Research workbench
Structure of the CYP102A1 haem domain with N-(S)-ibuprofenoyl-L- phenylalanine
Analyse Structure of the CYP102A1 haem domain with N-(S)-ibuprofenoyl-L- phenylalanine in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6JO1
- Type
- protein
- Length
- 906 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
- P14779
- Ligands
- HEM, BWX
- Pockets
- 11 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 54% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Bifunctional cytochrome P450/NADPH--P450 reductase (EC 1.14.14.1, 1.6.2.4) | protein | 453 | 54% helix, 11% strand | P14779 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- BWX · (2S)-2-[[(2S)-2-[4-(2-methylpropyl) phenyl]propanoyl]amino]-3-phenyl-propanoic acid · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 806 | 0.86 | 0.88 | 101 | HEM, BWX, DMS |
| 2 | 1030 | 0.86 | 0.86 | 113 | HEM, BWX, DMS, GOL |
| 3 | 253 | 0.58 | 0.78 | 24 | empty |
| 4 | 287 | 0.53 | 0.75 | 38 | GOL |
| 5 | 269 | 0.51 | 0.74 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 853 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 6JO1 · Structure of the CYP102A1 Haem Domain with N-(S)-Ibuprofenoyl-L-Phenylalanine · 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 6JO1 · PDBe 6JO1 · UniProt P14779
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