Protein profile

PA4100

dehydrogenase

Genome: NC_002516.2

Gene: PA4100 Structure source: AlphaFold UniProt Q9HWS8

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Amino acids 559

Annotations 2

Features 24

PDB binders 7

Druggability 0.671

Overview

Basic information about this protein and its source genome.

Accession: PA4100
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4100
Status: annotated
Amino acids: 559
Structure source: AlphaFold

GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2. GO:0016614 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group act as a hydrogen or electron donor and reduces a hydrogen or electron acceptor.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 44.167
Human E-value: 1.48e-27
Gut microbiome off-target: hit
Essential (DEG): N
Localization: CytoplasmicMembrane

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 0.671

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MTSTARRSFDYIVVGAGSAGCVLANRLSADPAVSVCLVEAGPSDRTPLPAAYIRTPAGIIRLIANPKWNWMHRFAAQPGTANQPIACPRGKVWGGSSAINGMIYIRGDRHDYDRWASLGNRGWSYDELLPYFRRSEHFEPGESPWHGRGGELNVAAQRSPGPINQVFFQAAEEMGWPYNADFNGERQEGIGPFHVTQVNGERCSAARAFLHPALARPNLTVLSSALTLRVLLEGTRATGVEISQAGAVVQLQARREVILSAGSINSPQLLLLSGIGPAAELARHGIVQRHELPGVGENLQDHQDIVLMYRTEAKLGYGLGFSPKGWLPLLRSPWQYLFGRRGALTSNTVESGGFLRLDPQAETPELGLIVAPALKNQPQRLVPFGHGVSLHVAVMHPQSRGRVRLNSPDPHDRPLIEANFLSHPADLDTLVQGFQLVRKLAASRSFARHLKGELVPGPQVSSRGQIEAWIRANLGTVFHPVGTCKMGHDQLAVVDDQLRVHGLQGLRVADASIMPTLITGNTNAPAIMIGEKAADLILGKPAPHAPPARQPAVQALAGA

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2.
GO:0016614 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group act as a hydrogen or electron donor and reduces a hydrogen or electron acceptor.

Sequence Features

Domain/signature hits from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
1	12	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
9	535	Gene3D	G3DSA:3.50.50.60	-
9	535	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
13	24	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
6	541	PANTHER	PTHR11552	GLUCOSE-METHANOL-CHOLINE GMC OXIDOREDUCTASE
6	541	InterPro	IPR012132	Glucose-methanol-choline oxidoreductase
1	29	Phobius	SIGNAL_PEPTIDE	Signal peptide region
25	29	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
30	559	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
9	302	Pfam	PF00732	GMC oxidoreductase
9	302	InterPro	IPR000172	Glucose-methanol-choline oxidoreductase, N-terminal
157	477	Gene3D	G3DSA:3.30.410.40	-
298	483	SUPERFAMILY	SSF54373	FAD-linked reductases, C-terminal domain
90	113	ProSitePatterns	PS00623	GMC oxidoreductases signature 1.
90	113	InterPro	IPR000172	Glucose-methanol-choline oxidoreductase, N-terminal
1	21	ProSiteProfiles	PS51257	Prokaryotic membrane lipoprotein lipid attachment site profile.
1	545	PIRSF	PIRSF000137	Alcohol_oxidase
1	545	InterPro	IPR012132	Glucose-methanol-choline oxidoreductase
262	276	ProSitePatterns	PS00624	GMC oxidoreductases signature 2.
262	276	InterPro	IPR000172	Glucose-methanol-choline oxidoreductase, N-terminal
6	541	SUPERFAMILY	SSF51905	FAD/NAD(P)-binding domain
6	541	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
397	533	Pfam	PF05199	GMC oxidoreductase
397	533	InterPro	IPR007867	Glucose-methanol-choline oxidoreductase, C-terminal

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 PA4100	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				0.671
4				0.274

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.

57 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
ANN	5OC1	O94219	152.1 Da LogP 1.39 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(cc1)C(=O)O`
BET	4MJW	Q7X2H8	118.2 Da LogP -0.22 TPSA 37.3	✓ Ro5	✓ Clean	`C[N+](C)(C)CC(=O)O`
FAO	2JBV	Q7X2H8	789.6 Da LogP -2.56 TPSA 355.8	3 viol.	✓ Clean	`Cc1cc2c(cc1C)[N@@]([C@@H]3[C@H](N2)C(=O)NC(=O)N…`
FDA	4YNT	B8MX95	787.6 Da LogP -1.75 TPSA 363.3	3 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C…`
PLM	5NCC	A0A248QE08	256.4 Da LogP 5.55 TPSA 37.3	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)O`
PXM	4HA6	Q5NT46	168.2 Da LogP 0.05 TPSA 79.4	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)CO)CN)O`
STE	6ZH7	A0A248QE08	284.5 Da LogP 6.33 TPSA 37.3	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=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
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`
ZINC1628119	1.000	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
ZINC11802360	0.870	244.2 Da LogP 3.19 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(Oc2ccc(C(=O)O)cc2)cc1`
ZINC1514433	0.870	228.2 Da LogP 3.06 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(C(=O)O)cc2)cc1`
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`
ZINC3160730	0.810	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCC(=O)O`
ZINC4582907	0.810	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCC(=O)O`
ZINC4727003	0.810	312.4 Da LogP 4.69 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCC(=O)CCCCCCCC(=O)O`
ZINC86037074	0.810	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CCCC(=O)O`
ZINC2378801	0.800	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCC(=O)O`
ZINC1556261	0.769	242.3 Da LogP 2.98 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(Cc2ccc(C(=O)O)cc2)cc1`
ZINC39238945	0.769	272.3 Da LogP 2.61 TPSA 72.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1`
ZINC9195331	0.769	270.3 Da LogP 3.72 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(C(C)(C)c2ccc(C(=O)O)cc2)cc1`
ZINC2113934081	0.762	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCCCC(=O)O`
ZINC2243668	0.762	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCC(=O)O`
ZINC2378799	0.762	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCC(=O)O`
ZINC33820423	0.762	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCC(=O)O`
ZINC1675842	0.741	292.3 Da LogP 2.23 TPSA 80.7	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC2387442	0.739	246.4 Da LogP 4.34 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCSCCCCC(=O)O`
ZINC31778284	0.739	310.4 Da LogP 4.47 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)/C=C\C(=O)CCCCCCCC(=O)O`
ZINC5540108	0.739	310.4 Da LogP 4.47 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)/C=C/C(=O)CCCCCCCC(=O)O`
ZINC64633397	0.739	226.4 Da LogP 4.55 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC(=O)O`
ZINC128920	0.731	202.2 Da LogP 2.55 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc2cc(C(=O)O)ccc2c1`
ZINC1566855	0.727	270.3 Da LogP 2.77 TPSA 52.6	✓ Ro5	Alert	`COc1ccc(C(=O)C(=O)c2ccc(OC)cc2)cc1`
ZINC59545317	0.727	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCC(=O)O`
ZINC59545320	0.727	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)CCC(=O)O`
ZINC59545336	0.727	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCC(=O)O`
ZINC397461	0.714	286.3 Da LogP 3.04 TPSA 87.7	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)Nc2ccc(C(=O)O)cc2)cc1`
ZINC100292624	0.708	344.4 Da LogP 2.63 TPSA 111.9	✓ Ro5	✓ Clean	`CCCCCCC(=O)[C@@H](O)[C@H](O)C(=O)CCCCCCCC(=O)O`
ZINC117423079	0.708	230.3 Da LogP 3.35 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCC[C@H](O)CCCCC(=O)O`
ZINC59200967	0.708	272.4 Da LogP 4.52 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCC[C@H](O)CCCCCCCC(=O)O`
ZINC85857782	0.708	286.5 Da LogP 4.91 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](O)CCCCCCC(=O)O`
ZINC85858219	0.708	272.4 Da LogP 4.52 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@H](O)CCCCC(=O)O`

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.