MolNFT v1 · #41069 · protein

Structure of the N-oxygenase aurf from streptomyces thioluteus

2JCD · N-oxidase: “Structure of the N-oxygenase aurf from streptomyces thioluteus”. X-ray diffraction, 1 ligand (MN), 10 pockets (best druggability 0.82). MolNFT v1 #41069 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2JCD
Type: protein
Length: 628 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: N-oxidase
UniProt: Q70KH9
Ligands: MN
Pockets: 10 · best druggability 0.82

Structure

x-ray diffraction · 2 distinct chains · 66% helix, 1% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	N-oxidase	protein	315	65% helix, 1% strand	Q70KH9
B	N-oxidase	protein	313	66% helix, 1% strand	Q70KH9

Ligands and binding sites

MN · Manganese (II) ion · metal · 4 copies · chains A, B
EDO · 1,2-ethanediol · additive · 7 copies · chains A, B

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

Pockets

10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	705	0.82	0.86	60	empty
2	174	0.77	0.93	31	EDO
3	166	0.75	0.92	31	EDO
4	355	0.69	0.82	38	EDO
5	266	0.66	0.82	49	empty

Interfaces

1 interface between chains.

A–B · 2483 Å² buried · 28 hydrogen bonds · protein-protein

Compared structures

2JCD · Structure of the N-oxygenase AurF from Streptomyces thioluteus · 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 Q70KH9
Elsewhere: RCSB PDB 2JCD · PDBe 2JCD · UniProt Q70KH9

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