MolNFT v1 · #176995 · protein
Structure of the CYP102A1 haem domain with N-carboxybenzyl-L-prolyl-L- phenylalanine in complex with (S)-(-)-1-phenylethylamine
7E46 · Bifunctional cytochrome P450/NADPH--P450 reductase: “Structure of the CYP102A1 haem domain with N-carboxybenzyl-L-prolyl-L- phenylalanine in complex with…”. X-ray diffraction, 3 ligands (HEM, ZP6, 98B), 10 pockets (best druggability…
- PDB
- 7E46
- 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, ZP6, 98B
- Pockets
- 10 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 54% 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 | 54% helix, 11% strand | P14779 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- ZP6 · (2S)-3-phenyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]carbonylamino]propanoic acid · ligand · 2 copies · chains A, B
- 98B · (1S)-1-phenylethanamine · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 776 | 0.87 | 0.89 | 94 | HEM, ZP6, 98B, GOL |
| 2 | 1126 | 0.86 | 0.87 | 113 | HEM, ZP6, 98B |
| 3 | 387 | 0.63 | 0.78 | 45 | empty |
| 4 | 282 | 0.60 | 0.79 | 38 | empty |
| 5 | 323 | 0.60 | 0.78 | 30 | empty |
Interfaces
1 interface between chains.
- A–B · 896 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 7E46 · Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in… · 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 A 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 7E46 · PDBe 7E46 · UniProt P14779
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