Protein profile

KP13_04069

Zinc-type alcohol dehydrogenase-like protein

Genome: KpKP13

Gene: AHE45131.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GLL4

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Amino acids 397

Annotations 2

Features 16

PDB binders 9

Druggability 0.982

Overview

Basic information about this protein and its source genome.

Accession: KP13_04069
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45131.1
Status: annotated
Amino acids: 397
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 (%): 31.707
Human E-value: 1.75e-07
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 79.241
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 93.01

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 0.982

Structure A0A0H3GLL4

Pocket Pocket 1

P2Rank 0.977

Structure A0A0H3GLL4

Pocket Pocket 1

ColabFold model

FPocket 0.633 · Pocket 2

P2Rank 0.986 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 60 / 4744 genomes with a hit

Normalized 0.013

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.

16 records

Show feature table

Start	End	DB	Term	Name
197	282	Pfam	PF00107	Zinc-binding dehydrogenase
197	282	InterPro	IPR013149	Alcohol dehydrogenase-like, C-terminal
164	349	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
164	349	InterPro	IPR036291	NAD(P)-binding domain superfamily
1	388	CDD	cd08283	FDH_like_1
1	196	SUPERFAMILY	SSF50129	GroES-like
1	196	InterPro	IPR011032	GroES-like superfamily
177	338	Gene3D	G3DSA:3.40.50.720	-
5	375	Gene3D	G3DSA:3.90.180.10	-
26	150	Pfam	PF08240	Alcohol dehydrogenase GroES-like domain
26	150	InterPro	IPR013154	Alcohol dehydrogenase-like, N-terminal
1	23	Pfam	PF13823	Alcohol dehydrogenase GroES-associated
1	23	InterPro	IPR027399	Alcohol dehydrogenase GroES-associated
1	388	PANTHER	PTHR42813	ZINC-TYPE ALCOHOL DEHYDROGENASE-LIKE
59	73	ProSitePatterns	PS00059	Zinc-containing alcohol dehydrogenases signature.
59	73	InterPro	IPR002328	Alcohol dehydrogenase, zinc-type, conserved site

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_A0A0H3GLL4	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04069	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
1				0.982

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	37.21	0.957
2	2.93	0.094
3	2.73	0.082
4	1.2	0.011
5	0.78	0.002

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				0.633

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	43.22	0.969
2	2.6	0.075
3	1.89	0.038

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.

71 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
12H	1M6W	P11766	216.3 Da LogP 2.96 TPSA 57.5	✓ Ro5	✓ Clean	`C(CCCCCC(=O)O)CCCCCO`
AHE	1MC5	P11766	337.4 Da LogP -2.45 TPSA 179.1	1 viol.	✓ Clean	`C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)…`
APR	2FZE	P11766	559.3 Da LogP -3.28 TPSA 291.5	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
CAC	1Y9A	P35630	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
DAO	1MA0	P11766	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
FU2	3S2F	Q46UZ9	96.1 Da LogP 1.09 TPSA 30.2	✓ Ro5	✓ Clean	`c1cc(oc1)C=O`
ISP	3S2F	Q46UZ9	140.1 Da LogP 0.50 TPSA 66.8	✓ Ro5	✓ Clean	`CC(C)OP(=O)(O)O`
N2P	3QJ5	P11766	102.2 Da LogP 0.07 TPSA 52.0	✓ Ro5	✓ Clean	`C(CCN)CCN`
SBT	1BXZ	P14941	74.1 Da LogP 0.78 TPSA 20.2	✓ Ro5	✓ Clean	`CC[C@H](C)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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
022	P11766	7.70	414.5 Da LogP 3.75 TPSA 103.1	✓ Ro5	Alert	`Cc1cc(ccc1n2c(ccc2c3ccc(cc3)n4ccnc4)CCC(=O)O)C(…`
CHEMBL4283157	P11766	7.70	278.3 Da LogP 3.55 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1cc(-n2ccnc2)ccc1-c1ccc(C(=O)O)cc1`
CHEMBL4290516	P11766	7.66	288.3 Da LogP 2.72 TPSA 72.3	✓ Ro5	✓ Clean	`c1cn(-c2ccc(-c3ccc(-c4nn[nH]n4)cc3)cc2)cn1`
CHEMBL4282722	P11766	7.54	282.3 Da LogP 3.38 TPSA 55.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2)c(F)c1`
CHEMBL4285078	P11766	7.54	278.3 Da LogP 3.55 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1cc(C(=O)O)ccc1-c1ccc(-n2ccnc2)cc1`
CHEMBL4292916	P11766	7.52	298.7 Da LogP 3.89 TPSA 55.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2)c(Cl)c1`
CHEMBL4281650	P11766	7.42	332.3 Da LogP 4.26 TPSA 55.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2)c(C(F)(F)F)c1`
CHEMBL4290901	P11766	7.39	279.3 Da LogP 2.94 TPSA 68.0	✓ Ro5	✓ Clean	`Cc1cc(-n2ccnc2)cnc1-c1ccc(C(=O)O)cc1`
CHEMBL4289534	P11766	7.23	298.7 Da LogP 3.89 TPSA 55.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2Cl)cc1`
CHEMBL4279860	P11766	7.21	264.3 Da LogP 3.24 TPSA 55.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2)cc1`
CHEMBL4280261	P11766	7.05	299.7 Da LogP 3.29 TPSA 68.0	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ncc(-n3ccnc3)cc2Cl)cc1`
CHEMBL4291013	P11766	6.67	265.3 Da LogP 2.63 TPSA 68.0	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-n3ccnc3)cn2)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
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC14510370	1.000	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCO`
ZINC1529498	1.000	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
ZINC1530417	1.000	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
ZINC1531061	1.000	216.3 Da LogP 2.96 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCO`
ZINC1610426	1.000	230.3 Da LogP 3.35 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCO`
ZINC1628119	1.000	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
ZINC1685531	1.000	200.4 Da LogP 2.80 TPSA 52.0	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCN`
ZINC2168567	1.000	202.3 Da LogP 2.57 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCO`
ZINC34273707	1.000	256.5 Da LogP 4.37 TPSA 52.0	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCCCCCN`
ZINC3861297	1.000	272.4 Da LogP 4.52 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCCCO`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4284502	1.000	258.4 Da LogP 4.13 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178646	1.000	228.4 Da LogP 3.59 TPSA 52.0	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCCCN`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5287109	1.000	286.5 Da LogP 4.91 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCCCCO`
ZINC66156654	1.000	414.5 Da LogP 3.75 TPSA 103.1	✓ Ro5	Alert	`Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2cc…`
ZINC4002549	0.969	212.2 Da LogP 1.05 TPSA 72.3	✓ Ro5	✓ Clean	`c1cn(-c2ccc(-c3nn[nH]n3)cc2)cn1`
ZINC12360002	0.855	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	0.855	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	0.855	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	0.855	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	0.855	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	0.855	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	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.855	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	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.855	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	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC138457918	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCC(=O)O`
ZINC138458029	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCC(=O)O`
ZINC144395054	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCC(=O)O`
ZINC14619628	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCCCC(=O)O`
ZINC196749828	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCC(=O)O`
ZINC2113934076	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCC(=O)O`
ZINC2113934082	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCC(=O)O`
ZINC2113934083	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCC(=O)O`
ZINC2243670	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCC(=O)O`
ZINC2569203	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCC(=O)O`
ZINC4798470	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCCC(=O)O`
ZINC5973005	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCC(=O)O`
ZINC71418182	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)CCCCC(=O)O`
ZINC79244776	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCCC(=O)O`
ZINC86037082	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCCC(=O)O`
ZINC86037089	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCCCC(=O)O`
ZINC86039283	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCC(=O)O`
ZINC113465827	0.842	286.4 Da LogP 3.70 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCC(=O)CCCCCCCCCCO`

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.