MolNFT v1 · #102605 · protein

Structure of a CYP105AS1 mutant in complex with compactin

4OQR: “Structure of a CYP105AS1 mutant in complex with compactin”. X-ray diffraction, 2 ligands (HEM, 2UO), 3 pockets (best druggability 0.87). MolNFT v1 #102605 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4OQR
Type: protein
Length: 386 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: CYP105AS1
Ligands: HEM, 2UO
Pockets: 3 · best druggability 0.87

Structure

x-ray diffraction · 1 distinct chain · 50% helix, 10% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	CYP105AS1	protein	386	50% helix, 10% strand	—

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · chains A
2UO · Mevastatin, Compactin · ligand · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	947	0.87	0.88	67	HEM, 2UO
2	84	0.34	0.75	20	empty
3	64	0.30	0.74	16	empty

Compared structures

4OQR · Structure of a CYP105AS1 mutant in complex with compactin · 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 4OQR · PDBe 4OQR

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