Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA0871
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: phhB PA0871
Status: annotated
Amino acids: 118
Structure source: AlphaFold

EC

4.2.1.96

GO

GO:0008124 Catalysis of the reaction: (6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin = (6R)-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydro-6H-pterin + H2O. GO:0006729 The chemical reactions and pathways resulting in the formation of tetrahydrobiopterin, the reduced form of biopterin (2-amino-4-hydroxy-6-(1,2-dihydroxypropyl)-pteridine). It functions as a hydroxylation coenzyme, e.g. in the conversion of phenylalanine to tyrosine.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 33.696
Human E-value: 8.51e-07
Gut microbiome off-target: hit
Essential (DEG): Y
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 0.736

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MTALTQAHCEACRADAPHVSDEELPVLLRQIPDWNIEVRDGIMQLEKVYLFKNFKHALAFTNAVGEISEAEGHHPGLLTEWGKVTVTWWSHSIKGLHRNDFIMAARTDEVAKTAEGRK

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Enzyme Commission (EC)

1

4.2.1.96

Gene Ontology (GO)

2

GO:0008124 Catalysis of the reaction: (6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin = (6R)-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydro-6H-pterin + H2O.
GO:0006729 The chemical reactions and pathways resulting in the formation of tetrahydrobiopterin, the reduced form of biopterin (2-amino-4-hydroxy-6-(1,2-dihydroxypropyl)-pteridine). It functions as a hydroxylation coenzyme, e.g. in the conversion of phenylalanine to tyrosine.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
33	110	CDD	cd00913	PCD_DCoH_subfamily_a
16	112	SUPERFAMILY	SSF55248	PCD-like
16	112	InterPro	IPR036428	Pterin 4 alpha carbinolamine dehydratase superfamily
19	109	Pfam	PF01329	Pterin 4 alpha carbinolamine dehydratase
19	109	InterPro	IPR001533	Pterin 4 alpha carbinolamine dehydratase
16	111	Hamap	MF_00434	Putative pterin-4-alpha-carbinolamine dehydratase.
16	111	InterPro	IPR001533	Pterin 4 alpha carbinolamine dehydratase
1	116	PANTHER	PTHR42805	PTERIN-4-ALPHA-CARBINOLAMINE DEHYDRATASE-RELATED
18	117	Gene3D	G3DSA:3.30.1360.20	Transcriptional coactivator/pterin dehydratase
18	117	InterPro	IPR036428	Pterin 4 alpha carbinolamine dehydratase superfamily

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 PA0871	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				0.736

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.

6 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
HBI	1DCP	P61459	239.2 Da LogP -1.41 TPSA 136.6	✓ Ro5	✓ Clean	`C[C@@H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)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
ZINC18181336	1.000	239.2 Da LogP -1.41 TPSA 136.6	✓ Ro5	✓ Clean	`C[C@H](O)[C@H](O)C1=Nc2c(nc(N)[nH]c2=O)NC1`
ZINC95617488	1.000	239.2 Da LogP -1.41 TPSA 136.6	✓ Ro5	✓ Clean	`C[C@@H](O)[C@@H](O)C1=Nc2c(nc(N)[nH]c2=O)NC1`
ZINC3869856	0.744	255.2 Da LogP -2.44 TPSA 156.8	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N=C([C@@H](O)[C@H](O)CO)CN2`
ZINC4096578	0.744	255.2 Da LogP -2.44 TPSA 156.8	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@H](O)CO)CN2`
ZINC103562712	0.553	237.2 Da LogP 0.20 TPSA 136.6	✓ Ro5	✓ Clean	`C/C(O)=C(/O)C1=Nc2c(nc(N)[nH]c2=O)NC1`

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.

PA0871