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Crystal structure of the haloalcohol dehalogenase hhec complexed with (R)-styrene oxide and chloride

Analyse Crystal structure of the haloalcohol dehalogenase hhec complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1PWZ
Type: protein
Length: 504 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Halohydrin dehalogenase
UniProt: Q93D82
Ligands: RSO, CL
Pockets: 4 · best druggability 0.51

Structure

x-ray diffraction · 1 distinct chain · 47% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Halohydrin dehalogenase	protein	252	47% helix, 15% strand	Q93D82

Ligands and binding sites

RSO · R-styrene oxide · ligand · 2 copies · chains A, B
CL · Chloride ion · ion · 2 copies · chains A, B

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

Pockets

4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	104	0.51	0.81	21	CL, RSO
2	216	0.51	0.76	18	empty
3	94	0.51	0.82	20	CL, RSO
4	63	0.31	0.75	15	empty

Interfaces

1 interface between chains.

A–B · 1711 Å² buried · 20 hydrogen bonds · protein-protein

Compared structures

1PWZ · Crystal structure of the haloalcohol dehalogenase HheC complexed with (R)-styrene oxide… · 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 Q93D82
Elsewhere: RCSB PDB 1PWZ · PDBe 1PWZ · UniProt Q93D82

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