Protein profile

PA2557

AMP-binding protein

Genome: NC_002516.2

Gene: PA2557 Structure source: AlphaFold UniProt Q9I0S7

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Amino acids 564

Annotations 2

Features 15

PDB binders 10

Druggability 0.774

Overview

Basic information about this protein and its source genome.

Accession: PA2557
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2557
Status: annotated
Amino acids: 564
Structure source: AlphaFold

GO:0031956 Catalysis of the reaction: a medium-chain fatty acid + ATP + CoA = a medium-chain fatty acyl-CoA + AMP + diphosphate. A medium-chain fatty acid has an aliphatic tail containing 6 to 12 carbons. GO:0006631 The chemical reactions and pathways involving fatty acids, aliphatic monocarboxylic acids liberated from naturally occurring fats and oils by hydrolysis.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 46.084
Human E-value: 0.0
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 0.774

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0031956 Catalysis of the reaction: a medium-chain fatty acid + ATP + CoA = a medium-chain fatty acyl-CoA + AMP + diphosphate. A medium-chain fatty acid has an aliphatic tail containing 6 to 12 carbons.
GO:0006631 The chemical reactions and pathways involving fatty acids, aliphatic monocarboxylic acids liberated from naturally occurring fats and oils by hydrolysis.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
201	547	CDD	cd05917	FACL_like_2
15	549	PANTHER	PTHR43201	ACYL-COA SYNTHETASE
8	451	Gene3D	G3DSA:3.40.50.12780	-
8	451	InterPro	IPR042099	ANL, N-terminal domain
451	554	FunFam	G3DSA:3.30.300.30:FF:000008	2,3-dihydroxybenzoate-AMP ligase
7	451	FunFam	G3DSA:3.40.50.12780:FF:000003	Long-chain-fatty-acid--CoA ligase FadD
452	554	Gene3D	G3DSA:3.30.300.30	-
452	554	InterPro	IPR045851	AMP-binding enzyme, C-terminal domain superfamily
465	540	Pfam	PF13193	AMP-binding enzyme C-terminal domain
465	540	InterPro	IPR025110	AMP-binding enzyme, C-terminal domain
206	217	ProSitePatterns	PS00455	Putative AMP-binding domain signature.
206	217	InterPro	IPR020845	AMP-binding, conserved site
24	456	Pfam	PF00501	AMP-binding enzyme
24	456	InterPro	IPR000873	AMP-dependent synthetase/ligase domain
16	552	SUPERFAMILY	SSF56801	Acetyl-CoA synthetase-like

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 PA2557	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				0.774

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.

60 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
00A	3CW8	Q8GN86	485.8 Da LogP 0.66 TPSA 192.1	1 viol.	✓ Clean	`c1cc(ccc1C(=O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]…`
01A	3CW9	Q8GN86	920.1 Da LogP 0.67 TPSA 363.6	3 viol.	✓ Clean	`CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]…`
174	1T5D	Q8GN86	156.6 Da LogP 2.04 TPSA 37.3	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)Cl`
34Z	2QVY	Q8GN86	191.0 Da LogP 2.69 TPSA 37.3	✓ Ro5	✓ Clean	`c1cc(c(cc1C(=O)O)Cl)Cl`
3BZ	2QVX	Q8GN86	156.6 Da LogP 2.04 TPSA 37.3	✓ Ro5	✓ Clean	`c1cc(cc(c1)Cl)C(=O)O`
3UK	4WV3	F3Y661	466.3 Da LogP -0.42 TPSA 218.2	1 viol.	✓ Clean	`c1ccc(c(c1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([…`
DBH	1MD9	P40871	154.1 Da LogP 0.80 TPSA 77.8	✓ Ro5	Alert	`c1cc(c(c(c1)O)O)C(=O)O`
J2J	6E97	Q47NR5	483.3 Da LogP -0.59 TPSA 232.6	2 viol.	Alert	`c1cc(c(c(c1)O)O)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C…`
JSA	5ZRN	P9WQ37	530.6 Da LogP 1.12 TPSA 194.9	2 viol.	✓ Clean	`CCCCCCCCCCC[C@H](NS(=O)(=O)OC[C@@H]1[C@H]([C@H]…`
MLI	3R44	P9WQ37	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=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
ZINC1665234	0.850	260.7 Da LogP 3.27 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(Cl)cc2)cc1`
ZINC168462	0.850	232.7 Da LogP 3.71 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(Cl)cc2)cc1`
ZINC2574061	0.769	232.7 Da LogP 3.71 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2cccc(Cl)c2)c1`
ZINC2386680	0.739	248.7 Da LogP 3.83 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2ccc(Cl)cc2)cc1`
ZINC2567514	0.739	279.1 Da LogP 4.06 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1cccc(Cl)c1)c1cccc(Cl)c1`
ZINC3200334	0.739	264.7 Da LogP 4.19 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Sc2ccc(Cl)cc2)cc1`
ZINC50913005	0.739	247.7 Da LogP 3.78 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Nc2ccc(Cl)cc2)cc1`
ZINC31539924	0.729	494.4 Da LogP -0.74 TPSA 218.2	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O…`
ZINC1599900	0.720	244.7 Da LogP 3.41 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1cccc(Cl)c1)c1ccccc1`
ZINC1599892	0.708	251.1 Da LogP 4.22 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1cccc(Cl)c1)c1cccc(Cl)c1`
ZINC1601965	0.708	200.6 Da LogP 1.74 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Cl)c(C(=O)O)c1`
ZINC1665257	0.708	274.7 Da LogP 4.36 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)(c1ccc(Cl)cc1)c1ccc(C(=O)O)cc1`
ZINC105316	0.692	216.7 Da LogP 3.57 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1)c1cccc(Cl)c1`
ZINC2386679	0.692	267.1 Da LogP 4.36 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1`
ZINC1555402	0.684	279.1 Da LogP 4.06 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1`
ZINC37378035	0.680	219.0 Da LogP 2.26 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)C(=O)c1ccc(Cl)c(Cl)c1`
ZINC4776651	0.680	290.7 Da LogP 3.68 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1`
ZINC1184484	0.677	394.8 Da LogP 4.54 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(Cl)c3)c2…`
ZINC307519262	0.667	257.9 Da LogP 3.89 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1cccc(Cl)c1)C(Cl)(Cl)Cl`
ZINC71405457	0.656	278.7 Da LogP 3.41 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(F)c(C(=O)c2cccc(Cl)c2)c1`
ZINC12359380	0.654	235.5 Da LogP 2.80 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Br)c(Cl)c1`
ZINC149361708	0.654	230.2 Da LogP 2.46 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2ccccc2O)c1O`
ZINC196253320	0.654	292.4 Da LogP 4.55 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl`
ZINC2568089	0.654	235.5 Da LogP 2.80 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Cl)c(Br)c1`
ZINC2571851	0.654	282.5 Da LogP 2.64 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Cl)c(I)c1`
ZINC3157259	0.654	275.7 Da LogP 3.29 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1`
ZINC40571399	0.654	282.5 Da LogP 2.64 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(I)c(Cl)c1`
ZINC4670141	0.654	275.7 Da LogP 3.33 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(CNCc2ccc(Cl)cc2)cc1`
ZINC5768361	0.654	276.7 Da LogP 3.26 TPSA 63.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1`
ZINC388094	0.650	251.1 Da LogP 4.22 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1`
ZINC936069043	0.649	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC[C@@H](C)[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C…`
ZINC12405780	0.646	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC12502832	0.646	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC79460727	0.646	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC79460732	0.646	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC147806	0.645	290.7 Da LogP 3.68 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(Nc1cccc(Cl)c1)Nc1cccc(C(=O)O)c1`
ZINC2565657	0.643	208.6 Da LogP 3.08 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1cccc(Cl)c1)C(F)(F)F`
ZINC2507163	0.640	217.0 Da LogP 1.85 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(Br)c1O`
ZINC39205468	0.640	264.0 Da LogP 1.70 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(I)c1O`
ZINC2170331	0.636	244.7 Da LogP 3.41 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccc(Cl)cc1)c1ccccc1`
ZINC14967098	0.634	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033334	0.634	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033425	0.634	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033503	0.634	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC216777092	0.633	311.1 Da LogP 3.91 TPSA 63.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1`
ZINC114185151	0.632	298.2 Da LogP 2.15 TPSA 108.7	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC15441610	0.630	285.6 Da LogP 4.88 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1cccc(Cl)c1)c1cc(Cl)cc(Cl)c1`
ZINC2514256	0.630	231.1 Da LogP 4.22 TPSA 17.1	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)c1ccc(Cl)c(Cl)c1`
ZINC263581109	0.630	344.8 Da LogP 3.36 TPSA 43.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1`
ZINC41669398	0.630	217.1 Da LogP 3.09 TPSA 37.3	✓ Ro5	✓ Clean	`C=C(C(=O)O)c1ccc(Cl)c(Cl)c1`

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.