean	`c1cc(cc(c1)Nc2c(cccn2)S(=O)(=O)N)C(F)(F)F`
WI4	4BO5	O54438	271.7 Da LogP 3.06 TPSA 55.6	✓ Ro5	✓ Clean	`c1ccc(c(c1)Nc2ncnc(n2)n3cccc3)Cl`

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
KDH	Q965D6	6.52	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)…`
LU2	Q965D6	6.10	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O`
CHEMBL129451	Q965D6	6.00	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c…`
CHEMBL36327	Q965D6	6.00	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)…`
NAR	Q965D6	—	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`c1cc(ccc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O`

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
ZINC13152723	1.000	310.4 Da LogP 3.71 TPSA 68.2	✓ Ro5	✓ Clean	`CCn1c(NC(=O)Nc2ccccc2OC)nc2ccccc21`
ZINC1399281	1.000	297.4 Da LogP 3.19 TPSA 38.2	✓ Ro5	✓ Clean	`c1ccc(-c2nc(N3CCOCC3)c3sccc3n2)cc1`
ZINC156701	1.000	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21`
ZINC1785	1.000	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21`
ZINC18185774	1.000	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC27923853	1.000	300.7 Da LogP 3.87 TPSA 59.0	✓ Ro5	✓ Clean	`Cn1c(NC(=O)Nc2ccccc2Cl)nc2ccccc21`
ZINC318945	1.000	282.3 Da LogP 3.68 TPSA 41.6	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N1CCCc2ccccc21`
ZINC3870412	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c…`
ZINC3870413	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(…`
ZINC3870414	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(…`
ZINC3870415	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O…`
ZINC481463	1.000	317.3 Da LogP 2.49 TPSA 85.1	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1`
ZINC7913991	1.000	250.3 Da LogP 3.43 TPSA 34.0	✓ Ro5	✓ Clean	`Cn1cc(C(=O)Nc2ccccc2)c2ccccc21`
ZINC8231765	1.000	342.8 Da LogP 4.16 TPSA 60.5	✓ Ro5	✓ Clean	`COc1cc(NC(=O)c2cccc3cccnc23)c(OC)cc1Cl`
ZINC8429509	1.000	312.4 Da LogP 4.07 TPSA 33.2	✓ Ro5	✓ Clean	`O=C(c1csc(-c2ccsc2)n1)N1CCc2ccccc21`
ZINC8723457	1.000	252.3 Da LogP 1.75 TPSA 68.0	✓ Ro5	✓ Clean	`c1cc2c(cc1Nc1ccc3nnnn3n1)CCC2`
ZINC8726387	1.000	273.3 Da LogP 2.88 TPSA 56.5	✓ Ro5	✓ Clean	`c1ccc(-c2nc(-n3cnnc3)c3ccccc3n2)cc1`
ZINC89647	1.000	271.7 Da LogP 3.06 TPSA 55.6	✓ Ro5	✓ Clean	`Clc1ccccc1Nc1ncnc(-n2cccc2)n1`
ZINC9338279	1.000	311.3 Da LogP 3.05 TPSA 85.0	✓ Ro5	✓ Clean	`Nc1nc(-c2ccccc2)cn1NC(=O)Nc1ccccc1F`
ZINC451821	0.857	268.3 Da LogP 3.29 TPSA 41.6	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N1CCc2ccccc21`
ZINC14436185	0.854	472.4 Da LogP 2.54 TPSA 186.4	2 viol.	Alert	`COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc…`
ZINC3978503	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)…`
ZINC4534390	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c…`
ZINC4544252	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1…`
ZINC8681494	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c…`
ZINC14727965	0.848	426.4 Da LogP 2.82 TPSA 156.9	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1)…`
ZINC12534489	0.833	307.4 Da LogP 3.39 TPSA 63.1	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1`
ZINC27923895	0.833	335.2 Da LogP 4.52 TPSA 59.0	✓ Ro5	✓ Clean	`Cn1c(NC(=O)Nc2cccc(Cl)c2Cl)nc2ccccc21`
ZINC7917230	0.833	264.3 Da LogP 3.74 TPSA 34.0	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1`
ZINC4935	0.816	256.3 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`O=C1C[C@H](c2ccccc2)Oc2cc(O)cc(O)c21`
ZINC73693	0.816	256.3 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21`
ZINC32497089	0.811	278.3 Da LogP 2.79 TPSA 51.1	✓ Ro5	✓ Clean	`Cn1cc(C(=O)Nc2ccccc2)c(=O)c2ccccc21`
ZINC14728393	0.806	288.3 Da LogP 2.22 TPSA 107.2	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2cc(O)cc(O)c2)Oc2cc(O)cc(O)c21`
ZINC27923339	0.800	340.4 Da LogP 3.72 TPSA 77.4	✓ Ro5	✓ Clean	`CCn1c(NC(=O)Nc2cc(OC)ccc2OC)nc2ccccc21`
ZINC95453238	0.800	360.8 Da LogP 4.30 TPSA 60.5	✓ Ro5	✓ Clean	`COc1cc(NC(=O)c2cc(F)cc3cccnc23)c(OC)cc1Cl`
ZINC58116	0.795	288.3 Da LogP 2.22 TPSA 107.2	✓ Ro5	Alert	`O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21`
ZINC58117	0.795	288.3 Da LogP 2.22 TPSA 107.2	✓ Ro5	Alert	`O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21`
ZINC8074404	0.795	293.3 Da LogP 2.53 TPSA 77.1	✓ Ro5	✓ Clean	`Cn1cc(C(=O)Nc2ccc(C(N)=O)cc2)c2ccccc21`
ZINC32726013	0.789	251.3 Da LogP 2.83 TPSA 46.9	✓ Ro5	✓ Clean	`Cn1cc(C(=O)Nc2ccncc2)c2ccccc21`
ZINC15934558	0.787	312.4 Da LogP 3.69 TPSA 50.8	✓ Ro5	✓ Clean	`COc1ccc(OC)c(NC(=O)N2CCCc3ccccc32)c1`
ZINC15934559	0.787	312.4 Da LogP 3.69 TPSA 50.8	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)N2CCCc3ccccc32)c(OC)c1`
ZINC27923428	0.784	344.8 Da LogP 4.36 TPSA 68.2	✓ Ro5	✓ Clean	`CCn1c(NC(=O)Nc2cc(Cl)ccc2OC)nc2ccccc21`
ZINC5875060	0.780	281.4 Da LogP 3.96 TPSA 29.0	✓ Ro5	✓ Clean	`c1ccc(-c2nc(N3CCCC3)c3sccc3n2)cc1`
ZINC3871576	0.778	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12`
ZINC4348965	0.775	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O`
ZINC4348970	0.775	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O`
ZINC2027558	0.773	318.3 Da LogP 3.09 TPSA 79.3	✓ Ro5	✓ Clean	`O=S(=O)(O)c1cccnc1Nc1cccc(C(F)(F)F)c1`
ZINC16552269	0.771	296.4 Da LogP 3.99 TPSA 41.6	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N1CCCc2cc(C)ccc21`
ZINC6726962	0.771	296.4 Da LogP 3.99 TPSA 41.6	✓ Ro5	✓ Clean	`COc1ccc(C)cc1NC(=O)N1CCCc2ccccc21`
ZINC12515506	0.769	307.4 Da LogP 3.39 TPSA 63.1	✓ Ro5	✓ Clean	`CC(=O)Nc1cccc(NC(=O)c2cn(C)c3ccccc23)c1`

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.