MolNFT v1 · #63730 · protein
Crystal structure of leucine-bound leua from mycobacterium tuberculosis
3FIG · 2-isopropylmalate synthase: “Crystal structure of leucine-bound leua from mycobacterium tuberculosis”. X-ray diffraction, 2 ligands (LEU, ZN), 15 pockets (best druggability 0.87). MolNFT v1 #63730 on GenesisL1: 3D structure, binding…
- PDB
- 3FIG
- Type
- protein
- Length
- 1,151 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-isopropylmalate synthase
- EC
- 2.3.3.13
- UniProt
- P96420
- Ligands
- LEU, ZN
- Pockets
- 15 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 2-isopropylmalate synthase (EC 2.3.3.13) | protein | 574 | 41% helix, 21% strand | P96420 |
| B | 2-isopropylmalate synthase (EC 2.3.3.13) | protein | 577 | 41% helix, 21% strand | P96420 |
Ligands and binding sites
- LEU · Leucine · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 328 | 0.87 | 0.97 | 48 | GOL |
| 2 | 131 | 0.78 | 0.96 | 30 | empty |
| 3 | 119 | 0.78 | 0.97 | 30 | empty |
| 4 | 63 | 0.72 | 0.98 | 26 | empty |
| 5 | 354 | 0.70 | 0.83 | 51 | empty |
Interfaces
1 interface between chains.
- A–B · 8134 Ų buried · 141 hydrogen bonds · protein-protein
Compared structures
- 3FIG · Crystal Structure of Leucine-bound LeuA from Mycobacterium tuberculosis · 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 P96420
- Elsewhere: RCSB PDB 3FIG · PDBe 3FIG · UniProt P96420
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