Protein profile

PA2119

alcohol dehydrogenase

Genome: NC_002516.2

Gene: PA2119 Structure source: AlphaFold UniProt Q9I1Z6

Export view

Amino acids 366

Annotations 3

Features 16

PDB binders 4

Druggability 0.833

Overview

Basic information about this protein and its source genome.

Accession: PA2119
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2119
Status: annotated
Amino acids: 366
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 (%): 37.333
Human E-value: 9.9e-11
Gut microbiome off-target: hit
Essential (DEG): N
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 0.833

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.

16 records

Show feature table

Start	End	DB	Term	Name
2	366	PANTHER	PTHR42813	ZINC-TYPE ALCOHOL DEHYDROGENASE-LIKE
157	329	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
157	329	InterPro	IPR036291	NAD(P)-binding domain superfamily
28	147	Pfam	PF08240	Alcohol dehydrogenase GroES-like domain
28	147	InterPro	IPR013154	Alcohol dehydrogenase-like, N-terminal
2	199	SUPERFAMILY	SSF50129	GroES-like
2	199	InterPro	IPR011032	GroES-like superfamily
179	307	Gene3D	G3DSA:3.40.50.720	-
194	325	Pfam	PF00107	Zinc-binding dehydrogenase
194	325	InterPro	IPR013149	Alcohol dehydrogenase-like, C-terminal
5	365	CDD	cd08285	NADP_ADH
14	359	SMART	SM00829	PKS_ER_names_mod
14	359	InterPro	IPR020843	Polyketide synthase, enoylreductase domain
24	351	Gene3D	G3DSA:3.90.180.10	-
61	75	ProSitePatterns	PS00059	Zinc-containing alcohol dehydrogenases signature.
61	75	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...

Legend High Medium Low

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 PA2119	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				0.833
2				0.21

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.

72 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`
BO3	1E3J	O96496	61.8 Da LogP -2.05 TPSA 60.7	✓ Ro5	✓ Clean	`B(O)(O)O`
CAC	1Y9A	P35630	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
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
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`
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`
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
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`
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`
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`
ZINC25392302	0.619	257.3 Da LogP 1.35 TPSA 39.6	✓ Ro5	✓ Clean	`OCCN1CCN(c2ccc3ccccc3n2)CC1`
ZINC97370724	0.614	326.4 Da LogP 2.51 TPSA 58.0	✓ Ro5	✓ Clean	`Cc1cc(C)nc(N2CCN(c3ccnc(C(C)(C)C)n3)CC2)n1`
ZINC91620052	0.612	297.4 Da LogP 2.41 TPSA 45.2	✓ Ro5	✓ Clean	`c1ccc2c(N3CCN(c4ccncn4)CC3)nsc2c1`
ZINC110380175	0.609	310.4 Da LogP 2.09 TPSA 58.0	✓ Ro5	✓ Clean	`Cc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)nc(C)n1`
ZINC72273302	0.609	330.4 Da LogP 3.70 TPSA 45.4	✓ Ro5	✓ Clean	`c1ccc2nc(N3CCN(c4nc5ccccc5o4)CC3)ccc2c1`
ZINC2298104769	0.608	360.4 Da LogP 3.04 TPSA 63.2	✓ Ro5	✓ Clean	`Cc1nccn1-c1cccc(N2CCN(c3nc4ccccc4o3)CC2)n1`
ZINC12972462	0.604	281.3 Da LogP 1.94 TPSA 58.3	✓ Ro5	✓ Clean	`c1ccc2oc(N3CCN(c4cnccn4)CC3)nc2c1`
ZINC1889014784	0.600	347.4 Da LogP 3.57 TPSA 45.2	✓ Ro5	✓ Clean	`c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1`
ZINC2298094969	0.600	346.4 Da LogP 2.74 TPSA 63.2	✓ Ro5	✓ Clean	`c1cc(N2CCN(c3nc4ccccc4o3)CC2)nc(-n2cccn2)c1`
ZINC25249605	0.600	281.3 Da LogP 1.94 TPSA 58.3	✓ Ro5	✓ Clean	`c1cnc(N2CCN(c3nc4ccccc4o3)CC2)nc1`
ZINC72446816	0.600	356.5 Da LogP -0.76 TPSA 82.1	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)N1CCN(c2ccnc(N3CCOCC3)n2)CC1`
ZINC1424657	0.596	337.4 Da LogP 2.56 TPSA 58.8	✓ Ro5	✓ Clean	`O=C(COc1ccccc1)N1CCN(c2nc3ccccc3o2)CC1`
ZINC110126527	0.596	285.4 Da LogP -0.07 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)c1nccc(N2CCN(S(N)(=O)=O)CC2)n1`
ZINC12782540	0.596	247.3 Da LogP 0.94 TPSA 52.7	✓ Ro5	✓ Clean	`OCCN1CCN(c2nc3ccccc3o2)CC1`
ZINC24339980	0.596	258.3 Da LogP 0.74 TPSA 52.5	✓ Ro5	✓ Clean	`OCCN1CCN(c2ncnc3ccccc23)CC1`
ZINC5675062	0.595	227.3 Da LogP 1.99 TPSA 19.4	✓ Ro5	✓ Clean	`CN1CCN(c2nccc3ccccc23)CC1`
ZINC1292880	0.591	290.4 Da LogP 2.96 TPSA 32.3	✓ Ro5	✓ Clean	`c1ccc(N2CCN(c3ncnc4ccccc34)CC2)cc1`
ZINC32540774	0.591	292.3 Da LogP 1.75 TPSA 58.0	✓ Ro5	✓ Clean	`c1cnc(N2CCN(c3ncnc4ccccc34)CC2)nc1`
ZINC1888897986	0.587	297.4 Da LogP 2.41 TPSA 45.2	✓ Ro5	✓ Clean	`c1cnc(N2CCN(c3nsc4ccccc34)CC2)nc1`
ZINC331450	0.585	212.3 Da LogP 3.23 TPSA 16.1	✓ Ro5	✓ Clean	`c1ccc2c(N3CCCCC3)nccc2c1`
ZINC1875275874	0.585	340.5 Da LogP 3.07 TPSA 52.5	✓ Ro5	✓ Clean	`C[C@@H](O)c1cccc(N2CCN(c3nsc4ccccc34)CC2)n1`
ZINC1875275875	0.585	340.5 Da LogP 3.07 TPSA 52.5	✓ Ro5	✓ Clean	`C[C@H](O)c1cccc(N2CCN(c3nsc4ccccc34)CC2)n1`
ZINC1889098635	0.585	367.5 Da LogP 2.63 TPSA 61.3	✓ Ro5	✓ Clean	`Cc1cc(N2CCN(c3ccnc(C(C)C)n3)CC2)nc(N2CCCC2)n1`
ZINC1889098639	0.585	367.5 Da LogP 2.63 TPSA 61.3	✓ Ro5	✓ Clean	`Cc1cc(N2CCCC2)nc(N2CCN(c3ccnc(C(C)C)n3)CC2)n1`
ZINC2298105394	0.585	371.4 Da LogP 2.85 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1nccn1-c1cccc(N2CCN(c3ncnc4ccccc34)CC2)n1`
ZINC1888908407	0.583	355.4 Da LogP 1.05 TPSA 70.5	✓ Ro5	✓ Clean	`Cc1cc(N2CCN(c3nccc(N4CCOCC4)n3)CC2)nc(C)n1`
ZINC1888908420	0.583	355.4 Da LogP 1.05 TPSA 70.5	✓ Ro5	✓ Clean	`Cc1cc(N2CCN(c3ccnc(N4CCOCC4)n3)CC2)nc(C)n1`
ZINC32511671	0.583	292.3 Da LogP 1.75 TPSA 58.0	✓ Ro5	✓ Clean	`c1ccc2c(N3CCN(c4cnccn4)CC3)ncnc2c1`
ZINC12893805	0.581	303.4 Da LogP 3.56 TPSA 19.4	✓ Ro5	✓ Clean	`c1ccc(CN2CCN(c3ccc4ccccc4n3)CC2)cc1`
ZINC301072793	0.581	291.4 Da LogP 2.35 TPSA 45.2	✓ Ro5	✓ Clean	`c1ccc2nc(N3CCN(c4cnccn4)CC3)ccc2c1`
ZINC32803875	0.581	356.4 Da LogP 3.29 TPSA 58.0	✓ Ro5	✓ Clean	`c1ccc2c(N3CCCN(c4ncnc5ccccc45)CC3)ncnc2c1`
ZINC2086889388	0.580	310.4 Da LogP 3.33 TPSA 32.3	✓ Ro5	✓ Clean	`Cc1cccc(N2CCN(c3nsc4ccccc34)CC2)n1`

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.