MolNFT v1 · #142206 · protein

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

5ZWR: “Structural basis for the enantioselectivity of est-Y29 toward (S)- ketoprofen”. X-ray diffraction, 1 ligand (9KL), 5 pockets (best druggability 0.82). MolNFT v1 #142206 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5ZWR
Type: protein
Length: 776 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Est-Y29
Ligands: 9KL
Pockets: 5 · best druggability 0.82

Structure

x-ray diffraction · 2 distinct chains · 30% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B	Est-Y29	protein	387	30% helix, 19% strand	—
A	Est-Y29	protein	389	30% helix, 18% strand	—

Ligands and binding sites

9KL · (2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid · ligand · 2 copies · chains B, A
GOL · Glycerol · additive · 2 copies · chains B, A

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	1012	0.82	0.83	89	GOL, 9KL
2	1151	0.81	0.82	102	GOL, 9KL
3	56	0.32	0.77	21	empty
4	54	0.30	0.76	19	empty
5	66	0.28	0.73	19	empty

Interfaces

1 interface between chains.

B–A · 1039 Å² buried · 9 hydrogen bonds · protein-protein

Compared structures

5ZWR · Structural Basis for the Enantioselectivity of Est-Y29 toward (S)-ketoprofen · the same entry in another collection · chain B against B, 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 5ZWR · PDBe 5ZWR

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