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Structural basis for the enantioselectivity of est-Y29 toward (S)- ketoprofen

Analyse Structural basis for the enantioselectivity of est-Y29 toward (S)- ketoprofen in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5ZWQ
Type: protein
Length: 774 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Est-Y29
Ligands: 9KF
Pockets: 5 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 31% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Est-Y29	protein	387	31% helix, 19% strand	—

Ligands and binding sites

9KF · ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate · ligand · 2 copies · chains A, B
GOL · Glycerol · additive · 2 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1035	0.83	0.84	87	GOL, 9KF
2	1095	0.82	0.83	87	GOL, 9KF
3	59	0.32	0.77	20	empty
4	52	0.29	0.76	19	empty
5	74	0.28	0.72	12	empty

Interfaces

1 interface between chains.

A–B · 1093 Å² buried · 7 hydrogen bonds · protein-protein

Compared structures

5ZWQ · Structural Basis for the Enantioselectivity of Est-Y29 toward (S)-ketoprofen · 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 5ZWQ · PDBe 5ZWQ

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