MolNFT v1 · #12037 · protein

Crystal structure of the acyl-homoserinelactone synthase esai complexed with rhenate

1K4J: “Crystal structure of the acyl-homoserinelactone synthase esai complexed with rhenate”. X-ray diffraction, 1 ligand (REO), 2 pockets (best druggability 0.57). MolNFT v1 #12037 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 1K4J
Type: protein
Length: 193 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Acyl-homoserinelactone synthase esai
UniProt: P54656
Ligands: REO
Pockets: 2 · best druggability 0.57

Structure

x-ray diffraction · 1 distinct chain · 36% helix, 31% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Acyl-homoserinelactone synthase esai	protein	193	36% helix, 31% strand	P54656

Ligands and binding sites

REO · Perrhenate · ligand · 7 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	132	0.57	0.83	19	empty
2	92	0.47	0.80	20	REO

Compared structures

1K4J · Crystal Structure of the Acyl-homoserinelactone Synthase EsaI Complexed with Rhenate · the same entry in another collection · chain A against A, TM-score 1.00
P54656 · AlphaFold monomer V2.0 prediction for acyl-homoserine-lactone synthase (P54656) · a predicted model of the same protein · chain A against A, TM-score 0.95

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P54656
Elsewhere: RCSB PDB 1K4J · PDBe 1K4J · UniProt P54656

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