Protein profile

PA5546

hypothetical protein

Genome: NC_002516.2

Gene: PA5546 Structure source: AlphaFold UniProt Q9HT28

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Amino acids 394

Annotations 3

Features 12

PDB binders 6

Druggability 0.842

Overview

Basic information about this protein and its source genome.

Accession: PA5546
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA5546
Status: annotated
Amino acids: 394
Structure source: AlphaFold

GO:0008825 Catalysis of the reaction: S-adenosyl-L-methionine + phospholipid olefinic fatty acid = S-adenosyl-L-homocysteine + phospholipid cyclopropane fatty acid. GO:0008610 The chemical reactions and pathways resulting in the formation of lipids, compounds soluble in an organic solvent but not, or sparingly, in an aqueous solvent. GO:0032259 The process in which a methyl group is covalently attached to a molecule.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
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 0.842

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0008825 Catalysis of the reaction: S-adenosyl-L-methionine + phospholipid olefinic fatty acid = S-adenosyl-L-homocysteine + phospholipid cyclopropane fatty acid.
GO:0008610 The chemical reactions and pathways resulting in the formation of lipids, compounds soluble in an organic solvent but not, or sparingly, in an aqueous solvent.
GO:0032259 The process in which a methyl group is covalently attached to a molecule.

Sequence Features

Domain/signature hits from InterPro and related databases.

12 records

Show feature table

Start	End	DB	Term	Name
92	375	Gene3D	G3DSA:3.40.50.150	Vaccinia Virus protein VP39
92	375	InterPro	IPR029063	S-adenosyl-L-methionine-dependent methyltransferase superfamily
109	377	SUPERFAMILY	SSF53335	S-adenosyl-L-methionine-dependent methyltransferases
109	377	InterPro	IPR029063	S-adenosyl-L-methionine-dependent methyltransferase superfamily
121	360	SMART	SM00828	Methyltransferase in polyketide synthase (PKS) enzymes.
121	360	InterPro	IPR020803	Polyketide synthase, methyltransferase domain
36	384	PANTHER	PTHR43667	CYCLOPROPANE-FATTY-ACYL-PHOSPHOLIPID SYNTHASE
162	262	CDD	cd02440	AdoMet_MTases
98	372	Pfam	PF02353	Mycolic acid cyclopropane synthetase
1	394	PIRSF	PIRSF003085	CmaB
1	394	InterPro	IPR003333	Cyclopropane mycolic acid synthase
1	393	NCBIfam	NF040703	C17 cyclopropane fatty acid synthase CfaB

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 PA5546	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				0.842

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.

56 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
10A	1KPH	P9WPB7	326.6 Da LogP 7.34 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCC[N+](C)(C)CCCCCCCCCC`
16A	1KPG	P9WPB7	284.6 Da LogP 6.17 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCC[N+](C)(C)C`
1SH	4KRI	U5HK48	155.1 Da LogP -0.68 TPSA 78.8	✓ Ro5	✓ Clean	`CNCCOP(=O)(O)O`
F2W	6GKV	Q948P7	208.3 Da LogP 0.27 TPSA 22.9	✓ Ro5	✓ Clean	`C[NH+]1CCc2cc(c(cc2C1)OC)OC`
F2Z	6GKY	Q948P7	207.2 Da LogP 0.88 TPSA 47.6	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)CNC(=O)C2`
TEX	5GM2	A0A077K7L1	437.6 Da LogP 4.85 TPSA 68.4	✓ Ro5	Alert	`CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3c2c(ccc3[C@](…`

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
ZINC1673414	1.000	228.4 Da LogP 4.61 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)C`
ZINC1700269	1.000	200.4 Da LogP 3.83 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)C`
ZINC2383097	1.000	437.6 Da LogP 4.85 TPSA 68.4	✓ Ro5	Alert	`C=C[C@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H]…`
ZINC31333229	1.000	437.6 Da LogP 4.85 TPSA 68.4	✓ Ro5	Alert	`C=C[C@@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H…`
ZINC3873176	1.000	437.6 Da LogP 4.85 TPSA 68.4	✓ Ro5	Alert	`C=C[C@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H]…`
ZINC3873177	1.000	437.6 Da LogP 4.85 TPSA 68.4	✓ Ro5	Alert	`C=C[C@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@H](…`
ZINC3873178	1.000	437.6 Da LogP 4.85 TPSA 68.4	✓ Ro5	Alert	`C=C[C@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@H](…`
ZINC5208833	1.000	207.2 Da LogP 0.88 TPSA 47.6	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)CC(=O)NC2`
ZINC112977758	0.789	244.5 Da LogP 3.13 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCC[N+](C)(C)CCC[N+](C)(C)C`
ZINC104949681	0.787	453.6 Da LogP 3.82 TPSA 88.6	✓ Ro5	Alert	`C=C[C@](C)(CC[C@H](O)C(=C)C)c1ccc2c3c(c[nH]c13)…`
ZINC104949684	0.787	453.6 Da LogP 3.82 TPSA 88.6	✓ Ro5	Alert	`C=C[C@](C)(CC[C@H](O)C(=C)C)c1ccc2c3c(c[nH]c13)…`
ZINC104949689	0.787	453.6 Da LogP 3.82 TPSA 88.6	✓ Ro5	Alert	`C=C[C@](C)(CC[C@H](O)C(=C)C)c1ccc2c3c(c[nH]c13)…`
ZINC104949693	0.787	453.6 Da LogP 3.82 TPSA 88.6	✓ Ro5	Alert	`C=C[C@](C)(CC[C@H](O)C(=C)C)c1ccc2c3c(c[nH]c13)…`
ZINC1530808	0.733	202.4 Da LogP 1.96 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCC[N+](C)(C)C`
ZINC1532339	0.733	258.5 Da LogP 3.52 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C`
ZINC1730254	0.733	216.4 Da LogP 2.35 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCC[N+](C)(C)C`
ZINC1730255	0.733	230.4 Da LogP 2.74 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCCC[N+](C)(C)C`
ZINC1730256	0.733	244.5 Da LogP 3.13 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCCCC[N+](C)(C)C`
ZINC34099128	0.714	235.2 Da LogP 0.45 TPSA 64.6	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)CC(=O)NC(=O)C2`
ZINC5720277	0.710	221.3 Da LogP 0.92 TPSA 47.6	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)CC(=O)NCC2`
ZINC1670600	0.600	201.4 Da LogP 3.08 TPSA 26.0	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)N`
ZINC1849937	0.600	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
ZINC2008702	0.600	243.4 Da LogP 4.87 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2039372	0.600	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2516963	0.600	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
ZINC59314569	0.600	229.4 Da LogP 3.86 TPSA 26.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)N`
ZINC1505876	0.577	300.4 Da LogP 3.22 TPSA 36.9	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1C2`
ZINC1708918	0.577	450.5 Da LogP 4.82 TPSA 55.4	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)c…`
ZINC606422212	0.577	284.5 Da LogP 4.05 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCC[N+]1(CCCCCC[N+](C)(C)C)CCCC1`
ZINC1618947	0.571	357.4 Da LogP 3.00 TPSA 66.0	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)CC(=O)Nc1cc(OC)c(OC)cc1CC2`
ZINC2517049	0.569	301.4 Da LogP 1.66 TPSA 68.4	✓ Ro5	✓ Clean	`CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3cccc(c23)N1C`
ZINC57363	0.569	301.4 Da LogP 1.66 TPSA 68.4	✓ Ro5	✓ Clean	`CC(C)[C@@H]1C(=O)N[C@@H](CO)Cc2c[nH]c3cccc(c23)…`
ZINC34742947	0.559	221.2 Da LogP 0.52 TPSA 64.6	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)C(=O)NC(=O)C2`
ZINC606422216	0.556	298.6 Da LogP 4.44 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCC[N+]1(CCCCCC[N+](C)(C)C)CCCCC1`
ZINC2900787	0.550	228.4 Da LogP 4.61 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCC[N+](CC)(CC)CC`
ZINC40880076	0.550	246.5 Da LogP 4.13 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCCCCCCS`
ZINC1809789	0.542	210.4 Da LogP 3.45 TPSA 0.0	✓ Ro5	✓ Clean	`C#CC[N+](C)(C)CCCCCCCCC`
ZINC1835275	0.542	252.5 Da LogP 4.62 TPSA 0.0	✓ Ro5	✓ Clean	`C#CC[N+](C)(C)CCCCCCCCCCCC`
ZINC2274039	0.542	224.4 Da LogP 3.84 TPSA 0.0	✓ Ro5	✓ Clean	`C#CC[N+](C)(C)CCCCCCCCCC`
ZINC4203398	0.531	206.2 Da LogP 1.76 TPSA 35.5	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)CC(=O)CC2`
ZINC1395725	0.528	219.2 Da LogP 1.35 TPSA 47.6	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)CC(=O)NC=C2`
ZINC82163970	0.526	251.3 Da LogP 0.93 TPSA 56.8	✓ Ro5	✓ Clean	`COc1cc2c(c(OC)c1OC)CCNC(=O)C2`
ZINC100004436	0.522	316.6 Da LogP 4.12 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC[N+](C)(CCO)CCO`
ZINC100041466	0.522	344.6 Da LogP 4.90 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC[N+](C)(CCO)CCO`
ZINC1566368	0.522	230.4 Da LogP 3.20 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)CCO`
ZINC1566369	0.522	244.4 Da LogP 3.59 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)CCCO`
ZINC195791495	0.522	307.1 Da LogP 3.59 TPSA 0.0	✓ Ro5	✓ Clean	`CCCC[Sn](C)(C)CCC[N+](C)(C)C`
ZINC36177047	0.522	286.5 Da LogP 4.76 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC[N+](C)(C)CCO`
ZINC38158025	0.522	258.5 Da LogP 3.98 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)CCO`
ZINC95858917	0.522	288.5 Da LogP 3.34 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(CCO)CCO`

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.