MolNFT v1 · #11012 · protein
Cypor-triple mutant
1JA1 · NADPH-cytochrome P450 reductase: “Cypor-triple mutant”. X-ray diffraction, 3 ligands (FAD, FMN, NAP), 15 pockets (best druggability 0.82). MolNFT v1 #11012 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1JA1
- Type
- protein
- Length
- 1,230 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NADPH-cytochrome P450 reductase
- EC
- 1.6.2.4
- UniProt
- P00388
- Ligands
- FAD, FMN, NAP
- Pockets
- 15 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NADPH-cytochrome P450 reductase (EC 1.6.2.4) | protein | 616 | 37% helix, 21% strand | P00388 |
| B | NADPH-cytochrome P450 reductase (EC 1.6.2.4) | protein | 614 | 36% helix, 22% strand | P00388 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- FMN · Flavin mononucleotide · ligand · 2 copies · chains A, B
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 733 | 0.82 | 0.86 | 82 | empty |
| 2 | 597 | 0.77 | 0.83 | 71 | empty |
| 3 | 497 | 0.77 | 0.85 | 57 | FAD, FMN |
| 4 | 391 | 0.69 | 0.81 | 33 | NAP |
| 5 | 343 | 0.67 | 0.81 | 35 | NAP |
Interfaces
1 interface between chains.
- A–B · 736 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
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 P00388
- Elsewhere: RCSB PDB 1JA1 · PDBe 1JA1 · UniProt P00388
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