MolNFT v1 · #112054 · protein

Halohydrin hydrogen-halide-lyase, hhea

4Z9F · Halohydrin epoxidase a: “Halohydrin hydrogen-halide-lyase, hhea”. X-ray diffraction, 1 ligand (CL), 13 pockets (best druggability 0.88). MolNFT v1 #112054 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4Z9F
Type: protein
Length: 1,949 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Halohydrin epoxidase a
UniProt: Q46346
Ligands: CL
Pockets: 13 · best druggability 0.88

Structure

x-ray diffraction · 2 distinct chains · 49% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, E	Halohydrin epoxidase a	protein	243	49% helix, 16% strand	Q46346
C, D, F, G, H	Halohydrin epoxidase a	protein	244	49% helix, 16% strand	Q46346

Ligands and binding sites

CL · Chloride ion · ion · 8 copies · chains A, B, C, D, E, F, G, H

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

Pockets

13 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	753	0.88	0.91	77	empty
2	855	0.87	0.89	66	empty
3	945	0.76	0.79	77	CL
4	1114	0.72	0.76	87	empty
5	700	0.72	0.78	59	CL

Interfaces

14 interfaces between chains.

C–D · 1533 Å² buried · 18 hydrogen bonds · protein-protein
E–F · 1531 Å² buried · 19 hydrogen bonds · protein-protein
A–B · 1521 Å² buried · 20 hydrogen bonds · protein-protein
G–H · 1520 Å² buried · 19 hydrogen bonds · protein-protein
B–D · 1478 Å² buried · 26 hydrogen bonds · protein-protein

Compared structures

4Z9F · Halohydrin hydrogen-halide-lyase, HheA · 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
Every structure of UniProt Q46346
Elsewhere: RCSB PDB 4Z9F · PDBe 4Z9F · UniProt Q46346

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