MolNFT v1 · #121974 · protein

Crystal structure mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 26A

5IBI · Cytochrome P450 121 CYP121: “Crystal structure mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 26A”. X-ray diffraction, 3 ligands (69U, HEM, SO4), 3 pockets (best druggability 0.87). MolNFT v1 #121974 on…

PDB: 5IBI
Type: protein
Length: 393 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cytochrome P450 121 CYP121
EC: 1.14.-.-
UniProt: A0A0T9WNE5
Ligands: 69U, HEM, SO4
Pockets: 3 · best druggability 0.87

Structure

x-ray diffraction · 1 distinct chain · 52% helix, 10% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cytochrome P450 121 CYP121 (EC 1.14.-.-)	protein	393	52% helix, 10% strand	A0A0T9WNE5

Ligands and binding sites

69U · 4,4'-(5-{[(4-hydroxyphenyl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol · ligand · chains A
HEM · Protoporphyrin IX containing Fe · ligand · chains A
SO4 · Sulfate ion · ion · 3 copies · 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	898	0.87	0.89	78	69U, HEM
2	50	0.38	0.81	17	empty
3	61	0.30	0.75	16	empty

Compared structures

5IBI · Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 26a · 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 A0A0T9WNE5
Elsewhere: RCSB PDB 5IBI · PDBe 5IBI · UniProt A0A0T9WNE5

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