Protein profile

PA4097

alcohol dehydrogenase

Genome: NC_002516.2

Gene: PA4097 Structure source: AlphaFold UniProt Q9HWT1

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Amino acids 352

Annotations 3

Features 19

PDB binders 7

Druggability 0.691

Overview

Basic information about this protein and its source genome.

Accession: PA4097
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4097
Status: annotated
Amino acids: 352
Structure source: AlphaFold

GO:0008868 Catalysis of the reaction: galactitol-1-phosphate + NAD+ = D-tagatose 6-phosphate + NADH + H+. 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 (%): 36.782
Human E-value: 3.39e-08
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 0.691

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MKALRWHAARDLRLSELERQAPRPGEVELEVAYCGICGSDLHEYQSGPHSIPQAEAHPLSGCRAPLTLGHEFCGVVAALGPGVEGPRIGDRVAVEPEYRCGECRYCREGRYNLCESMGFIGLMGDGGFAERARVPAYMLHRLPDAVGFRQAAVLEPAAVALHALRRSSLAPGQRCAVFGLGPIGLLLVMLARLRGIEDIAAVDVSPERLALAGEFGASRALDARDGDTAARLREGGALDCAFEAAGSQASLDAALASLRKGGELVLVSLMGEVRLDAFDLVNRELRLLGSVGYRDAYPELIALLADGRLDLARAVTRSVPLEQAVEHGFEALLRDKSQLKVLVNPNPALADA

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0008868 Catalysis of the reaction: galactitol-1-phosphate + NAD+ = D-tagatose 6-phosphate + NADH + H+.
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.

19 records

Show feature table

Start	End	DB	Term	Name
175	193	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	343	CDD	cd08233	butanediol_DH_like
69	83	ProSitePatterns	PS00059	Zinc-containing alcohol dehydrogenases signature.
69	83	InterPro	IPR002328	Alcohol dehydrogenase, zinc-type, conserved site
194	352	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
7	343	SMART	SM00829	PKS_ER_names_mod
7	343	InterPro	IPR020843	Polyketide synthase, enoylreductase domain
1	174	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
24	140	Pfam	PF08240	Alcohol dehydrogenase GroES-like domain
24	140	InterPro	IPR013154	Alcohol dehydrogenase-like, N-terminal
3	346	PANTHER	PTHR43161	SORBITOL DEHYDROGENASE
1	179	SUPERFAMILY	SSF50129	GroES-like
1	179	InterPro	IPR011032	GroES-like superfamily
10	330	Gene3D	G3DSA:3.90.180.10	-
182	305	Pfam	PF00107	Zinc-binding dehydrogenase
182	305	InterPro	IPR013149	Alcohol dehydrogenase-like, C-terminal
147	310	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
147	310	InterPro	IPR036291	NAD(P)-binding domain superfamily
159	291	Gene3D	G3DSA:3.40.50.720	-

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 PA4097	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				0.691

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`
BMD	3PII	P42328	87.1 Da LogP 0.27 TPSA 43.1	✓ Ro5	✓ Clean	`CCCC(=O)N`
BO3	1E3J	O96496	61.8 Da LogP -2.05 TPSA 60.7	✓ Ro5	✓ Clean	`B(O)(O)O`
ETF	1RJW	P42328	100.0 Da LogP 0.54 TPSA 20.2	✓ Ro5	✓ Clean	`C(C(F)(F)F)O`
FU2	3S2F	Q46UZ9	96.1 Da LogP 1.09 TPSA 30.2	✓ Ro5	✓ Clean	`c1cc(oc1)C=O`
FXY	1U3W	P00326	157.3 Da LogP 2.09 TPSA 29.1	✓ Ro5	✓ Clean	`CCCCCC[C@@H](C)NC=O`
ISP	3S2F	Q46UZ9	140.1 Da LogP 0.50 TPSA 66.8	✓ Ro5	✓ Clean	`CC(C)OP(=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).

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`
CHEMBL48122	P00326	6.39	157.3 Da LogP 2.09 TPSA 29.1	✓ Ro5	✓ Clean	`CCCCCCC(C)NC=O`
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
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
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`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
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`
ZINC174731741	0.696	295.3 Da LogP 2.25 TPSA 58.3	✓ Ro5	✓ Clean	`Cc1nccc(N2CCN(c3nc4ccccc4o3)CC2)n1`
ZINC115086873	0.688	209.2 Da LogP -1.08 TPSA 83.2	✓ Ro5	✓ Clean	`NOCCOCCOCCOCCO`
ZINC137432264	0.688	457.6 Da LogP -0.91 TPSA 129.3	1 viol.	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC146143823	0.688	237.3 Da LogP -1.00 TPSA 83.2	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCO`
ZINC1542984442	0.688	413.5 Da LogP -0.93 TPSA 120.1	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1565503710	0.688	254.3 Da LogP -0.03 TPSA 57.2	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCS`
ZINC1580161	0.688	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	0.688	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	0.688	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1857792028	0.688	430.6 Da LogP 0.04 TPSA 94.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC1857792057	0.688	474.6 Da LogP 0.06 TPSA 103.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC1888901012	0.688	311.4 Da LogP 2.72 TPSA 45.2	✓ Ro5	✓ Clean	`Cc1nccc(N2CCN(c3nsc4ccccc34)CC2)n1`
ZINC230494776	0.688	325.4 Da LogP -0.96 TPSA 101.6	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	0.688	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC38917157	0.688	210.3 Da LogP -0.04 TPSA 47.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCS`
ZINC44076059	0.688	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	0.688	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5650743	0.688	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5997860	0.688	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6403917	0.688	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC77271182	0.688	281.3 Da LogP -0.98 TPSA 92.4	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCO`
ZINC83253921	0.688	369.5 Da LogP -0.95 TPSA 110.9	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC90741446	0.688	386.5 Da LogP 0.02 TPSA 84.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC90741447	0.688	298.4 Da LogP -0.01 TPSA 66.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCS`
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`
ZINC144169243	0.647	281.3 Da LogP -1.37 TPSA 89.4	✓ Ro5	✓ Clean	`OCCOCCOCCNCCOCCOCCO`
ZINC1888910706	0.647	337.5 Da LogP 3.29 TPSA 45.2	✓ Ro5	✓ Clean	`c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1`
ZINC205758716	0.647	457.6 Da LogP -1.31 TPSA 126.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCNCCOCCOCCOCCOCCO`
ZINC575441396	0.647	369.5 Da LogP -1.34 TPSA 107.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCNCCOCCOCCOCCO`
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`
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`
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`
ZINC72442038	0.625	354.5 Da LogP 0.40 TPSA 72.9	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)N1CCN(c2ccnc(N3CCCCC3)n2)CC1`

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.