Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA4224
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: pchG IPC1295_31440 CAZ10_34280 PA4224
Status: annotated
Amino acids: 349
Structure source: AlphaFold

GO

GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
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 0.81

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

1

GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
7	119	Pfam	PF01408	Oxidoreductase family, NAD-binding Rossmann fold
7	119	InterPro	IPR000683	Gfo/Idh/MocA-like oxidoreductase, N-terminal
13	139	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
13	139	InterPro	IPR036291	NAD(P)-binding domain superfamily
189	210	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
2	128	Gene3D	G3DSA:3.40.50.720	-
2	332	NCBIfam	TIGR01761	thiazolinyl imide reductase
2	332	InterPro	IPR010091	Thiazolinyl imide reductase
170	188	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	349	PIRSF	PIRSF017494	Thiazolinyl_imide_reduct_YbtU
1	349	InterPro	IPR010091	Thiazolinyl imide reductase
148	169	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
129	284	Gene3D	G3DSA:3.30.360.10	Dihydrodipicolinate Reductase; domain 2
1	147	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
211	349	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.

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 PA4224	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
2				0.81
1				0.444

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.

12 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
6XR	5KVS	O54512	306.4 Da LogP 2.46 TPSA 82.8	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2nc(cs2)C3=N[C@@H](CS3)C(=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).

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
ZINC84428709	0.744	223.3 Da LogP 1.34 TPSA 69.9	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CSC(c2ccccc2O)=N1`
ZINC87530989	0.744	223.3 Da LogP 1.34 TPSA 69.9	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CSC(c2ccccc2O)=N1`
ZINC19735671	0.585	207.3 Da LogP 1.63 TPSA 49.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CSC(c2ccccc2)=N1`
ZINC19735672	0.585	207.3 Da LogP 1.63 TPSA 49.7	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CSC(c2ccccc2)=N1`
ZINC66105193	0.568	222.3 Da LogP 0.74 TPSA 75.7	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CSC(c2ccccc2O)=N1`
ZINC66105195	0.568	222.3 Da LogP 0.74 TPSA 75.7	✓ Ro5	✓ Clean	`NC(=O)[C@H]1CSC(c2ccccc2O)=N1`
ZINC100012493	0.543	224.2 Da LogP 0.73 TPSA 82.8	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CSC(c2ncccc2O)=N1`
ZINC3029765	0.533	213.3 Da LogP 1.69 TPSA 49.7	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CSC(c2cccs2)=N1`
ZINC3029766	0.533	213.3 Da LogP 1.69 TPSA 49.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CSC(c2cccs2)=N1`
ZINC19735675	0.523	208.2 Da LogP 1.03 TPSA 62.5	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CSC(c2ccncc2)=N1`
ZINC19735676	0.523	208.2 Da LogP 1.03 TPSA 62.5	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CSC(c2ccncc2)=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.

PA4224