MolNFT v1 · #76221 · protein
Crystal structure of human NADPH-cytochrome P450 reductase
3QE2 · NADPH--cytochrome P450 reductase: “Crystal structure of human NADPH-cytochrome P450 reductase”. X-ray diffraction, 4 ligands (FAD, FMN, NAP), 11 pockets (best druggability 0.84). MolNFT v1 #76221 on GenesisL1: 3D structure, binding…
- PDB
- 3QE2
- Type
- protein
- Length
- 1,210 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
- P16435
- Ligands
- FAD, FMN, NAP, CA
- Pockets
- 11 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NADPH--cytochrome P450 reductase (EC 1.6.2.4) | protein | 604 | 38% helix, 21% strand | P16435 |
| B | NADPH--cytochrome P450 reductase (EC 1.6.2.4) | protein | 606 | 38% helix, 22% strand | P16435 |
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
- CA · Calcium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 971 | 0.84 | 0.85 | 112 | FAD, FMN |
| 2 | 430 | 0.78 | 0.86 | 61 | FMN |
| 3 | 337 | 0.77 | 0.88 | 48 | empty |
| 4 | 459 | 0.66 | 0.78 | 54 | empty |
| 5 | 234 | 0.66 | 0.84 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 617 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 3QE2 · Crystal Structure of Human NADPH-Cytochrome P450 Reductase · the same entry in another collection · chain A against A, TM-score 1.00
- P16435 · AlphaFold monomer V2.0 prediction for NADPH--cytochrome P450 reductase (P16435) · 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 P16435
- Elsewhere: RCSB PDB 3QE2 · PDBe 3QE2 · UniProt P16435
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