Protein profile

PA1986

coenzyme PQQ synthesis protein B

Genome: NC_002516.2

Gene: pqqB PA1986 Structure source: AlphaFold UniProt Q9I2C3

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Amino acids 304

Annotations 1

Features 12

PDB binders 2

Druggability 0.32

Overview

Basic information about this protein and its source genome.

Accession: PA1986
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: pqqB PA1986
Status: annotated
Amino acids: 304
Structure source: AlphaFold

GO:0018189 The chemical reactions and pathways resulting in the formation of the cofactor pyrroloquinoline quinone (PQQ); it is synthesized from a small peptide containing tyrosine and glutamic acid; these amino acids in the peptide are multiply cross-linked and the rest of the peptide is removed.

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 0.32

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)

GO:0018189 The chemical reactions and pathways resulting in the formation of the cofactor pyrroloquinoline quinone (PQQ); it is synthesized from a small peptide containing tyrosine and glutamic acid; these amino acids in the peptide are multiply cross-linked and the rest of the peptide is removed.

Sequence Features

Domain/signature hits from InterPro and related databases.

12 records

Show feature table

Start	End	DB	Term	Name
50	271	Pfam	PF12706	Beta-lactamase superfamily domain
50	271	InterPro	IPR001279	Metallo-beta-lactamase
1	304	Gene3D	G3DSA:3.60.15.10	-
1	304	InterPro	IPR036866	Ribonuclease Z/Hydroxyacylglutathione hydrolase-like
1	304	SUPERFAMILY	SSF56281	Metallo-hydrolase/oxidoreductase
1	222	CDD	cd16274	PQQB-like_MBL-fold
1	222	InterPro	IPR011842	Coenzyme PQQ biosynthesis protein B
1	304	Hamap	MF_00653	Coenzyme PQQ synthesis protein B [pqqB].
1	304	InterPro	IPR011842	Coenzyme PQQ biosynthesis protein B
2	303	PANTHER	PTHR42663	HYDROLASE C777.06C-RELATED-RELATED
2	304	NCBIfam	TIGR02108	pyrroloquinoline quinone biosynthesis protein PqqB
2	304	InterPro	IPR011842	Coenzyme PQQ biosynthesis protein B

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 PA1986	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				0.32

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.

38 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
HKS	6E13	Q88QV5	316.3 Da LogP -0.44 TPSA 167.1	1 viol.	Alert	`c1c(cc(c(c1O)O)SC[C@H](C(=O)O)N)C[C@@H](C(=O)O)N`
MLT	4Z5Z	Q88QV5	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=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
ZINC71773889	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@H](O)C(=O)O`
ZINC71773890	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC71773891	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC6091244	0.595	217.2 Da LogP 0.62 TPSA 83.5	✓ Ro5	✓ Clean	`N[C@@H](Cc1cc(F)c(O)c(F)c1)C(=O)O`
ZINC6091245	0.595	217.2 Da LogP 0.62 TPSA 83.5	✓ Ro5	✓ Clean	`N[C@H](Cc1cc(F)c(O)c(F)c1)C(=O)O`
ZINC79036542	0.568	211.2 Da LogP -0.49 TPSA 135.6	✓ Ro5	✓ Clean	`Nc1cc(C[C@H](N)C(=O)O)cc(N)c1O`
ZINC1746050	0.553	250.1 Da LogP 1.65 TPSA 83.5	✓ Ro5	✓ Clean	`N[C@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O`
ZINC3861723	0.553	433.0 Da LogP 1.56 TPSA 83.5	✓ Ro5	✓ Clean	`N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O`
ZINC3875424	0.553	433.0 Da LogP 1.56 TPSA 83.5	✓ Ro5	✓ Clean	`N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)O`
ZINC57299	0.553	339.0 Da LogP 1.87 TPSA 83.5	✓ Ro5	✓ Clean	`N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O`
ZINC57300	0.553	339.0 Da LogP 1.87 TPSA 83.5	✓ Ro5	✓ Clean	`N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O`
ZINC901726	0.553	250.1 Da LogP 1.65 TPSA 83.5	✓ Ro5	✓ Clean	`N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O`
ZINC2015200	0.550	227.2 Da LogP 0.06 TPSA 113.0	✓ Ro5	✓ Clean	`COc1c(O)cc(C[C@H](N)C(=O)O)cc1O`
ZINC1577651	0.526	234.2 Da LogP -0.66 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O`
ZINC1577652	0.526	234.2 Da LogP -0.66 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O`
ZINC1577653	0.526	234.2 Da LogP -0.66 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O`
ZINC2382058	0.526	219.2 Da LogP 1.06 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O`
ZINC2585943	0.526	219.2 Da LogP 1.06 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](Cc1cc(F)c(F)c(F)c1)C(=O)O`
ZINC2570863	0.523	270.3 Da LogP 0.85 TPSA 112.6	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(O)c(SC[C@H](N)C(=O)O)c1`
ZINC113771	0.500	201.2 Da LogP 0.92 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H](Cc1cc(F)cc(F)c1)C(=O)O`
ZINC113775	0.500	201.2 Da LogP 0.92 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](Cc1cc(F)cc(F)c1)C(=O)O`
ZINC12428290	0.500	271.2 Da LogP 0.16 TPSA 169.8	✓ Ro5	✓ Clean	`N[C@@H](Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c…`
ZINC12428291	0.500	271.2 Da LogP 0.16 TPSA 169.8	✓ Ro5	✓ Clean	`N[C@H](Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1…`
ZINC139322495	0.500	225.2 Da LogP 0.66 TPSA 92.8	✓ Ro5	✓ Clean	`COc1c(C)cc(C[C@H](N)C(=O)O)cc1O`
ZINC1713868	0.500	321.1 Da LogP 1.26 TPSA 83.6	✓ Ro5	✓ Clean	`Cc1cc(C[C@H](N)C(=O)O)cc(I)c1O`
ZINC17353379	0.500	321.1 Da LogP 1.26 TPSA 83.6	✓ Ro5	✓ Clean	`Cc1cc(C[C@@H](N)C(=O)O)cc(I)c1O`
ZINC2512061	0.500	360.4 Da LogP 0.67 TPSA 167.1	1 viol.	✓ Clean	`N[C@@H](Cc1ccc(O)c(-c2cc(C[C@H](N)C(=O)O)ccc2O)…`
ZINC32223593	0.500	234.1 Da LogP 1.95 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](Cc1cc(Cl)cc(Cl)c1)C(=O)O`
ZINC44283977	0.500	323.0 Da LogP 2.17 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H](Cc1cc(Br)cc(Br)c1)C(=O)O`
ZINC44283979	0.500	323.0 Da LogP 2.17 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](Cc1cc(Br)cc(Br)c1)C(=O)O`
ZINC59761244	0.500	417.0 Da LogP 1.85 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H](Cc1cc(I)cc(I)c1)C(=O)O`
ZINC6091327	0.500	234.1 Da LogP 1.95 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H](Cc1cc(Cl)cc(Cl)c1)C(=O)O`
ZINC6091882	0.500	360.4 Da LogP 0.67 TPSA 167.1	1 viol.	✓ Clean	`N[C@@H](Cc1ccc(O)c(-c2cc(C[C@@H](N)C(=O)O)ccc2O…`
ZINC6091894	0.500	360.4 Da LogP 0.67 TPSA 167.1	1 viol.	✓ Clean	`N[C@H](Cc1ccc(O)c(-c2cc(C[C@@H](N)C(=O)O)ccc2O)…`
ZINC96029416	0.500	235.6 Da LogP 1.57 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H](Cc1cc(F)c(Cl)c(F)c1)C(=O)O`
ZINC96029417	0.500	235.6 Da LogP 1.57 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](Cc1cc(F)c(Cl)c(F)c1)C(=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.