MolNFT v1 · #114601 · protein

Structure of flavin-dependent chlorinase MPY16

5BUK · FADH2-dependent halogenase: “Structure of flavin-dependent chlorinase MPY16”. X-ray diffraction, 1 ligand (FAD), 8 pockets (best druggability 0.81). MolNFT v1 #114601 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5BUK
Type: protein
Length: 860 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: FADH2-dependent halogenase
UniProt: J7H1A1
Ligands: FAD
Pockets: 8 · best druggability 0.81

Structure

x-ray diffraction · 2 distinct chains · 39% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	FADH2-dependent halogenase	protein	434	40% helix, 24% strand	J7H1A1
B	FADH2-dependent halogenase	protein	426	39% helix, 25% strand	J7H1A1

Ligands and binding sites

FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
GOL · Glycerol · additive · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1067	0.81	0.82	102	empty
2	374	0.77	0.87	59	FAD
3	377	0.76	0.86	56	FAD
4	229	0.60	0.80	35	empty
5	62	0.37	0.79	12	empty

Interfaces

1 interface between chains.

A–B · 528 Å² buried · 6 hydrogen bonds · protein-protein

Compared structures

5BUK · Structure of flavin-dependent chlorinase Mpy16 · 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 J7H1A1
Elsewhere: RCSB PDB 5BUK · PDBe 5BUK · UniProt J7H1A1

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