MolNFT v1 · #108731 · protein
P411BM3-cis T438S I263F regioselective C-H amination catalyst
4WG2 · Bifunctional P-450/NADPH-P450 reductase: “P411BM3-cis T438S I263F regioselective C-H amination catalyst”. X-ray diffraction, 2 ligands (HEM, SO4), 13 pockets (best druggability 0.87). MolNFT v1 #108731 on GenesisL1: 3D structure…
- PDB
- 4WG2
- Type
- protein
- Length
- 1,372 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional P-450/NADPH-P450 reductase
- EC
- 1.14.14.1, 1.6.2.4
- UniProt
- P14779
- Ligands
- HEM, SO4
- Pockets
- 13 · best druggability 0.87
Structure
x-ray diffraction · 3 distinct chains · 54% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional P-450/NADPH-P450 reductase (EC 1.14.14.1, 1.6.2.4) | protein | 461 | 55% helix, 12% strand | P14779 |
| B | Bifunctional P-450/NADPH-P450 reductase (EC 1.14.14.1, 1.6.2.4) | protein | 451 | 54% helix, 11% strand | P14779 |
| C | Bifunctional P-450/NADPH-P450 reductase (EC 1.14.14.1, 1.6.2.4) | protein | 460 | 53% helix, 11% strand | P14779 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 3 copies · chains A, B, C
- SO4 · Sulfate ion · ion · 3 copies · chains A, C
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 | 792 | 0.87 | 0.90 | 92 | HEM |
| 2 | 790 | 0.87 | 0.90 | 88 | HEM |
| 3 | 1030 | 0.85 | 0.86 | 100 | HEM |
| 4 | 212 | 0.60 | 0.81 | 27 | empty |
| 5 | 232 | 0.58 | 0.79 | 34 | empty |
Interfaces
3 interfaces between chains.
- A–C · 667 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 318 Ų buried · 3 hydrogen bonds · protein-protein
- A–B · 107 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4WG2 · P411BM3-CIS T438S I263F regioselective C-H amination catalyst · 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 0.98
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 4WG2 · PDBe 4WG2 · UniProt P14779
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