MolNFT v1 · #129305 · protein
The BM3 mutant wifi-wc heme domain in complex with testosterone
5OG9 · Bifunctional cytochrome P450/NADPH--P450 reductase: “The BM3 mutant wifi-wc heme domain in complex with testosterone”. X-ray diffraction, 4 ligands (TES, HEM, ZN), 5 pockets (best druggability 0.88). MolNFT v1 #129305 on GenesisL1…
- PDB
- 5OG9
- 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
- F2Q7T0
- Ligands
- TES, HEM, ZN, CL
- Pockets
- 5 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 55% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional cytochrome P450/NADPH--P450 reductase (EC 1.14.14.1, 1.6.2.4) | protein | 454 | 55% helix, 11% strand | F2Q7T0 |
| B | Bifunctional cytochrome P450/NADPH--P450 reductase (EC 1.14.14.1, 1.6.2.4) | protein | 454 | 55% helix, 11% strand | F2Q7T0 |
Ligands and binding sites
- TES · Testosterone · ligand · 4 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1156 | 0.88 | 0.88 | 110 | HEM, TES |
| 2 | 1170 | 0.87 | 0.88 | 101 | HEM, TES |
| 3 | 551 | 0.72 | 0.81 | 67 | empty |
| 4 | 208 | 0.47 | 0.74 | 29 | empty |
| 5 | 193 | 0.45 | 0.74 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 512 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 5OG9 · The BM3 mutant WIFI-WC heme domain in complex with testosterone · the same entry in another collection · chain A against A, TM-score 1.00
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 F2Q7T0
- Elsewhere: RCSB PDB 5OG9 · PDBe 5OG9 · UniProt F2Q7T0
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