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Crystal structure of rabbit liver carboxylesterase in complex with 4- piperidino-piperidine

Analyse Crystal structure of rabbit liver carboxylesterase in complex with 4… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1K4Y
Type: protein
Length: 501 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Liver carboxylesterase
EC: 3.1.1.1
Ligands: 4PN, NAG, MAN
Pockets: 2 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 36% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Liver carboxylesterase (EC 3.1.1.1)	protein	501	36% helix, 15% strand	—

Ligands and binding sites

4PN · 4-piperidino-piperidine · ligand · chains A
NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A
MAN · alpha-D-mannopyranose · sugar · 3 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	667	0.71	0.78	62	4PN
2	64	0.32	0.76	16	empty

Modifications

Observed in the structure: 2 disulfide, 2 glycan (disulfide, N-glycosylation).

Compared structures

1K4Y · Crystal Structure of Rabbit Liver Carboxylesterase in Complex with 4-piperidino-piperidine · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Elsewhere: RCSB PDB 1K4Y · PDBe 1K4Y

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