Protein profile

PA4866

hypothetical protein

Genome: NC_002516.2

Gene: PA4866 pitA Structure source: Experimental + AlphaFold UniProt Q9HUU7

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Amino acids 172

Annotations 2

Features 10

PDB binders 4

Druggability 0.662

Overview

Basic information about this protein and its source genome.

Accession: PA4866
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4866 pitA
Status: annotated
Amino acids: 172
Structure source: Experimental + AlphaFold

2.3.1.-

GO:0016747 Catalysis of the transfer of an acyl group, other than amino-acyl, from one compound (donor) to another (acceptor).

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): Y
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 0.662

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSASIRDAGVADLPGILAIYNDAVGNTTAIWNETPVDLANRQAWFDTRARQGYPILVASDAAGEVLGYASYGDWRPFEGFRGTVEHSVYVRDDQRGKGLGVQLLQALIERARAQGLHVMVAAIESGNAASIGLHRRLGFEISGQMPQVGQKFGRWLDLTFMQLNLDPTRSAP

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 1 GO

Enzyme Commission (EC)

2.3.1.-

Gene Ontology (GO)

GO:0016747 Catalysis of the transfer of an acyl group, other than amino-acyl, from one compound (donor) to another (acceptor).

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
2	172	FunFam	G3DSA:3.40.630.30:FF:000026	Phosphinothricin acetyltransferase
4	169	PANTHER	PTHR43072	N-ACETYLTRANSFERASE
5	169	SUPERFAMILY	SSF55729	Acyl-CoA N-acyltransferases (Nat)
5	169	InterPro	IPR016181	Acyl-CoA N-acyltransferase
3	166	ProSiteProfiles	PS51186	Gcn5-related N-acetyltransferase (GNAT) domain profile.
3	166	InterPro	IPR000182	GNAT domain
17	139	Pfam	PF00583	Acetyltransferase (GNAT) family
17	139	InterPro	IPR000182	GNAT domain
55	120	CDD	cd04301	NAT_SF
1	172	Gene3D	G3DSA:3.40.630.30	-

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

2 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 1YVO	X-ray	1.90 Å	A,B	100.0% 1-172	PDBe RCSB PDBj File	Viewing
PDB 2BL1	X-ray	2.00 Å	A	100.0% 1-172	PDBe RCSB PDBj File	Loaded
AlphaFold PA4866	AlphaFold	—	—	full sequence	—	Loaded

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				0.662

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				19.93	0.847
2				9.09	0.487

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				0.674

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.

31 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
AZI	2J8M	42.0 Da LogP 0.87 TPSA 58.7	✓ Ro5	Alert	`[N-]=[N+]=[N-]`

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
BLJ	5WPH	Q88LK7	225.1 Da LogP -0.72 TPSA 100.6	✓ Ro5	✓ Clean	`C[As](=O)(CC[C@@H](C(=O)O)N)O`
FLC	4JXQ	Q92L60	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
PPQ	6M7G	Q88LK7	181.1 Da LogP -0.31 TPSA 100.6	✓ Ro5	✓ Clean	`C[P@](=O)(CC[C@@H](C(=O)O)N)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
ZINC1530428	0.600	323.3 Da LogP -1.30 TPSA 158.8	✓ Ro5	✓ Clean	`C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC[P@](C)(=…`
ZINC5882912	0.600	323.3 Da LogP -1.30 TPSA 158.8	✓ Ro5	✓ Clean	`C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](N)CC[P@](C)(=O…`
ZINC34275204	0.594	209.2 Da LogP 0.73 TPSA 89.6	✓ Ro5	✓ Clean	`CCO[P@](C)(=O)CC[C@H](N)C(=O)O`
ZINC34275205	0.594	209.2 Da LogP 0.73 TPSA 89.6	✓ Ro5	✓ Clean	`CCO[P@@](C)(=O)CC[C@H](N)C(=O)O`
ZINC34275206	0.594	209.2 Da LogP 0.73 TPSA 89.6	✓ Ro5	✓ Clean	`CCO[P@](C)(=O)CC[C@@H](N)C(=O)O`
ZINC34275207	0.594	209.2 Da LogP 0.73 TPSA 89.6	✓ Ro5	✓ Clean	`CCO[P@@](C)(=O)CC[C@@H](N)C(=O)O`
ZINC20112395	0.581	239.2 Da LogP -0.47 TPSA 137.9	✓ Ro5	✓ Clean	`N[C@H](CC[P@](=O)(O)CCC(=O)O)C(=O)O`
ZINC20112808	0.567	211.2 Da LogP -0.25 TPSA 120.9	✓ Ro5	✓ Clean	`N[C@H](CCCCP(=O)(O)O)C(=O)O`
ZINC2169486	0.567	211.2 Da LogP -0.25 TPSA 120.9	✓ Ro5	✓ Clean	`N[C@@H](CCCCP(=O)(O)O)C(=O)O`
ZINC1856281	0.548	225.2 Da LogP 0.14 TPSA 120.9	✓ Ro5	✓ Clean	`N[C@H](CCCCCP(=O)(O)O)C(=O)O`
ZINC2149821	0.548	239.2 Da LogP 0.53 TPSA 120.9	✓ Ro5	✓ Clean	`N[C@@H](CCCCCCP(=O)(O)O)C(=O)O`
ZINC2149823	0.548	239.2 Da LogP 0.53 TPSA 120.9	✓ Ro5	✓ Clean	`N[C@H](CCCCCCP(=O)(O)O)C(=O)O`
ZINC2516019	0.548	225.2 Da LogP 0.14 TPSA 120.9	✓ Ro5	✓ Clean	`N[C@@H](CCCCCP(=O)(O)O)C(=O)O`
ZINC12887775	0.528	295.3 Da LogP 0.81 TPSA 137.9	✓ Ro5	✓ Clean	`CC(C)C[C@H](C[P@@](=O)(O)CC[C@@H](N)C(=O)O)C(=O…`
ZINC4089897	0.528	295.3 Da LogP 0.81 TPSA 137.9	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C[P@](=O)(O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC4089900	0.528	295.3 Da LogP 0.81 TPSA 137.9	✓ Ro5	✓ Clean	`CC(C)C[C@H](C[P@](=O)(O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC56874837	0.515	223.2 Da LogP -0.13 TPSA 103.7	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CC[P@](C)(=O)O)C(=O)O`
ZINC59206975	0.515	223.2 Da LogP -0.13 TPSA 103.7	✓ Ro5	✓ Clean	`CC(=O)N[C@H](CC[P@](C)(=O)O)C(=O)O`
ZINC2138388	0.500	271.3 Da LogP 1.30 TPSA 100.6	✓ Ro5	✓ Clean	`N[C@@H](CC[P@@](=O)(O)CCc1ccccc1)C(=O)O`
ZINC2138391	0.500	271.3 Da LogP 1.30 TPSA 100.6	✓ Ro5	✓ Clean	`N[C@H](CC[P@@](=O)(O)CCc1ccccc1)C(=O)O`
ZINC2139781	0.500	269.2 Da LogP -0.41 TPSA 158.2	✓ Ro5	✓ Clean	`N[C@@H](CCCC[C@@H](C(=O)O)P(=O)(O)O)C(=O)O`
ZINC2139783	0.500	269.2 Da LogP -0.41 TPSA 158.2	✓ Ro5	✓ Clean	`N[C@@H](CCCC[C@H](C(=O)O)P(=O)(O)O)C(=O)O`
ZINC2139784	0.500	269.2 Da LogP -0.41 TPSA 158.2	✓ Ro5	✓ Clean	`N[C@H](CCCC[C@@H](C(=O)O)P(=O)(O)O)C(=O)O`
ZINC2139785	0.500	269.2 Da LogP -0.41 TPSA 158.2	✓ Ro5	✓ Clean	`N[C@H](CCCC[C@H](C(=O)O)P(=O)(O)O)C(=O)O`
ZINC3055005	0.500	204.2 Da LogP -0.63 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCC[C@H](N)C(=O)O)C(=O)O`
ZINC3055007	0.500	204.2 Da LogP -0.63 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC3055010	0.500	204.2 Da LogP -0.63 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCCC[C@@H](N)C(=O)O)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.