MolNFT v1 · #177470 · protein
Crystal structure of kred F147L/L153Q/Y190P variant and methyl methacrylate complex
7EJJ · 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase: “Crystal structure of kred F147L/L153Q/Y190P variant and methyl methacrylate complex”. X-ray diffraction, 3 ligands (J69, NAP, MG), 12 pockets (best druggability 0.85). MolNFT v1…
- PDB
- 7EJJ
- Type
- protein
- Length
- 1,000 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase
- UniProt
- Q6WVP7
- Ligands
- J69, NAP, MG
- Pockets
- 12 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | protein | 250 | 47% helix, 16% strand | Q6WVP7 |
Ligands and binding sites
- J69 · methyl 2-methylprop-2-enoate · ligand · 4 copies · chains A, B, C, D
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 2 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 657 | 0.85 | 0.89 | 52 | empty |
| 2 | 723 | 0.80 | 0.84 | 69 | J69, NAP |
| 3 | 534 | 0.79 | 0.85 | 54 | J69, NAP |
| 4 | 535 | 0.79 | 0.85 | 50 | J69, NAP |
| 5 | 572 | 0.78 | 0.85 | 53 | J69, NAP |
Interfaces
6 interfaces between chains.
- B–D · 1689 Ų buried · 24 hydrogen bonds · protein-protein
- A–C · 1682 Ų buried · 22 hydrogen bonds · protein-protein
- B–C · 1610 Ų buried · 18 hydrogen bonds · protein-protein
- A–D · 1599 Ų buried · 19 hydrogen bonds · protein-protein
- C–D · 310 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 7EJJ · Crystal structure of KRED F147L/L153Q/Y190P variant and methyl methacrylate complex · 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 Q6WVP7
- Elsewhere: RCSB PDB 7EJJ · PDBe 7EJJ · UniProt Q6WVP7
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