Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA3389
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3389
Status: annotated
Amino acids: 137
Structure source: AlphaFold

GO

GO:0051213 Catalysis of the incorporation of both atoms of molecular oxygen (O2) into the substrate. GO:0046872 Binding to a metal ion. GO:0004493 Catalysis of the reaction: (R)-methylmalonyl-CoA = (S)-methylmalonyl-CoA. GO:0046491 The chemical reactions and pathways involving L-methylmalonyl-CoA, the L-enantiomer of 2-carboxypropanoyl-CoA. S-methylmalonyl-CoA is an intermediate in the beta oxidation of odd-numbered fatty acids in animals.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Unknown

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 0.979

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

4

GO:0051213 Catalysis of the incorporation of both atoms of molecular oxygen (O2) into the substrate.
GO:0046872 Binding to a metal ion.
GO:0004493 Catalysis of the reaction: (R)-methylmalonyl-CoA = (S)-methylmalonyl-CoA.
GO:0046491 The chemical reactions and pathways involving L-methylmalonyl-CoA, the L-enantiomer of 2-carboxypropanoyl-CoA. S-methylmalonyl-CoA is an intermediate in the beta oxidation of odd-numbered fatty acids in animals.

Sequence Features

Domain/signature hits from InterPro and related databases.

11 records

Show feature table

Start	End	DB	Term	Name
2	131	FunFam	G3DSA:3.10.180.10:FF:000050	Probable ring-cleaving dioxygenase
13	128	ProSiteProfiles	PS51819	Vicinal oxygen chelate (VOC) domain profile.
13	128	InterPro	IPR037523	Vicinal oxygen chelate (VOC) domain
12	130	SUPERFAMILY	SSF54593	Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
12	130	InterPro	IPR029068	Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
4	130	PANTHER	PTHR43048	METHYLMALONYL-COA EPIMERASE
16	123	CDD	cd06587	VOC
2	131	Gene3D	G3DSA:3.10.180.10	-
2	131	InterPro	IPR029068	Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
13	124	Pfam	PF00903	Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily
13	124	InterPro	IPR004360	Glyoxalase/fosfomycin resistance/dioxygenase domain

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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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 PA3389	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				0.979
1				0.215

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.

8 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
A81	5WEW	W8UNW6	537.1 Da LogP 1.85 TPSA 172.1	1 viol.	✓ Clean	`C1=C(C=NC2=C(C(=O)NN21)Br)c3c(c(n[nH]3)C4=CN5C(…`
FCN	1LQP	Q9I4K6	138.1 Da LogP -0.09 TPSA 70.1	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O1)P(=O)(O)O`
NY2	6C3U	A0A0H3GM04	325.1 Da LogP 1.08 TPSA 122.0	✓ Ro5	✓ Clean	`c1c(c(n[nH]1)C2=CN3C(=C(C(=O)N3)Br)N=C2)[N+](=O…`
PPF	1NKI	Q9I4K6	126.0 Da LogP -0.16 TPSA 94.8	✓ Ro5	✓ Clean	`C(=O)(O)P(=O)(O)O`
TL	1LQO	Q9I4K6	204.4 Da LogP -0.38 TPSA 0.0	✓ Ro5	✓ Clean	`[Tl+]`

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
ZINC4343613	1.000	325.1 Da LogP 1.08 TPSA 122.0	✓ Ro5	✓ Clean	`O=c1[nH]n2cc(-c3n[nH]cc3[N+](=O)[O-])cnc2c1Br`
ZINC33355141	0.519	335.2 Da LogP 0.12 TPSA 193.7	1 viol.	✓ Clean	`O=[N+]([O-])c1c(-c2cnn([N+](=O)[O-])c2)n[nH]c1-…`
ZINC4343609	0.508	435.3 Da LogP 1.13 TPSA 206.8	1 viol.	✓ Clean	`O=C(O)c1cc2ncc(-c3n[nH]c(-c4cnc5cc(C(=O)O)nn5c4…`

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.

PA3389