MolNFT v1 · #164936 · protein
The structure of CYP121 in complex with inhibitor S2
6TE7 · Mycocyclosin synthase: “The structure of CYP121 in complex with inhibitor S2”. X-ray diffraction, 2 ligands (N55, HEM), 3 pockets (best druggability 0.87). MolNFT v1 #164936 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6TE7
- Type
- protein
- Length
- 391 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mycocyclosin synthase
- EC
- 1.14.19.70
- UniProt
- P9WPP6
- Ligands
- N55, HEM
- 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 | Mycocyclosin synthase (EC 1.14.19.70) | protein | 391 | 52% helix, 10% strand | P9WPP6 |
Ligands and binding sites
- N55 · 2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol · ligand · chains A
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- PGE · Triethylene glycol · additive · chains A
- EDO · 1,2-ethanediol · additive · 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 837 | 0.87 | 0.89 | 77 | N55, HEM |
| 2 | 54 | 0.39 | 0.81 | 17 | empty |
| 3 | 56 | 0.27 | 0.74 | 15 | empty |
Compared structures
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 P9WPP6
- Elsewhere: RCSB PDB 6TE7 · PDBe 6TE7 · UniProt P9WPP6
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