MolNFT v1 · #54994 · protein
Isopenicillin N synthase with ac-D-S-methyl-3R-methylcysteine
2Y6F: “Isopenicillin N synthase with ac-D-S-methyl-3R-methylcysteine”. X-ray diffraction, 3 ligands (M9F, FE, SO4), 1 pocket (best druggability 0.82). MolNFT v1 #54994 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2Y6F
- Type
- protein
- Length
- 328 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isopenicillin N synthase
- EC
- 1.21.3.1
- UniProt
- P05326
- Ligands
- M9F, FE, SO4
- Pockets
- 1 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isopenicillin N synthase (EC 1.21.3.1) | protein | 328 | 30% helix, 21% strand | P05326 |
Ligands and binding sites
- M9F · (2S)-2-amino-6-[[(2R)-1-[[(2S)-1-hydroxy-3-methylsulfanyl-1-oxo-butan-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid · ligand · chains A
- FE · Fe (III) ion · metal · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 617 | 0.82 | 0.87 | 68 | M9F, FE |
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 P05326
- Elsewhere: RCSB PDB 2Y6F · PDBe 2Y6F · UniProt P05326
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