Protein profile

PA2158

alcohol dehydrogenase

Genome: NC_002516.2

Gene: PA2158 Structure source: AlphaFold UniProt Q9I1V7

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Amino acids 415

Annotations 3

Features 20

PDB binders 4

Druggability 0.567

Overview

Basic information about this protein and its source genome.

Accession: PA2158
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2158
Status: annotated
Amino acids: 415
Structure source: AlphaFold

GO:0016616 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group acts as a hydrogen or electron donor and reduces NAD+ or NADP. GO:0008270 Binding to a zinc ion (Zn). 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 (%): 39.024
Human E-value: 4.44e-09
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

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 0.567

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0016616 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group acts as a hydrogen or electron donor and reduces NAD+ or NADP.
GO:0008270 Binding to a zinc ion (Zn).
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.

20 records

Show feature table

Start	End	DB	Term	Name
1	384	PANTHER	PTHR42813	ZINC-TYPE ALCOHOL DEHYDROGENASE-LIKE
26	139	Pfam	PF08240	Alcohol dehydrogenase GroES-like domain
26	139	InterPro	IPR013154	Alcohol dehydrogenase-like, N-terminal
2	373	Gene3D	G3DSA:3.90.180.10	-
7	379	SMART	SM00829	PKS_ER_names_mod
7	379	InterPro	IPR020843	Polyketide synthase, enoylreductase domain
59	73	ProSitePatterns	PS00059	Zinc-containing alcohol dehydrogenases signature.
59	73	InterPro	IPR002328	Alcohol dehydrogenase, zinc-type, conserved site
258	281	MobiDBLite	mobidb-lite	consensus disorder prediction
168	334	Gene3D	G3DSA:3.40.50.720	-
189	257	Pfam	PF00107	Zinc-binding dehydrogenase
189	257	InterPro	IPR013149	Alcohol dehydrogenase-like, C-terminal
388	409	MobiDBLite	mobidb-lite	consensus disorder prediction
267	281	MobiDBLite	mobidb-lite	consensus disorder prediction
156	346	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
156	346	InterPro	IPR036291	NAD(P)-binding domain superfamily
1	193	SUPERFAMILY	SSF50129	GroES-like
1	193	InterPro	IPR011032	GroES-like superfamily
388	415	MobiDBLite	mobidb-lite	consensus disorder prediction
1	383	CDD	cd08283	FDH_like_1

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 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA2158	AlphaFold	—	—	full sequence	—	Viewing

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				0.567
5				0.258
2				0.202

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.

76 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
572	1PL6	Q00796	301.4 Da LogP -1.10 TPSA 89.9	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)N1CCN(CC1)c2ccnc(n2)CO`
CAC	1Y9A	P35630	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
PYZ	1HSO	P07327	194.0 Da LogP 1.01 TPSA 28.7	✓ Ro5	✓ Clean	`c1c(cn[nH]1)I`
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
CND	P07327	8.70	663.4 Da LogP -3.58 TPSA 331.4	3 viol.	✓ Clean	`c1c(c[nH+]cc1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O…`
CHEMBL347716	Q00796	7.92	344.4 Da LogP 0.57 TPSA 98.5	✓ Ro5	✓ Clean	`C[C@@H]1CN(c2ccnc(CCO)n2)CCN1c1ccnc([C@@H](C)O)…`
CHEMBL151615	Q00796	7.70	330.4 Da LogP 0.45 TPSA 98.5	✓ Ro5	✓ Clean	`Cc1cc(CO)nc(N2CCN(c3ccnc([C@@H](C)O)n3)CC2)n1`
CHEMBL90344	Q00796	7.57	315.4 Da LogP -0.54 TPSA 89.9	✓ Ro5	✓ Clean	`C[C@@H](O)c1nccc(N2CCN(S(=O)(=O)N(C)C)CC2)n1`
CHEMBL149981	Q00796	7.40	330.4 Da LogP 0.18 TPSA 98.5	✓ Ro5	✓ Clean	`C[C@@H](O)c1nccc(N2CCN(c3ccnc(CCO)n3)CC2)n1`
CHEMBL556517	Q00796	7.36	335.4 Da LogP 2.40 TPSA 65.4	✓ Ro5	✓ Clean	`C[C@@H](O)c1nccc(N2CCN(c3ccc4ccccc4n3)CC2)n1`
CHEMBL150296	Q00796	7.23	344.4 Da LogP 0.57 TPSA 98.5	✓ Ro5	✓ Clean	`C[C@@H](O)c1nccc(N2CCN(c3ccnc(CCO)n3)C[C@@H]2C)…`
CHEMBL146805	Q00796	7.19	327.4 Da LogP 1.91 TPSA 65.4	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3nsc4ccccc34)CC2)n1`
CHEMBL151605	Q00796	7.06	321.4 Da LogP 1.84 TPSA 65.4	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3ccc4ccccc4n3)CC2)n1`
CHEMBL151268	Q00796	7.03	300.4 Da LogP 0.70 TPSA 78.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(N2CCN(c3ccnc(CO)n3)CC2)n1`
CHEMBL357712	Q00796	6.92	311.3 Da LogP 1.44 TPSA 78.5	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3noc4ccccc34)CC2)n1`
CHEMBL423753	Q00796	6.85	300.4 Da LogP 0.70 TPSA 78.3	✓ Ro5	✓ Clean	`Cc1cc(N2CCN(c3ccnc(CO)n3)CC2)nc(C)n1`
CHEMBL358327	Q00796	6.82	321.4 Da LogP 1.84 TPSA 65.4	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3nccc4ccccc34)CC2)n1`
CHEMBL91846	Q00796	6.76	315.4 Da LogP -0.54 TPSA 89.9	✓ Ro5	✓ Clean	`CC(O)c1nccc(N2CCN(S(=O)(=O)N(C)C)CC2)n1`
CHEMBL148647	Q00796	6.72	311.3 Da LogP 1.44 TPSA 78.5	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3nc4ccccc4o3)CC2)n1`
CHEMBL348663	Q00796	6.58	302.3 Da LogP -0.42 TPSA 98.5	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3ccnc(CO)n3)CC2)n1`
CCB	P07327	6.44	167.3 Da LogP 1.94 TPSA 20.3	✓ Ro5	✓ Clean	`C1CCC(C1)N(C=O)C2CCC2`
CHEMBL1161866	P07327	6.40	665.4 Da LogP -2.69 TPSA 317.6	3 viol.	✓ Clean	`NC(=O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OC[C@H]3O[C…`
CHEMBL148935	Q00796	6.31	342.2 Da LogP 0.79 TPSA 91.2	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3nc(Cl)nc(Cl)n3)CC2)n1`
CHEMBL330334	Q00796	6.31	329.4 Da LogP 0.11 TPSA 78.9	✓ Ro5	✓ Clean	`CO[C@@H](C)c1nccc(N2CCN(S(=O)(=O)N(C)C)CC2)n1`
CHEMBL45704	P07327	6.06	153.2 Da LogP 1.55 TPSA 20.3	✓ Ro5	✓ Clean	`O=CN(C1CCCC1)C1CC1`
CHEMBL148822	Q00796	6.05	322.4 Da LogP 1.24 TPSA 78.3	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3ncnc4ccccc34)CC2)n1`

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
ZINC1599174	0.941	209.3 Da LogP 3.11 TPSA 20.3	✓ Ro5	✓ Clean	`O=CN(C1CCCCC1)C1CCCCC1`
ZINC174731741	0.696	295.3 Da LogP 2.25 TPSA 58.3	✓ Ro5	✓ Clean	`Cc1nccc(N2CCN(c3nc4ccccc4o3)CC2)n1`
ZINC1888901012	0.688	311.4 Da LogP 2.72 TPSA 45.2	✓ Ro5	✓ Clean	`Cc1nccc(N2CCN(c3nsc4ccccc34)CC2)n1`
ZINC12360002	0.681	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	0.681	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	0.681	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	0.681	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	0.681	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	0.681	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	0.681	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.681	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	0.681	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.681	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	0.681	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC2086889802	0.673	339.5 Da LogP 3.54 TPSA 45.2	✓ Ro5	✓ Clean	`CC(C)c1nccc(N2CCN(c3nsc4ccccc34)CC2)n1`
ZINC301351041	0.667	335.4 Da LogP 1.81 TPSA 61.3	✓ Ro5	✓ Clean	`CN(C)c1nccc(N2CCN(c3ncnc4ccccc34)CC2)n1`
ZINC171926688	0.653	321.4 Da LogP 2.82 TPSA 58.3	✓ Ro5	✓ Clean	`c1ccc2oc(N3CCN(c4ccnc(C5CC5)n4)CC3)nc2c1`
ZINC1888910706	0.647	337.5 Da LogP 3.29 TPSA 45.2	✓ Ro5	✓ Clean	`c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1`
ZINC54551823	0.644	280.3 Da LogP 2.55 TPSA 45.4	✓ Ro5	✓ Clean	`c1ccc(N2CCN(c3nc4ccccc4o3)CC2)nc1`
ZINC77134263	0.638	340.5 Da LogP 0.01 TPSA 72.9	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)N1CCN(c2ccnc(N3CCCC3)n2)CC1`
ZINC16525464	0.636	291.4 Da LogP 2.35 TPSA 45.2	✓ Ro5	✓ Clean	`c1ccc(N2CCN(c3ncnc4ccccc34)CC2)nc1`
ZINC301362004	0.636	313.4 Da LogP 1.28 TPSA 61.3	✓ Ro5	✓ Clean	`Cc1cc(N2CCN(c3ccnc(N(C)C)n3)CC2)nc(C)n1`
ZINC1506408719	0.630	296.4 Da LogP 3.02 TPSA 32.3	✓ Ro5	✓ Clean	`c1ccc(N2CCN(c3nsc4ccccc34)CC2)nc1`
ZINC1704895	0.625	320.4 Da LogP 3.30 TPSA 58.5	✓ Ro5	✓ Clean	`c1ccc2oc(N3CCN(c4nc5ccccc5o4)CC3)nc2c1`
ZINC3071081	0.625	290.4 Da LogP 2.96 TPSA 32.3	✓ Ro5	✓ Clean	`c1ccc(N2CCN(c3ccc4ccccc4n3)CC2)nc1`
ZINC32670	0.625	342.4 Da LogP 2.90 TPSA 58.0	✓ Ro5	✓ Clean	`c1ccc2c(N3CCN(c4ncnc5ccccc45)CC3)ncnc2c1`
ZINC69898080	0.625	347.4 Da LogP 1.07 TPSA 69.6	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)N1CCN(c2ccnc(-c3ccccc3)n2)CC1`
ZINC72442038	0.625	354.5 Da LogP 0.40 TPSA 72.9	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)N1CCN(c2ccnc(N3CCCCC3)n2)CC1`
ZINC13518964	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167	0.623	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC1888899360	0.622	339.4 Da LogP 1.81 TPSA 61.3	✓ Ro5	✓ Clean	`Cc1cc(N2CCN(c3ccnc(N4CCCC4)n3)CC2)nc(C)n1`
ZINC1888899372	0.622	339.4 Da LogP 1.81 TPSA 61.3	✓ Ro5	✓ Clean	`Cc1cc(N2CCN(c3nccc(N4CCCC4)n3)CC2)nc(C)n1`
ZINC31475423	0.622	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC25392302	0.619	257.3 Da LogP 1.35 TPSA 39.6	✓ Ro5	✓ Clean	`OCCN1CCN(c2ccc3ccccc3n2)CC1`
ZINC12503850	0.616	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141161066	0.616	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141163786	0.616	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC4228246	0.616	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC217396464	0.615	231.3 Da LogP 0.57 TPSA 54.5	✓ Ro5	✓ Clean	`O=CN(C1CCCC1)[C@@H]1CCS(=O)(=O)C1`

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.