MolNFT v1 · #155523 · protein
Crystal structure of full-length CYP116B46 from tepidiphilus thermophilus
6LAA · Cytochrome P450: “Crystal structure of full-length CYP116B46 from tepidiphilus thermophilus”. X-ray diffraction, 4 ligands (HEM, FES, FMN), 12 pockets (best druggability 0.86). MolNFT v1 #155523 on GenesisL1: 3D structure, binding…
- PDB
- 6LAA
- Type
- protein
- Length
- 753 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450
- UniProt
- A0A0K6ITW2
- Ligands
- HEM, FES, FMN, CO3
- Pockets
- 12 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 | protein | 753 | 41% helix, 19% strand | A0A0K6ITW2 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- FES · Fe2/s2 (inorganic) cluster · ligand · chains A
- FMN · Flavin mononucleotide · ligand · chains A
- CO3 · Carbonate ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 15 copies · chains A
- IMD · Imidazole · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 416 | 0.86 | 0.93 | 53 | HEM, IMD, CO3 |
| 2 | 1072 | 0.84 | 0.85 | 128 | FMN, EDO |
| 3 | 214 | 0.58 | 0.80 | 35 | EDO |
| 4 | 174 | 0.52 | 0.78 | 25 | EDO |
| 5 | 187 | 0.47 | 0.75 | 32 | EDO |
Compared structures
- 6LAA · Crystal structure of full-length CYP116B46 from Tepidiphilus thermophilus · 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 A0A0K6ITW2
- Elsewhere: RCSB PDB 6LAA · PDBe 6LAA · UniProt A0A0K6ITW2
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