MolNFT v1 · #58785 · protein

The role of asn 242 in P450CIN

3BDZ: “The role of asn 242 in P450CIN”. X-ray diffraction, 1 ligand (HEM), 8 pockets (best druggability 0.87). MolNFT v1 #58785 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3BDZ
Type: protein
Length: 794 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: P450CIN
UniProt: Q8VQF6
Ligands: HEM
Pockets: 8 · best druggability 0.87

Structure

x-ray diffraction · 1 distinct chain · 52% helix, 12% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	P450CIN	protein	397	52% helix, 12% strand	Q8VQF6

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
MLI · Malonate ion · additive · 2 copies · chains A, B

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	486	0.87	0.94	49	HEM, MLI
2	507	0.87	0.93	53	HEM, MLI
3	152	0.68	0.88	38	empty
4	652	0.67	0.76	52	empty
5	123	0.47	0.78	22	empty

Interfaces

1 interface between chains.

A–B · 1059 Å² buried · 21 hydrogen bonds · protein-protein

Compared structures

3BDZ · The Role of Asn 242 in P450cin · the same entry in another collection · chain A against A, TM-score 1.00
Q8VQF6 · AlphaFold monomer V2.0 prediction for 1,8-cineole 2-endo- monooxygenase (Q8VQF6) · a predicted model of the same protein · 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 Q8VQF6
Elsewhere: RCSB PDB 3BDZ · PDBe 3BDZ · UniProt Q8VQF6

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