Protein profile

KP13_04729

NADPH-dependent oxidoreductase

Genome: KpKP13

Gene: AHE45075.1 Structure source: Experimental + ColabFold UniProt A6T7Q7

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Amino acids 294

Annotations 1

Features 18

PDB binders 4

Druggability 0.174

Overview

Basic information about this protein and its source genome.

Accession: KP13_04729
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45075.1
Status: annotated
Amino acids: 294
Structure source: Experimental + 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 (%): 36.0
Human E-value: 9.41e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 96.09

Selected Druggability evidence

PDB experimental structure

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 0.174

Structure 6CIA

Pocket Pocket 7

P2Rank 0.849

Structure 6CIA

Pocket Pocket 1

ColabFold model

FPocket 0.994 · Pocket 1

P2Rank 0.881 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 150 / 4744 genomes with a hit

Normalized 0.032

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.

18 records

Show feature table

Start	End	DB	Term	Name
12	294	Gene3D	G3DSA:3.20.20.100	-
12	294	InterPro	IPR036812	NADP-dependent oxidoreductase domain superfamily
11	294	PANTHER	PTHR43638	OXIDOREDUCTASE, ALDO/KETO REDUCTASE FAMILY PROTEIN
13	284	SUPERFAMILY	SSF51430	NAD(P)-linked oxidoreductase
13	284	InterPro	IPR036812	NADP-dependent oxidoreductase domain superfamily
137	154	PRINTS	PR00069	Aldo-keto reductase signature
137	154	InterPro	IPR020471	Aldo-keto reductase
107	125	PRINTS	PR00069	Aldo-keto reductase signature
107	125	InterPro	IPR020471	Aldo-keto reductase
216	240	PRINTS	PR00069	Aldo-keto reductase signature
216	240	InterPro	IPR020471	Aldo-keto reductase
27	281	Pfam	PF00248	Aldo/keto reductase family
27	281	InterPro	IPR023210	NADP-dependent oxidoreductase domain
14	279	CDD	cd19138	AKR_YeaE
9	128	PIRSF	PIRSF000097	AKR
9	128	InterPro	IPR020471	Aldo-keto reductase
125	293	PIRSF	PIRSF000097	AKR
125	293	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

1 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 6CIA	X-ray	20.00 Å	-	—	PDBe RCSB PDBj File	Viewing
ColabFold KP13_04729	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
7				0.174
4				0.111
14				0.035
5				0.002

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				20.06	0.849

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				0.994

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	18.45	0.823
2	2.02	0.044
3	0.86	0.003

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.

59 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
ATR	3V0S	Q3L181	507.2 Da LogP -1.63 TPSA 279.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
EPR	6KIY	Q9X265	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`C/C(=C\c1ccccc1)/C=C2C(=O)N(C(=S)S2)CC(=O)O`
FLC	4GAC	Q9JII6	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
TOL	6KIK	Q9X265	357.4 Da LogP 3.56 TPSA 49.8	✓ Ro5	✓ Clean	`CN(CC(=O)O)C(=S)c1cccc2c1ccc(c2C(F)(F)F)OC`

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
CHEMBL269550	P51635	7.55	261.3 Da LogP 1.40 TPSA 66.8	✓ Ro5	✓ Clean	`CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1`
SBI	P51635	7.54	236.2 Da LogP 0.64 TPSA 67.4	✓ Ro5	✓ Clean	`c1cc2c(cc1F)[C@@]3(CCO2)C(=O)NC(=O)N3`
CHEMBL1277476	P51635	6.49	487.3 Da LogP 4.55 TPSA 83.6	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2F)c2cc(F)c(O)c(F…`
CHEMBL33835	P51635	6.31	342.3 Da LogP 2.82 TPSA 81.4	✓ Ro5	✓ Clean	`N#CC(C(=O)O)C1C(=O)N(Cc2ccc(F)cc2)c2ccc(F)cc21`
CHEMBL30993	P51635	6.16	338.3 Da LogP 2.99 TPSA 81.4	✓ Ro5	✓ Clean	`Cc1ccc(CN2C(=O)C(C(C#N)C(=O)O)c3cc(F)ccc32)cc1`

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
ZINC13507152	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O`
ZINC1533688	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1`
ZINC1857626813	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O`
ZINC2070	1.000	236.2 Da LogP 0.64 TPSA 67.4	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1`
ZINC2574862	1.000	236.2 Da LogP 0.64 TPSA 67.4	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@]2(CCOc3ccc(F)cc32)N1`
ZINC3780343	1.000	357.4 Da LogP 3.56 TPSA 49.8	✓ Ro5	✓ Clean	`COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F`
ZINC5853925	1.000	261.3 Da LogP 1.40 TPSA 66.8	✓ Ro5	✓ Clean	`CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1`
ZINC967120	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O`
ZINC967122	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1\SC(=S)N(CC(=O)O)C1=O`
ZINC3871401	0.860	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3871402	0.860	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3871403	0.860	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3871404	0.860	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC4096223	0.860	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC12360002	0.842	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.842	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.842	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.842	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.842	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.842	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.842	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.842	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.842	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.842	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.842	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC12342798	0.822	333.4 Da LogP 3.31 TPSA 57.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CCC(=O)O)C1=O)=C\c1ccccc1`
ZINC4812718	0.822	333.4 Da LogP 3.31 TPSA 57.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)O)C1=O`
ZINC966742	0.822	333.4 Da LogP 3.31 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1/SC(=S)N(CCC(=O)O)C1=O`
ZINC966743	0.822	333.4 Da LogP 3.31 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1\SC(=S)N(CCC(=O)O)C1=O`
ZINC5459256	0.809	333.4 Da LogP 3.01 TPSA 46.6	✓ Ro5	Alert	`COC(=O)CN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S`
ZINC2999256	0.795	384.3 Da LogP 3.25 TPSA 57.6	✓ Ro5	Alert	`O=C(O)CN1C(=O)/C(=C\C(Br)=C\c2ccccc2)SC1=S`
ZINC4477968	0.795	289.4 Da LogP 3.85 TPSA 20.3	✓ Ro5	Alert	`CCN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S`
ZINC27530463	0.792	347.5 Da LogP 3.40 TPSA 46.6	✓ Ro5	Alert	`CCOC(=O)CN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S`
ZINC4745646	0.792	347.5 Da LogP 3.40 TPSA 46.6	✓ Ro5	Alert	`CCOC(=O)CN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S`
ZINC13786276	0.791	303.3 Da LogP 2.75 TPSA 74.7	✓ Ro5	✓ Clean	`CC(/C=C1\SC(=O)N(CC(=O)O)C1=O)=C\c1ccccc1`
ZINC966749	0.791	303.3 Da LogP 2.75 TPSA 74.7	✓ Ro5	✓ Clean	`CC(=C/c1ccccc1)/C=C1\SC(=O)N(CC(=O)O)C1=O`
ZINC12342801	0.787	347.5 Da LogP 3.70 TPSA 57.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CCCC(=O)O)C1=O)=C\c1ccccc1`
ZINC1870868	0.787	347.5 Da LogP 3.70 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)O)C1=O`
ZINC2293031015	0.787	347.5 Da LogP 3.70 TPSA 57.6	✓ Ro5	Alert	`CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)O)C1=O`
ZINC4837502	0.787	347.5 Da LogP 3.70 TPSA 57.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCCC(=O)O)C1=O`
ZINC27530468	0.776	372.5 Da LogP 3.46 TPSA 40.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)N2CCCC2)C1=O`
ZINC4745624	0.776	372.5 Da LogP 3.46 TPSA 40.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)N2CCCC2)C1=O)=C\c1ccccc1`
ZINC25972840	0.773	275.3 Da LogP 1.45 TPSA 66.8	✓ Ro5	✓ Clean	`CCOC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1`
ZINC6655268	0.773	275.3 Da LogP 1.79 TPSA 66.8	✓ Ro5	✓ Clean	`CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)CC1`
ZINC26466134	0.771	375.5 Da LogP 4.48 TPSA 57.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCCCCC(=O)O)C1=O`
ZINC41486	0.767	260.3 Da LogP 0.80 TPSA 72.6	✓ Ro5	✓ Clean	`CCOC(=O)C1=C(N)C(=O)N(Cc2ccccc2)C1`
ZINC3861741	0.763	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O…`
ZINC4228234	0.763	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC79671662	0.763	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC79671663	0.763	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](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.