Research workbench
The X-ray crystal structure of CYP199A4 in complex with indole-6- carboxylic acid
Analyse The X-ray crystal structure of CYP199A4 in complex with indole-6- carboxylic… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4EGO
- Type
- protein
- Length
- 1,572 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450
- UniProt
- Q2IU02
- Ligands
- 1F1, HEM, SO4, CL
- Pockets
- 12 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Cytochrome P450 | protein | 393 | 49% helix, 14% strand | Q2IU02 |
Ligands and binding sites
- 1F1 · 1H-indole-6-carboxylic acid · ligand · 9 copies · chains A, C, B, D
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 8 copies · chains A, D, B, C
- CL · Chloride ion · ion · 4 copies · chains A, B, C, D
- GOL · Glycerol · additive · 7 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 324 | 0.86 | 0.95 | 45 | HEM, 1F1 |
| 2 | 325 | 0.85 | 0.94 | 44 | HEM, 1F1 |
| 3 | 327 | 0.84 | 0.94 | 46 | HEM, 1F1 |
| 4 | 335 | 0.84 | 0.93 | 46 | HEM, 1F1 |
| 5 | 1123 | 0.83 | 0.84 | 120 | SO4, 1F1 |
Interfaces
4 interfaces between chains.
- A–B · 1029 Ų buried · 6 hydrogen bonds · protein-protein
- A–D · 604 Ų buried · 13 hydrogen bonds · protein-protein
- C–D · 509 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 210 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4EGO · The X-ray crystal structure of CYP199A4 in complex with indole-6-carboxylic acid · the same entry in another collection · chain D against D, 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 4EGO · PDBe 4EGO · UniProt Q2IU02
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.