MolNFT v1 · #144755 · protein
The crystal structure of 4-N-heptylbenzoate-bound CYP199A4
6C3H · Cytochrome P450: “The crystal structure of 4-N-heptylbenzoate-bound CYP199A4”. X-ray diffraction, 3 ligands (HEM, EJV, CL), 2 pockets (best druggability 0.86). MolNFT v1 #144755 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 6C3H
- Type
- protein
- Length
- 393 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450
- UniProt
- Q2IU02
- Ligands
- HEM, EJV, CL
- Pockets
- 2 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 | protein | 393 | 49% helix, 13% strand | Q2IU02 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- EJV · 4-heptylbenzoic acid · ligand · chains A
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 400 | 0.86 | 0.94 | 53 | HEM, EJV |
| 2 | 159 | 0.46 | 0.76 | 24 | empty |
Compared structures
- 6C3H · The crystal structure of 4-n-heptylbenzoate-bound CYP199A4 · 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 Q2IU02
- Elsewhere: RCSB PDB 6C3H · PDBe 6C3H · UniProt Q2IU02
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