MolNFT v1 · #163007 · protein
CYP121 in complex with 3-methyl dicyclotyrosine
6RQ0 · Mycocyclosin synthase: “CYP121 in complex with 3-methyl dicyclotyrosine”. X-ray diffraction, 3 ligands (HEM, KE2, SO4), 3 pockets (best druggability 0.87). MolNFT v1 #163007 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6RQ0
- Type
- protein
- Length
- 394 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
- HEM, KE2, 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 | Mycocyclosin synthase (EC 1.14.19.70) | protein | 394 | 52% helix, 10% strand | P9WPP6 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- KE2 · (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · 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 | 927 | 0.87 | 0.88 | 86 | HEM, KE2, SO4 |
| 2 | 52 | 0.33 | 0.78 | 14 | empty |
| 3 | 62 | 0.29 | 0.74 | 16 | 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 6RQ0 · PDBe 6RQ0 · UniProt P9WPP6
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