Protein profile

KP13_04368

Alcohol dehydrogenase zinc-binding domain-containing protein

Genome: KpKP13

Gene: AHE44900.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GS18

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Amino acids 344

Annotations 2

Features 15

PDB binders 9

Druggability 0.805

Overview

Basic information about this protein and its source genome.

Accession: KP13_04368
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44900.1
Status: annotated
Amino acids: 344
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. GO:0008270 Binding to a zinc ion (Zn).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 48.077
Human E-value: 7.41e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 95.85

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 0.805

Structure A0A0H3GS18

Pocket Pocket 13

P2Rank 0.953

Structure A0A0H3GS18

Pocket Pocket 1

ColabFold model

FPocket 0.638 · Pocket 3

P2Rank 0.949 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 7 / 4744 genomes with a hit

Normalized 0.001

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 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.
GO:0008270 Binding to a zinc ion (Zn).

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
173	194	ProSitePatterns	PS01162	Quinone oxidoreductase / zeta-crystallin signature.
173	194	InterPro	IPR002364	Quinone oxidoreductase/zeta-crystallin, conserved site
33	105	Pfam	PF08240	Alcohol dehydrogenase GroES-like domain
33	105	InterPro	IPR013154	Alcohol dehydrogenase-like, N-terminal
131	303	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
131	303	InterPro	IPR036291	NAD(P)-binding domain superfamily
13	335	Gene3D	G3DSA:3.90.180.10	-
3	338	PANTHER	PTHR11695	ALCOHOL DEHYDROGENASE RELATED
6	336	CDD	cd05289	MDR_like_2
215	336	Pfam	PF13602	Zinc-binding dehydrogenase
15	336	SMART	SM00829	PKS_ER_names_mod
15	336	InterPro	IPR020843	Polyketide synthase, enoylreductase domain
142	287	Gene3D	G3DSA:3.40.50.720	-
2	158	SUPERFAMILY	SSF50129	GroES-like
2	158	InterPro	IPR011032	GroES-like 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_A0A0H3GS18	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04368	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
13				0.805
5				0.57

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				27.22	0.919
2				1.04	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
3				0.638
2				0.471

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				25.32	0.905

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
1XX	4IDC	O23939	128.1 Da LogP 0.76 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@@H]1C(=O)C(=C(O1)C)O`
2XX	4IDD	O23939	142.2 Da LogP 1.15 TPSA 46.5	✓ Ro5	✓ Clean	`CC[C@@H]1C(=O)C(=C(O1)C)O`
3XX	4IDE	O23939	140.1 Da LogP 1.28 TPSA 46.5	✓ Ro5	✓ Clean	`C/C=C/1\C(=O)C(=C(O1)C)O`
4XX	4IDF	O23939	114.1 Da LogP 0.38 TPSA 46.5	✓ Ro5	✓ Clean	`CC1=C(C(=O)CO1)O`
8ID	4W6Z	P00330	790.3 Da LogP -2.41 TPSA 318.3	3 viol.	✓ Clean	`c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P…`
BMD	3PII	P42328	87.1 Da LogP 0.27 TPSA 43.1	✓ Ro5	✓ Clean	`CCCC(=O)N`
CO7	3B6Z	Q9Y7D0	835.6 Da LogP -0.76 TPSA 363.6	3 viol.	✓ Clean	`C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@…`
ETF	4W6Z	P00330	100.0 Da LogP 0.54 TPSA 20.2	✓ Ro5	✓ Clean	`C(C(F)(F)F)O`
KZH	5A3J	Q9SV68	292.4 Da LogP 4.84 TPSA 54.4	✓ Ro5	✓ Clean	`CCC=CCC(=O)C=CC=CCCCCCCCC(=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
ZINC71404741	0.641	292.4 Da LogP 4.84 TPSA 54.4	✓ Ro5	✓ Clean	`CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O`
ZINC1775964273	0.639	224.3 Da LogP 3.11 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)/C=C/C=C/CCCCCCC(=O)O`
ZINC1693895	0.632	227.4 Da LogP 4.17 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(N)=O`
ZINC2170606	0.632	213.4 Da LogP 3.78 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(N)=O`
ZINC86040350	0.632	241.4 Da LogP 4.56 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(N)=O`
ZINC8689949	0.632	255.4 Da LogP 4.95 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(N)=O`
ZINC2297732054	0.595	294.4 Da LogP 4.63 TPSA 57.5	✓ Ro5	✓ Clean	`CCC=CC[C@H](O)C=CC=CCCCCCCCC(=O)O`
ZINC2333257289	0.595	294.4 Da LogP 4.63 TPSA 57.5	✓ Ro5	✓ Clean	`CCC=CC[C@@H](O)C=CC=CCCCCCCCC(=O)O`
ZINC34961834	0.595	294.4 Da LogP 4.63 TPSA 57.5	✓ Ro5	✓ Clean	`CC/C=C\C[C@H](O)/C=C/C=C\CCCCCCCC(=O)O`
ZINC83314730	0.595	266.4 Da LogP 3.85 TPSA 57.5	✓ Ro5	✓ Clean	`CC/C=C\C[C@H](O)/C=C/C=C\CCCCCC(=O)O`
ZINC33822120	0.595	250.4 Da LogP 4.88 TPSA 37.3	✓ Ro5	✓ Clean	`CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O`
ZINC65742970	0.575	310.4 Da LogP 4.04 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCC(=O)/C=C/C=C\CCCCCCCCCO`
ZINC117698057	0.558	310.4 Da LogP 4.03 TPSA 74.6	✓ Ro5	✓ Clean	`CC/C=C\C[C@H](O)C(=O)C/C=C\CCCCCCCC(=O)O`
ZINC43898792	0.553	334.5 Da LogP 4.37 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC/C=C\CC(=O)/C=C\C=C/C=C/[C@@H](O)CCCC(=O)O`
ZINC4632131	0.553	334.5 Da LogP 4.37 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O`
ZINC12503278	0.548	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H…`
ZINC1532667	0.548	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@H]2O[C@@H](COP(=O)(O)O)[C@H]…`
ZINC2545161	0.548	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)(O)O)[C@H…`
ZINC3870109	0.548	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)(O)O)[C@@…`
ZINC40465856	0.548	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@H]…`
ZINC40762833	0.548	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@H]2O[C@H](COP(=O)(O)O)[C@@H]…`
ZINC4228273	0.548	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H…`
ZINC77311638	0.548	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@H]…`
ZINC104393063	0.545	297.5 Da LogP 4.91 TPSA 60.2	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCCCCC(N)=O`
ZINC100104443	0.543	282.4 Da LogP 4.35 TPSA 66.8	✓ Ro5	✓ Clean	`CC/C=C\C[C@@H](/C=C/C=C\CCCCCC(=O)O)OO`
ZINC3871401	0.533	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	0.533	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	0.533	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	0.533	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	0.533	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC116475206	0.529	284.4 Da LogP 3.42 TPSA 86.2	✓ Ro5	✓ Clean	`NC(=O)CCCCCCCCCCCCCCC(N)=O`
ZINC1587906	0.529	200.3 Da LogP 1.08 TPSA 86.2	✓ Ro5	✓ Clean	`NC(=O)CCCCCCCCC(N)=O`
ZINC71771467	0.529	256.4 Da LogP 2.64 TPSA 86.2	✓ Ro5	✓ Clean	`NC(=O)CCCCCCCCCCCCC(N)=O`
ZINC31159201	0.528	228.3 Da LogP 2.83 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)C/C=C\CCCCCCCC(=O)O`
ZINC1531062	0.514	226.4 Da LogP 4.55 TPSA 37.3	✓ Ro5	✓ Clean	`CCCC/C=C/CCCCCCCC(=O)O`
ZINC2504617	0.514	240.4 Da LogP 4.94 TPSA 37.3	✓ Ro5	✓ Clean	`CCCC/C=C/CCCCCCCCC(=O)O`
ZINC4529321	0.514	226.4 Da LogP 4.55 TPSA 37.3	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCC(=O)O`
ZINC5260769	0.514	240.4 Da LogP 4.94 TPSA 37.3	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCCC(=O)O`
ZINC64633397	0.514	226.4 Da LogP 4.55 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC(=O)O`
ZINC15121776	0.513	306.4 Da LogP 4.02 TPSA 71.4	✓ Ro5	✓ Clean	`CCC(=O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O`
ZINC238950253	0.505	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950256	0.505	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950259	0.505	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950261	0.505	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC1652036	0.500	212.1 Da LogP 0.88 TPSA 40.5	✓ Ro5	✓ Clean	`OCC(F)(F)C(F)(F)C(F)(F)CO`
ZINC167857731	0.500	393.1 Da LogP -1.38 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1nc(I)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@…`
ZINC167857829	0.500	393.1 Da LogP -1.38 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1nc(I)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H…`
ZINC167857942	0.500	393.1 Da LogP -1.38 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1nc(I)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]…`
ZINC2170208	0.500	262.1 Da LogP 1.51 TPSA 40.5	✓ Ro5	✓ Clean	`OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO`
ZINC79883150	0.500	250.1 Da LogP 2.65 TPSA 20.2	✓ Ro5	✓ Clean	`OCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F`

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.