MolNFT v1 · #186099 · protein

Crystal structure of the halohydrin dehalogenase hheg D114C mutant cross-linked with bmoe

7QY3 · Putative oxidoreductase: “Crystal structure of the halohydrin dehalogenase hheg D114C mutant cross-linked with bmoe”. X-ray diffraction, 2 ligands (ME7, SO4), 15 pockets (best druggability 0.78). MolNFT v1 #186099 on GenesisL1: 3D…

PDB: 7QY3
Type: protein
Length: 2,567 residues
Chains: 10
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Putative oxidoreductase
UniProt: A0A6C7EF96
Ligands: ME7, SO4
Pockets: 15 · best druggability 0.78

Structure

x-ray diffraction · 5 distinct chains · 45% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C	Putative oxidoreductase	protein	257	46% helix, 15% strand	A0A6C7EF96
B, D, E, F	Putative oxidoreductase	protein	258	45% helix, 15% strand	A0A6C7EF96
G, H	Putative oxidoreductase	protein	254	46% helix, 16% strand	A0A6C7EF96
I	Putative oxidoreductase	protein	257	44% helix, 16% strand	A0A6C7EF96
J	Putative oxidoreductase	protein	256	43% helix, 16% strand	A0A6C7EF96

Ligands and binding sites

ME7 · 1,1'-ethane-1,2-diylbis(1H-pyrrole-2,5-dione) · ligand · 5 copies · chains A, D, B, C, F, G, H, E, I
SO4 · Sulfate ion · ion · 31 copies · chains A, E, B, C, D, F, G, H, I, J

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1190	0.78	0.80	68	empty
2	616	0.74	0.81	63	SO4
3	751	0.70	0.77	68	SO4
4	144	0.68	0.89	20	empty
5	167	0.68	0.88	27	empty

Interfaces

10 interfaces between chains.

B–C · 1579 Å² buried · 19 hydrogen bonds · protein-protein
A–D · 1550 Å² buried · 22 hydrogen bonds · protein-protein
B–D · 1349 Å² buried · 16 hydrogen bonds · protein-protein
A–C · 1327 Å² buried · 16 hydrogen bonds · protein-protein
B–E · 285 Å² buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 covalent (covalent ligand).

Compared structures

7QY3 · Crystal structure of the halohydrin dehalogenase HheG D114C mutant cross-linked with BMOE · 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 A0A6C7EF96
Elsewhere: RCSB PDB 7QY3 · PDBe 7QY3 · UniProt A0A6C7EF96

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