Research workbench
Structure of the CYP102A1 haem domain with N-{2-[4-(trifluoromethoxy) PHENOXY]}ACETOYL-L-phenylalanine
Analyse Structure of the CYP102A1 haem domain with N-{2-[4-(trifluoromethoxy)… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7CZI
- Type
- protein
- Length
- 908 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional cytochrome P450/NADPH--P450 reductase
- EC
- 1.14.14.1, 1.6.2.4
- UniProt
- P14779
- Ligands
- HEM, G56
- Pockets
- 8 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 55% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Bifunctional cytochrome P450/NADPH--P450 reductase (EC 1.14.14.1, 1.6.2.4) | protein | 454 | 55% helix, 11% strand | P14779 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- G56 · (2S)-3-phenyl-2-[2-[4-(trifluoromethyloxy) phenoxy]ethanoylamino]propanoic acid · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 4 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 944 | 0.86 | 0.87 | 111 | HEM, G56, DMS |
| 2 | 1012 | 0.86 | 0.87 | 114 | HEM, G56, DMS, GOL |
| 3 | 706 | 0.68 | 0.76 | 82 | GOL |
| 4 | 154 | 0.50 | 0.79 | 16 | empty |
| 5 | 217 | 0.48 | 0.74 | 29 | GOL |
Interfaces
1 interface between chains.
- A–B · 901 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 7CZI · Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Ph… · the same entry in another collection · chain A against A, TM-score 1.00
- P14779 · AlphaFold monomer V2.0 prediction for bifunctional cytochrome P450/NADPH--P450 reductase… · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P14779
- Elsewhere: RCSB PDB 7CZI · PDBe 7CZI · UniProt P14779
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