Protein profile

KP13_00656

putative oxidoreductase

Genome: KpKP13

Gene: AHE42275.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GUC6

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Amino acids 357

Annotations 2

Features 10

PDB binders 6

Druggability 0.8

Overview

Basic information about this protein and its source genome.

Accession: KP13_00656
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42275.1
Status: annotated
Amino acids: 357
Structure source: AlphaFold + ColabFold

GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose. 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 (%): 30.986
Human E-value: 7.24e-08
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 95.13

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 0.8

Structure A0A0H3GUC6

Pocket Pocket 2

P2Rank 0.374

Structure A0A0H3GUC6

Pocket Pocket 1

ColabFold model

FPocket 0.444 · Pocket 3

P2Rank 0.255 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 72 / 4744 genomes with a hit

Normalized 0.015

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.
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.

10 records

Show feature table

Start	End	DB	Term	Name
13	350	PANTHER	PTHR43708	CONSERVED EXPRESSED OXIDOREDUCTASE (EUROFUNG)
16	132	Pfam	PF01408	Oxidoreductase family, NAD-binding Rossmann fold
16	132	InterPro	IPR000683	Gfo/Idh/MocA-like oxidoreductase, N-terminal
147	346	Pfam	PF02894	Oxidoreductase family, C-terminal alpha/beta domain
147	346	InterPro	IPR004104	Gfo/Idh/MocA-like oxidoreductase, C-terminal
14	207	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
14	207	InterPro	IPR036291	NAD(P)-binding domain superfamily
140	340	Gene3D	G3DSA:3.30.360.10	Dihydrodipicolinate Reductase; domain 2
17	327	Gene3D	G3DSA:3.40.50.720	-
15	156	FunFam	G3DSA:3.40.50.720:FF:000228	Putative oxidoreductase yhhX

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_A0A0H3GUC6	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00656	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
2				0.8

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	6.06	0.3
2	2.16	0.051
3	1.38	0.017
4	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
3				0.444
13				0.214

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	5.32	0.251
2	2.0	0.043
3	1.9	0.038
4	1.11	0.008

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
2HA	3OHS	Q9TQS6	90.1 Da LogP -1.46 TPSA 57.5	✓ Ro5	✓ Clean	`C(C(=O)CO)O`
4PW	6A3I	F0M433	162.1 Da LogP -2.18 TPSA 79.2	✓ Ro5	✓ Clean	`C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O`
AC6	2O48	Q9TQS6	136.1 Da LogP 1.59 TPSA 37.3	✓ Ro5	✓ Clean	`CC(=O)c1ccc(cc1)O`
BLA	5B3V	P72782	582.7 Da LogP 4.81 TPSA 160.9	1 viol.	✓ Clean	`Cc1c(c([nH]c1\C=C/2\C(=C(C(=O)N2)C=C)C)\C=C/3\C…`
HP7	3Q2K	Q79H45	621.3 Da LogP -4.56 TPSA 322.9	3 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@]…`
SOE	6A3J	F0M433	180.2 Da LogP -3.22 TPSA 110.4	✓ Ro5	✓ Clean	`C1[C@@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O`

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
ZINC29123659	0.850	212.2 Da LogP 3.26 TPSA 37.3	✓ Ro5	✓ Clean	`CC(=O)c1ccc(-c2ccc(O)cc2)cc1`
ZINC254509393	0.739	240.3 Da LogP 4.01 TPSA 62.0	✓ Ro5	Alert	`CC(=O)c1ccc(N=Nc2ccc(O)cc2)cc1`
ZINC56557	0.650	238.3 Da LogP 3.76 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)c1ccc(-c2ccc(C(C)=O)cc2)cc1`
ZINC2924369	0.632	242.2 Da LogP 2.16 TPSA 74.6	✓ Ro5	Alert	`O=C(C(=O)c1ccc(O)cc1)c1ccc(O)cc1`
ZINC12959005	0.614	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)…`
ZINC12959016	0.614	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O…`
ZINC13548378	0.614	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC25726233	0.614	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)…`
ZINC3861755	0.614	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC3875255	0.614	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC3875256	0.614	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)…`
ZINC3875257	0.614	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC3875258	0.614	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)…`
ZINC88466482	0.614	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC35636069	0.609	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[…`
ZINC40655887	0.609	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[…`
ZINC40655889	0.609	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC44460318	0.609	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC4490939	0.609	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC8585026	0.609	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC8585028	0.609	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O…`
ZINC8585030	0.609	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC8585032	0.609	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O…`
ZINC1306	0.600	240.3 Da LogP 4.05 TPSA 40.5	✓ Ro5	✓ Clean	`C/C(=C(/C)c1ccc(O)cc1)c1ccc(O)cc1`
ZINC2034791	0.600	240.3 Da LogP 4.05 TPSA 40.5	✓ Ro5	✓ Clean	`C/C(=C(\C)c1ccc(O)cc1)c1ccc(O)cc1`
ZINC28449	0.600	214.2 Da LogP 2.33 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(O)cc1)c1ccc(O)cc1`
ZINC332365	0.600	318.3 Da LogP 3.56 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(c1ccc(O)cc1)c1ccc(C(=O)c2ccc(O)cc2)cc1`
ZINC102211562	0.595	490.3 Da LogP -1.89 TPSA 206.8	1 viol.	✓ Clean	`C[N+](C)(C)CCO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1…`
ZINC110347779	0.595	490.3 Da LogP -1.89 TPSA 206.8	1 viol.	✓ Clean	`C[N+](C)(C)CCO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]…`
ZINC110347782	0.595	490.3 Da LogP -1.89 TPSA 206.8	1 viol.	✓ Clean	`C[N+](C)(C)CCO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]…`
ZINC97976147	0.595	490.3 Da LogP -1.89 TPSA 206.8	1 viol.	✓ Clean	`C[N+](C)(C)CCO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]…`
ZINC160546	0.591	246.0 Da LogP 2.49 TPSA 17.1	✓ Ro5	✓ Clean	`CC(=O)c1ccc(I)cc1`
ZINC247925	0.586	239.3 Da LogP 3.35 TPSA 49.7	✓ Ro5	✓ Clean	`CC(=O)c1ccc(/N=C/c2ccc(O)cc2)cc1`
ZINC15218560	0.571	237.2 Da LogP -3.54 TPSA 139.5	1 viol.	✓ Clean	`O=C(O)CNC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O`
ZINC257390960	0.571	237.2 Da LogP -3.54 TPSA 139.5	1 viol.	✓ Clean	`O=C(O)CNC[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O`
ZINC257390961	0.571	237.2 Da LogP -3.54 TPSA 139.5	1 viol.	✓ Clean	`O=C(O)CNC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O`
ZINC85765425	0.571	237.2 Da LogP -3.54 TPSA 139.5	1 viol.	✓ Clean	`O=C(O)CNC[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O`
ZINC1670087	0.565	266.3 Da LogP 3.88 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)c1ccc(CCc2ccc(C(C)=O)cc2)cc1`
ZINC241157	0.565	252.3 Da LogP 3.68 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)c1ccc(Cc2ccc(C(C)=O)cc2)cc1`
ZINC2556795	0.565	210.3 Da LogP 3.86 TPSA 17.1	✓ Ro5	✓ Clean	`CC(=O)c1ccc(-c2ccc(C)cc2)cc1`
ZINC285029	0.565	254.3 Da LogP 3.88 TPSA 43.4	✓ Ro5	✓ Clean	`CC(=O)c1ccc(Oc2ccc(C(C)=O)cc2)cc1`
ZINC3200262	0.565	252.3 Da LogP 2.95 TPSA 51.2	✓ Ro5	Alert	`CC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC4957384	0.565	270.4 Da LogP 4.24 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)c1ccc(Sc2ccc(C(C)=O)cc2)cc1`
ZINC71256924	0.565	266.3 Da LogP 4.51 TPSA 58.9	✓ Ro5	Alert	`CC(=O)c1ccc(/N=N/c2ccc(C(C)=O)cc2)cc1`
ZINC1595037	0.556	236.3 Da LogP 3.90 TPSA 37.3	✓ Ro5	✓ Clean	`CC(=O)c1ccc2ccc3ccc(O)cc3c2c1`
ZINC29123548	0.552	226.3 Da LogP 3.57 TPSA 37.3	✓ Ro5	✓ Clean	`CC(=O)c1ccc(-c2ccc(O)cc2C)cc1`
ZINC12503833	0.551	324.2 Da LogP -2.73 TPSA 171.3	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]…`
ZINC2123545	0.551	324.2 Da LogP -2.73 TPSA 171.3	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H…`
ZINC2606131	0.551	324.2 Da LogP -2.73 TPSA 171.3	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@…`
ZINC36377965	0.551	324.2 Da LogP -2.73 TPSA 171.3	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H…`

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.