Protein profile

KP13_31765

reductase SDR family protein

Genome: KpKP13

Gene: AHE42210.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3H4A2

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Amino acids 262

Annotations 0

Features 23

PDB binders 8

Druggability 0.809

Overview

Basic information about this protein and its source genome.

Accession: KP13_31765
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42210.1
Status: annotated
Amino acids: 262
Structure source: AlphaFold + ColabFold

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 35.185
Human E-value: 1.32e-10
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 95.11

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 0.809

Structure A0A0H3H4A2

Pocket Pocket 10

P2Rank 0.954

Structure A0A0H3H4A2

Pocket Pocket 1

ColabFold model

FPocket 0.933 · Pocket 13

P2Rank 0.964 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 100 / 4744 genomes with a hit

Normalized 0.021

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.

23 records

Show feature table

Start	End	DB	Term	Name
14	198	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.
11	261	PANTHER	PTHR42879	3-OXOACYL-(ACYL-CARRIER-PROTEIN) REDUCTASE
9	262	FunFam	G3DSA:3.40.50.720:FF:000374	3-oxoacyl-(Acyl-carrier-protein) reductase
7	261	Gene3D	G3DSA:3.40.50.720	-
22	260	Pfam	PF13561	Enoyl-(Acyl carrier protein) reductase
96	107	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
96	107	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
167	186	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
167	186	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
147	155	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
147	155	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
15	32	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
15	32	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
96	107	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
167	186	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
188	205	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
188	205	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
224	244	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
224	244	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
141	157	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
141	157	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
14	261	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
14	261	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_A0A0H3H4A2	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_31765	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
10				0.809
6				0.251

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				31.13	0.937
2				1.03	0.006

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
13				0.933
6				0.326
1				0.315

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				35.39	0.953
2				1.41	0.018

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.

58 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
1TJ	4KWI	Q9ZGC1	320.3 Da LogP 2.36 TPSA 91.7	✓ Ro5	Alert	`Cc1cc2c(c(c1)O)C3=C(C(=O)C2)C(=O)c4c(cccc4O)C3=O`
2V4	4OSP	K0IB23	338.3 Da LogP 1.75 TPSA 111.9	✓ Ro5	Alert	`C[C@]1(Cc2cc(c3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)O…`
BEA	1YBV	Q12634	190.3 Da LogP 1.67 TPSA 31.4	✓ Ro5	✓ Clean	`Cc1cccc2c1n3cn[nH+]c3s2`
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`
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`
TCL	3OID	P71079	289.5 Da LogP 5.14 TPSA 29.5	1 viol.	✓ Clean	`c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)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).

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
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`
ZINC2012697	1.000	271.9 Da LogP 3.97 TPSA 26.3	✓ Ro5	✓ Clean	`O=C1OCc2c(Cl)c(Cl)c(Cl)c(Cl)c21`
ZINC4654730	1.000	338.3 Da LogP 1.75 TPSA 111.9	✓ Ro5	Alert	`C[C@]1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=…`
ZINC6032158	1.000	338.3 Da LogP 1.75 TPSA 111.9	✓ Ro5	Alert	`C[C@@]1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3…`
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…`
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`
ZINC4654724	0.738	322.3 Da LogP 2.05 TPSA 91.7	✓ Ro5	Alert	`C[C@@]1(O)CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)…`
ZINC4654725	0.738	322.3 Da LogP 2.05 TPSA 91.7	✓ Ro5	Alert	`C[C@]1(O)CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1`
ZINC704414	0.736	374.2 Da LogP 4.58 TPSA 51.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(O)cc12`
ZINC1421880	0.727	338.4 Da LogP 3.57 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2ccc(O)cc12`
ZINC6041173	0.712	443.3 Da LogP 4.87 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCCC2)n(-c2ccccc2)c2cc(Br)c(O)cc…`
ZINC38350758	0.710	201.2 Da LogP 1.55 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1CCC(=O)N2CCc3cccc1c32`
ZINC755533	0.704	355.2 Da LogP 2.88 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(C)c2cc(Br)c(O)cc12`
ZINC12413720	0.695	474.4 Da LogP 4.40 TPSA 57.9	✓ Ro5	Alert	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(O)c(CN…`
ZINC208014413	0.694	488.4 Da LogP 4.71 TPSA 66.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CNCCN(CC)CC)n(-c2ccccc2)c2cc(Br)c(O…`
ZINC19818217	0.689	472.4 Da LogP 4.02 TPSA 57.9	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCN(C)CC2)n(-c2ccccc2)c2cc(Br)c(…`
ZINC19790628	0.677	459.3 Da LogP 4.11 TPSA 63.9	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2cc(Br)c(O)c…`
ZINC4530603	0.677	203.2 Da LogP 1.53 TPSA 77.3	✓ Ro5	Alert	`O=C1C=CC(=O)c2c1cccc2[N+](=O)[O-]`
ZINC23549818	0.656	473.4 Da LogP 4.87 TPSA 60.8	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccc(C)cc2)c2cc(Br)c(OC(…`
ZINC2027016	0.655	255.1 Da LogP 4.49 TPSA 29.5	✓ Ro5	✓ Clean	`Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1`
ZINC629257	0.650	417.3 Da LogP 4.46 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)c2ccccc2)n(C)c2cc(Br)c(O)cc12`
ZINC978600	0.650	380.4 Da LogP 3.79 TPSA 60.8	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2ccc(OC(C)=O)cc…`
ZINC19371069	0.646	497.4 Da LogP 3.92 TPSA 81.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCN(CC#N)CC2)n(-c2ccccc2)c2cc(Br…`
ZINC1428625	0.639	423.4 Da LogP 4.85 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(C2CCCCC2)c2cc(Br)c(O)cc12`
ZINC13559000	0.613	220.7 Da LogP 3.84 TPSA 29.5	✓ Ro5	✓ Clean	`Oc1cc(Cl)ccc1Oc1ccccc1`
ZINC49839178	0.613	252.1 Da LogP 2.28 TPSA 20.3	✓ Ro5	✓ Clean	`O=C1CCc2cc(Br)cc3c2N1CC3`
ZINC6093097	0.613	255.1 Da LogP 4.49 TPSA 29.5	✓ Ro5	✓ Clean	`Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1`
ZINC11730046	0.594	217.2 Da LogP 1.22 TPSA 57.6	✓ Ro5	✓ Clean	`O=C(O)c1cc2c3c(c1)CCN3C(=O)CC2`
ZINC4044725	0.590	404.3 Da LogP 4.40 TPSA 60.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(COc2ccccc2)n(C)c2cc(Br)c(O)cc12`
ZINC3861630	0.585	254.2 Da LogP 2.18 TPSA 74.6	✓ Ro5	Alert	`Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O`
ZINC55501699	0.585	472.4 Da LogP 4.15 TPSA 57.9	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCN(c3ccccc3)CC2)n(C)c2cc(Br)c(O…`
ZINC862728	0.581	452.3 Da LogP 3.80 TPSA 85.6	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2cc(Br)c(O)…`
ZINC755639	0.576	383.3 Da LogP 3.66 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(CC)CC)n(C)c2cc(Br)c(O)cc12`
ZINC977839	0.576	388.3 Da LogP 4.89 TPSA 40.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(OC)cc12`
ZINC139921043	0.571	436.3 Da LogP 4.13 TPSA 68.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C[S@@](=O)c2ccccc2)n(C)c2cc(Br)c(O)…`
ZINC139921166	0.571	436.3 Da LogP 4.13 TPSA 68.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C[S@](=O)c2ccccc2)n(C)c2cc(Br)c(O)c…`
ZINC2940827	0.571	417.3 Da LogP 4.11 TPSA 63.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CNCc2ccccc2)n(C)c2cc(Br)c(O)cc12`
ZINC6032159	0.571	336.3 Da LogP 2.35 TPSA 80.7	✓ Ro5	Alert	`COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@@](C)(O…`
ZINC6067381	0.571	336.3 Da LogP 2.35 TPSA 80.7	✓ Ro5	Alert	`COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@](C)(O)…`
ZINC653403	0.567	388.3 Da LogP 4.64 TPSA 51.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C)n(Cc2ccccc2)c2cc(Br)c(O)cc12`
ZINC862731	0.567	369.3 Da LogP 3.19 TPSA 43.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(C)c2cc(Br)c(OC)cc12`
ZINC36687	0.564	312.2 Da LogP 3.13 TPSA 51.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C)n(C)c2cc(Br)c(O)cc12`
ZINC1422611	0.563	423.6 Da LogP 4.42 TPSA 57.9	✓ Ro5	Alert	`CCOC(=O)c1c(CN(CC)CC)n(-c2ccccc2)c2ccc(O)c(CN(C…`
ZINC230535978	0.561	327.2 Da LogP 2.28 TPSA 77.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN)n(C)c2cc(Br)c(O)cc12`
ZINC13467758	0.559	257.1 Da LogP 3.28 TPSA 55.2	✓ Ro5	✓ Clean	`Oc1ncc(Oc2ccc(Cl)cc2Cl)cn1`
ZINC95835812	0.559	215.3 Da LogP 1.72 TPSA 37.4	✓ Ro5	✓ Clean	`CC(=O)c1cc2c3c(c1)CCN3C(=O)CC2`
ZINC970403	0.557	416.3 Da LogP 4.80 TPSA 57.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(OC(C)=O)cc12`
ZINC100468172	0.556	282.1 Da LogP 4.59 TPSA 41.8	✓ Ro5	✓ Clean	`O/N=C\c1ccccc1Oc1ccc(Cl)cc1Cl`
ZINC68755296	0.554	344.2 Da LogP 4.61 TPSA 42.2	✓ Ro5	✓ Clean	`CC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(O)cc12`
ZINC19805434	0.552	486.4 Da LogP 4.33 TPSA 46.9	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCN(C)CC2)n(-c2ccccc2)c2cc(Br)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.