Research workbench
Cytochrome P450 BM3H-2G9C6 mri sensor bound to serotonin
Analyse Cytochrome P450 BM3H-2G9C6 mri sensor bound to serotonin in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4DUE
- Type
- protein
- Length
- 903 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 BM3 variant 2G9C6
- EC
- 1.14.14.1
- UniProt
- P14779
- Ligands
- HEM, SRO
- Pockets
- 10 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 54% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 BM3 variant 2G9C6 (EC 1.14.14.1) | protein | 453 | 55% helix, 11% strand | P14779 |
| B | Cytochrome P450 BM3 variant 2G9C6 (EC 1.14.14.1) | protein | 450 | 54% helix, 11% strand | P14779 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- SRO · Serotonin · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1048 | 0.86 | 0.87 | 111 | HEM, SRO |
| 2 | 1002 | 0.86 | 0.87 | 103 | HEM, SRO |
| 3 | 370 | 0.57 | 0.75 | 43 | empty |
| 4 | 327 | 0.55 | 0.75 | 42 | empty |
| 5 | 243 | 0.50 | 0.75 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 873 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4DUE · cytochrome P450 BM3h-2G9C6 MRI sensor bound to serotonin · 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 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 P14779
- Elsewhere: RCSB PDB 4DUE · PDBe 4DUE · UniProt P14779
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