MolNFT v1 · #93894 · protein
Crystal structure of P450 BM3 5F5 heme domain variant complexed with styrene (dataset I)
4HGH · Bifunctional P-450/NADPH-P450 reductase: “Crystal structure of P450 BM3 5F5 heme domain variant complexed with styrene (dataset I)”. X-ray diffraction, 2 ligands (HEM, SYN), 12 pockets (best druggability 0.86). MolNFT v1 #93894 on…
- PDB
- 4HGH
- Type
- protein
- Length
- 910 residues
- Chains
- 2
- 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, SYN
- Pockets
- 12 · 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 P-450/NADPH-P450 reductase (EC 1.14.14.1, 1.6.2.4) | protein | 455 | 55% helix, 11% strand | P14779 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- SYN · ethenylbenzene · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 912 | 0.86 | 0.88 | 93 | HEM, SYN |
| 2 | 1191 | 0.85 | 0.85 | 109 | HEM, SYN, GOL |
| 3 | 273 | 0.60 | 0.79 | 26 | empty |
| 4 | 378 | 0.59 | 0.76 | 43 | empty |
| 5 | 243 | 0.50 | 0.75 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 870 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 4HGH · Crystal structure of P450 BM3 5F5 heme domain variant complexed with styrene (dataset I) · 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 4HGH · PDBe 4HGH · UniProt P14779
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