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Crystal structure of 11,11'-dichlorochromopyrrolic acid bound cytochrome P450 stap (CYP245A1)

Analyse Crystal structure of 11,11'-dichlorochromopyrrolic acid bound cytochrome P450… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3A1L
Type: protein
Length: 411 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cytochrome P450
UniProt: Q83WG3
Ligands: HEM, 2CC
Pockets: 6 · best druggability 0.84

Structure

x-ray diffraction · 1 distinct chain · 51% helix, 10% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cytochrome P450	protein	411	51% helix, 10% strand	Q83WG3

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · chains A
2CC · 3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid · ligand · chains A

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	850	0.84	0.86	90	HEM, 2CC
2	109	0.51	0.82	21	empty
3	75	0.50	0.84	16	empty
4	75	0.33	0.75	22	empty
5	55	0.32	0.77	15	empty

Compared structures

3A1L · Crystal Structure of 11,11'-Dichlorochromopyrrolic Acid Bound Cytochrome P450 StaP… · the same entry in another collection · chain A against A, TM-score 1.00

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Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt Q83WG3
Elsewhere: RCSB PDB 3A1L · PDBe 3A1L · UniProt Q83WG3

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