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High throughput screening and X-ray crystallography assisted evaluation of small molecule scaffolds for CYP51 inhibitors

Analyse High throughput screening and X-ray crystallography assisted evaluation of… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2CIB
Type: protein
Length: 419 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cytochrome P450 51
EC: 1.14.13.70
UniProt: P0A512
Ligands: HEM, CM6
Pockets: 3 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 53% helix, 13% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cytochrome P450 51 (EC 1.14.13.70)	protein	419	53% helix, 13% strand	P0A512

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · chains A
CM6 · (2S)-2-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-phenyl-N-pyridin-4-ylacetamide · 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	478	0.70	0.80	52	HEM, CM6
2	78	0.37	0.77	18	empty
3	63	0.33	0.76	17	empty

Compared structures

2CIB · High throughput screening and x-ray crystallography assisted evaluation of small molecule… · 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 P0A512
Elsewhere: RCSB PDB 2CIB · PDBe 2CIB · UniProt P0A512

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