MolNFT v1 · #97922 · protein

Crystal structure of mycobacterium tuberculosis CYP121 in complex with 4-(3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-YL)BENZENE-1,3-diol

4KTK · Cytochrome P450 121: “Crystal structure of mycobacterium tuberculosis CYP121 in complex with…”. X-ray diffraction, 3 ligands (KTK, HEM, SO4), 3 pockets (best druggability 0.87). MolNFT v1 #97922 on GenesisL1: 3D structure, binding…

PDB: 4KTK
Type: protein
Length: 394 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cytochrome P450 121
EC: 1.14.-.-
UniProt: I6YD01
Ligands: KTK, 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 (EC 1.14.-.-)	protein	394	52% helix, 10% strand	I6YD01

Ligands and binding sites

KTK · 4-[3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol · ligand · 2 copies · chains A
HEM · Protoporphyrin IX containing Fe · ligand · chains A
SO4 · Sulfate ion · ion · 2 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	868	0.87	0.89	79	HEM, SO4, KTK
2	89	0.64	0.90	29	empty
3	53	0.41	0.82	18	empty

Compared structures

4KTK · Crystal structure of Mycobacterium tuberculosis CYP121 in complex with… · 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 I6YD01
Elsewhere: RCSB PDB 4KTK · PDBe 4KTK · UniProt I6YD01

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