MolNFT v1 · #153706 · protein
Structure of the chromium protoporphyrin IX-reconstituted CYP102A1 haem domain with N-abietoyl-L-tryptophan
6JMW · Bifunctional cytochrome P450/NADPH--P450 reductase: “Structure of the chromium protoporphyrin IX-reconstituted CYP102A1 haem domain with N-abietoyl-L-tryptophan”. X-ray diffraction, 2 ligands (BW9, WAA), 8 pockets (best druggability…
- PDB
- 6JMW
- Type
- protein
- Length
- 912 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
- BW9, WAA
- Pockets
- 8 · 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 cytochrome P450/NADPH--P450 reductase (EC 1.14.14.1, 1.6.2.4) | protein | 456 | 55% helix, 11% strand | P14779 |
Ligands and binding sites
- BW9 · Chromium Protoporphyrin IX · ligand · 2 copies · chains A, B
- WAA · (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 10 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 872 | 0.86 | 0.88 | 86 | BW9, WAA |
| 2 | 1066 | 0.85 | 0.86 | 111 | BW9, WAA, GOL |
| 3 | 709 | 0.66 | 0.75 | 76 | GOL |
| 4 | 195 | 0.59 | 0.81 | 29 | empty |
| 5 | 275 | 0.52 | 0.74 | 31 | GOL |
Interfaces
1 interface between chains.
- A–B · 893 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 6JMW · Structure of the Chromium Protoporphyrin IX-Reconstituted CYP102A1 Haem Domain with… · 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 6JMW · PDBe 6JMW · UniProt P14779
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