Protein profile

KP13_05567

Aldo/keto reductase family

Genome: KpKP13

Gene: AHE44573.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GSX2

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Amino acids 328

Annotations 2

Features 12

PDB binders 6

Druggability 0.05

Overview

Basic information about this protein and its source genome.

Accession: KP13_05567
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44573.1
Status: annotated
Amino acids: 328
Structure source: AlphaFold + ColabFold

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. 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 (%): 37.333
Human E-value: 6.21e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 95.58

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 0.05

Structure A0A0H3GSX2

Pocket Pocket 17

P2Rank 0.924

Structure A0A0H3GSX2

Pocket Pocket 1

ColabFold model

FPocket 0.027 · Pocket 14

P2Rank 0.921 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 48 / 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.

2 GO

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
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.

12 records

Show feature table

Start	End	DB	Term	Name
1	316	CDD	cd19087	AKR_AKR12A1_B1_C1
208	227	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
228	328	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	317	SUPERFAMILY	SSF51430	NAD(P)-linked oxidoreductase
1	317	InterPro	IPR036812	NADP-dependent oxidoreductase domain superfamily
1	314	PANTHER	PTHR43364	NADH-SPECIFIC METHYLGLYOXAL REDUCTASE-RELATED
1	207	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	319	Gene3D	G3DSA:3.20.20.100	-
1	319	InterPro	IPR036812	NADP-dependent oxidoreductase domain superfamily
1	318	FunFam	G3DSA:3.20.20.100:FF:000004	Oxidoreductase, aldo/keto reductase
15	315	Pfam	PF00248	Aldo/keto reductase family
15	315	InterPro	IPR023210	NADP-dependent oxidoreductase domain

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_A0A0H3GSX2	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05567	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	18.04	0.813
2	3.74	0.143
3	3.32	0.117

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	16.8	0.788
2	4.35	0.182
3	3.08	0.103
4	2.24	0.055

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.

56 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)…`
CAC	3ERP	Q8ZNA1	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
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	4AUB	Q46851	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
PDN	3EB3	P62483	358.4 Da LogP 3.16 TPSA 94.8	✓ Ro5	✓ Clean	`C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=CO)…`
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).

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
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`
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`
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](…`
ZINC69592773	0.843	344.4 Da LogP 2.29 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@]12CC(=O)[C@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C…`
ZINC69592779	0.843	344.4 Da LogP 2.29 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43…`
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`
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`
ZINC12501123	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](…`
ZINC13424932	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]1…`
ZINC13424933	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…`
ZINC2036187	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]1OP…`
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](…`
ZINC4513866	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]…`
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…`

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.