MolNFT v1 · #31553 · protein
3-isopropylmalate dehydrogenase from the moderate facultative thermophile, bacillus coagulans
2AYQ: “3-isopropylmalate dehydrogenase from the moderate facultative thermophile, bacillus coagulans”. X-ray diffraction, 4 pockets (best druggability 0.62). MolNFT v1 #31553 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2AYQ
- Type
- protein
- Length
- 713 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-isopropylmalate dehydrogenase
- EC
- 1.1.1.85
- UniProt
- P12010
- Pockets
- 4 · best druggability 0.62
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-isopropylmalate dehydrogenase (EC 1.1.1.85) | protein | 356 | 44% helix, 22% strand | P12010 |
| B | 3-isopropylmalate dehydrogenase (EC 1.1.1.85) | protein | 357 | 46% helix, 22% strand | P12010 |
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 118 | 0.62 | 0.87 | 21 | empty |
| 2 | 118 | 0.57 | 0.84 | 20 | empty |
| 3 | 305 | 0.56 | 0.76 | 30 | empty |
| 4 | 247 | 0.53 | 0.76 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 2213 Ų buried · 43 hydrogen bonds · protein-protein
Compared structures
- 2AYQ · 3-isopropylmalate dehydrogenase from the moderate facultative thermophile, bacillus… · the same entry in another collection · chain A against A, TM-score 1.00
- P12010 · AlphaFold monomer V2.0 prediction for 3-isopropylmalate dehydrogenase (P12010) · a predicted model of the same protein · chain A against A, TM-score 0.95
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 P12010
- Elsewhere: RCSB PDB 2AYQ · PDBe 2AYQ · UniProt P12010
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