Research workbench
The X-ray crystal structure of CYP199A4 in complex with 4-ethylbenzoic acid
Analyse The X-ray crystal structure of CYP199A4 in complex with 4-ethylbenzoic acid in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4EGM
- Type
- protein
- Length
- 1,573 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450
- UniProt
- Q2IU02
- Ligands
- HEM, EGM, SO4, CL
- Pockets
- 13 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D | Cytochrome P450 | protein | 393 | 49% helix, 13% strand | Q2IU02 |
| B | Cytochrome P450 | protein | 394 | 48% helix, 14% strand | Q2IU02 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- EGM · 4-ethylbenzoic acid · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 15 copies · chains A, B, D, C
- CL · Chloride ion · ion · 4 copies · chains A, B, C, D
- GOL · Glycerol · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 334 | 0.85 | 0.95 | 46 | HEM, EGM |
| 2 | 334 | 0.85 | 0.95 | 45 | HEM, EGM |
| 3 | 374 | 0.85 | 0.93 | 48 | HEM, EGM |
| 4 | 339 | 0.85 | 0.94 | 47 | HEM, EGM |
| 5 | 840 | 0.81 | 0.83 | 87 | empty |
Interfaces
4 interfaces between chains.
- A–B · 1075 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 598 Ų buried · 13 hydrogen bonds · protein-protein
- C–D · 426 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 181 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4EGM · The X-ray crystal structure of CYP199A4 in complex with 4-ethylbenzoic acid · 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 4EGM · PDBe 4EGM · UniProt Q2IU02
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