MolNFT v1 · #64364 · protein
Structure of putative 2-dehydropantoate 2-reductase from staphylococcus aureus
3G17 · Similar to 2-dehydropantoate 2-reductase: “Structure of putative 2-dehydropantoate 2-reductase from staphylococcus aureus”. X-ray diffraction, 20 pockets (best druggability 0.80). MolNFT v1 #64364 on GenesisL1: 3D structure, binding…
- PDB
- 3G17
- Type
- protein
- Length
- 2,294 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Similar to 2-dehydropantoate 2-reductase
- UniProt
- Q99R37
- Pockets
- 20 · best druggability 0.80
Structure
x-ray diffraction · 6 distinct chains · 47% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Similar to 2-dehydropantoate 2-reductase | protein | 286 | 48% helix, 23% strand | Q99R37 |
| C | Similar to 2-dehydropantoate 2-reductase | protein | 285 | 47% helix, 24% strand | Q99R37 |
| D | Similar to 2-dehydropantoate 2-reductase | protein | 287 | 48% helix, 23% strand | Q99R37 |
| E | Similar to 2-dehydropantoate 2-reductase | protein | 288 | 48% helix, 24% strand | Q99R37 |
| F | Similar to 2-dehydropantoate 2-reductase | protein | 282 | 47% helix, 24% strand | Q99R37 |
| G, H | Similar to 2-dehydropantoate 2-reductase | protein | 290 | 46% helix, 23% strand | Q99R37 |
Pockets
20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 692 | 0.80 | 0.84 | 72 | empty |
| 2 | 1035 | 0.80 | 0.81 | 95 | empty |
| 3 | 1048 | 0.78 | 0.80 | 87 | empty |
| 4 | 778 | 0.78 | 0.82 | 76 | empty |
| 5 | 924 | 0.78 | 0.81 | 78 | empty |
Interfaces
12 interfaces between chains.
- A–E · 1033 Ų buried · 3 hydrogen bonds · protein-protein
- B–F · 1026 Ų buried · 5 hydrogen bonds · protein-protein
- D–G · 1025 Ų buried · 2 hydrogen bonds · protein-protein
- C–H · 1024 Ų buried · 2 hydrogen bonds · protein-protein
- A–B · 998 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 3G17 · Structure of putative 2-dehydropantoate 2-reductase from staphylococcus aureus · the same entry in another collection · chain B against B, 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 Q99R37
- Elsewhere: RCSB PDB 3G17 · PDBe 3G17 · UniProt Q99R37
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