MolNFT v1 · #182214 · protein
Crystal structure of a surface mutant of human fetal-specific CYP3A7 bound to dithiothreitol
7MK8 · Isoform 2 of cytochrome P450 3A7: “Crystal structure of a surface mutant of human fetal-specific CYP3A7 bound to dithiothreitol”. X-ray diffraction, 3 ligands (HEM, DTV, SO4), 13 pockets (best druggability 0.85). MolNFT v1 #182214…
- PDB
- 7MK8
- Type
- protein
- Length
- 927 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isoform 2 of cytochrome P450 3A7
- EC
- 1.14.14.1
- Ligands
- HEM, DTV, SO4
- Pockets
- 13 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 53% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isoform 2 of cytochrome P450 3A7 (EC 1.14.14.1) | protein | 462 | 53% helix, 10% strand | — |
| B | Isoform 2 of cytochrome P450 3A7 (EC 1.14.14.1) | protein | 465 | 53% helix, 9% strand | — |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- DTV · (2S,3S)-1,4-dimercaptobutane-2,3-diol · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1133 | 0.85 | 0.85 | 88 | HEM, DTV |
| 2 | 1183 | 0.85 | 0.85 | 91 | HEM, DTV |
| 3 | 457 | 0.73 | 0.83 | 47 | empty |
| 4 | 317 | 0.58 | 0.77 | 34 | empty |
| 5 | 97 | 0.53 | 0.84 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 490 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 7MK8 · Crystal structure of a surface mutant of human fetal-specific CYP3A7 bound to… · 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
- Elsewhere: RCSB PDB 7MK8 · PDBe 7MK8
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