MolNFT v1 · #159713 · protein

Structure of an ancestral-reconstructed cytochrome P450 1B1 with estradiol

6OYV: “Structure of an ancestral-reconstructed cytochrome P450 1B1 with estradiol”. X-ray diffraction, 2 ligands (EST, HEM), 6 pockets (best druggability 0.84). MolNFT v1 #159713 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 6OYV
Type: protein
Length: 897 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cytochrome P450 1B1
Ligands: EST, HEM
Pockets: 6 · best druggability 0.84

Structure

x-ray diffraction · 2 distinct chains · 55% helix, 10% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cytochrome P450 1B1	protein	451	55% helix, 10% strand	—
B	Cytochrome P450 1B1	protein	446	55% helix, 10% strand	—

Ligands and binding sites

EST · Estradiol · ligand · 2 copies · chains A, B
HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B

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

Pockets

6 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	1070	0.84	0.85	93	EST, HEM
2	1114	0.83	0.84	98	EST, HEM
3	305	0.57	0.77	36	empty
4	189	0.46	0.75	30	empty
5	54	0.43	0.83	24	empty

Interfaces

1 interface between chains.

A–B · 308 Å² buried · 1 hydrogen bond · protein-protein

Compared structures

6OYV · Structure of an ancestral-reconstructed cytochrome P450 1B1 with estradiol · 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
Elsewhere: RCSB PDB 6OYV · PDBe 6OYV

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