MolNFT v1 · #66327 · protein
Crystal structure of 2-dehydropantoate 2-reductase from geobacter metallireducens gs-15
3HN2: “Crystal structure of 2-dehydropantoate 2-reductase from geobacter metallireducens gs-15”. X-ray diffraction, 16 pockets (best druggability 0.82). MolNFT v1 #66327 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3HN2
- Type
- protein
- Length
- 1,207 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-dehydropantoate 2-reductase
- EC
- 1.1.1.169
- UniProt
- Q39SB2
- Pockets
- 16 · best druggability 0.82
Structure
x-ray diffraction · 3 distinct chains · 48% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 2-dehydropantoate 2-reductase (EC 1.1.1.169) | protein | 302 | 48% helix, 17% strand | Q39SB2 |
| B, C | 2-dehydropantoate 2-reductase (EC 1.1.1.169) | protein | 302 | 48% helix, 19% strand | Q39SB2 |
| D | 2-dehydropantoate 2-reductase (EC 1.1.1.169) | protein | 301 | 48% helix, 19% strand | Q39SB2 |
Pockets
16 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 801 | 0.82 | 0.85 | 86 | empty |
| 2 | 1035 | 0.82 | 0.83 | 116 | empty |
| 3 | 260 | 0.75 | 0.89 | 44 | empty |
| 4 | 385 | 0.63 | 0.78 | 43 | empty |
| 5 | 371 | 0.63 | 0.78 | 46 | empty |
Interfaces
3 interfaces between chains.
- A–B · 879 Ų buried · 9 hydrogen bonds · protein-protein
- C–D · 637 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 509 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 3HN2 · Crystal structure of 2-dehydropantoate 2-reductase FROM Geobacter metallireducens GS-15 · 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 Q39SB2
- Elsewhere: RCSB PDB 3HN2 · PDBe 3HN2 · UniProt Q39SB2
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