MolNFT v1 · #122566 · protein
Streptomyces peucetius CYP105P2 complex with biphenyl compound
5IT1 · Putative cytochrome P450: “Streptomyces peucetius CYP105P2 complex with biphenyl compound”. X-ray diffraction, 2 ligands (HEM, 2OH), 20 pockets (best druggability 0.85). MolNFT v1 #122566 on GenesisL1: 3D structure, binding sites…
- PDB
- 5IT1
- Type
- protein
- Length
- 1,580 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative cytochrome P450
- EC
- 1.14.14.1
- UniProt
- Q70AS3
- Ligands
- HEM, 2OH
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Putative cytochrome P450 (EC 1.14.14.1) | protein | 395 | 49% helix, 10% strand | Q70AS3 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- 2OH · 4,4'-propane-2,2-diyldiphenol · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 797 | 0.85 | 0.87 | 77 | HEM |
| 2 | 789 | 0.85 | 0.87 | 74 | HEM |
| 3 | 772 | 0.85 | 0.88 | 77 | HEM |
| 4 | 770 | 0.85 | 0.87 | 74 | HEM |
| 5 | 437 | 0.81 | 0.88 | 57 | 2OH |
Interfaces
4 interfaces between chains.
- C–D · 759 Ų buried · 6 hydrogen bonds · protein-protein
- A–B · 719 Ų buried · 7 hydrogen bonds · protein-protein
- B–C · 598 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 147 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5IT1 · Streptomyces peucetius CYP105P2 complex with biphenyl compound · 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 Q70AS3
- Elsewhere: RCSB PDB 5IT1 · PDBe 5IT1 · UniProt Q70AS3
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