MolNFT v1 · #64674 · protein
2.2A crystal structure of 7-alpha-hydroxysteroid dehydrogenase from brucella melitensis
3GAF: “2.2A crystal structure of 7-alpha-hydroxysteroid dehydrogenase from brucella melitensis”. X-ray diffraction, 19 pockets (best druggability 0.81). MolNFT v1 #64674 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3GAF
- Type
- protein
- Length
- 1,956 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 7-alpha-hydroxysteroid dehydrogenase
- EC
- 1.1.1.159
- UniProt
- Q8YIN7
- Pockets
- 19 · best druggability 0.81
Structure
x-ray diffraction · 8 distinct chains · 48% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 7-alpha-hydroxysteroid dehydrogenase (EC 1.1.1.159) | protein | 249 | 50% helix, 16% strand | Q8YIN7 |
| B | 7-alpha-hydroxysteroid dehydrogenase (EC 1.1.1.159) | protein | 243 | 48% helix, 16% strand | Q8YIN7 |
| C | 7-alpha-hydroxysteroid dehydrogenase (EC 1.1.1.159) | protein | 243 | 47% helix, 16% strand | Q8YIN7 |
| D | 7-alpha-hydroxysteroid dehydrogenase (EC 1.1.1.159) | protein | 245 | 48% helix, 17% strand | Q8YIN7 |
| E | 7-alpha-hydroxysteroid dehydrogenase (EC 1.1.1.159) | protein | 243 | 48% helix, 16% strand | Q8YIN7 |
| F | 7-alpha-hydroxysteroid dehydrogenase (EC 1.1.1.159) | protein | 246 | 48% helix, 16% strand | Q8YIN7 |
| G | 7-alpha-hydroxysteroid dehydrogenase (EC 1.1.1.159) | protein | 246 | 46% helix, 16% strand | Q8YIN7 |
| H | 7-alpha-hydroxysteroid dehydrogenase (EC 1.1.1.159) | protein | 241 | 47% helix, 18% strand | Q8YIN7 |
Pockets
19 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 958 | 0.81 | 0.83 | 93 | empty |
| 2 | 1195 | 0.78 | 0.80 | 100 | empty |
| 3 | 513 | 0.77 | 0.85 | 59 | empty |
| 4 | 481 | 0.64 | 0.77 | 47 | empty |
| 5 | 91 | 0.48 | 0.82 | 18 | empty |
Interfaces
14 interfaces between chains.
- G–H · 1583 Ų buried · 18 hydrogen bonds · protein-protein
- D–E · 1570 Ų buried · 18 hydrogen bonds · protein-protein
- B–C · 1568 Ų buried · 16 hydrogen bonds · protein-protein
- A–F · 1556 Ų buried · 19 hydrogen bonds · protein-protein
- F–H · 1524 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 3GAF · 2.2A Crystal Structure of 7-Alpha-Hydroxysteroid Dehydrogenase from Brucella Melitensis · 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 Q8YIN7
- Elsewhere: RCSB PDB 3GAF · PDBe 3GAF · UniProt Q8YIN7
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