MolNFT v1 · #66420 · protein
Crystal structure of mycobacterium tuberculosis leua complexed with ketoisocaproate (kic)
3HPS · 2-isopropylmalate synthase: “Crystal structure of mycobacterium tuberculosis leua complexed with ketoisocaproate (kic)”. X-ray diffraction, 3 ligands (LEU, COI, ZN), 19 pockets (best druggability 0.86). MolNFT v1 #66420 on…
- PDB
- 3HPS
- Type
- protein
- Length
- 1,152 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, COI, ZN
- Pockets
- 19 · best druggability 0.86
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 | 575 | 42% 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
- COI · 2-oxo-4-methylpentanoic acid · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, 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
19 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 292 | 0.86 | 0.97 | 40 | GOL |
| 2 | 137 | 0.79 | 0.97 | 30 | empty |
| 3 | 128 | 0.78 | 0.96 | 30 | empty |
| 4 | 64 | 0.72 | 0.97 | 26 | empty |
| 5 | 366 | 0.68 | 0.81 | 47 | COI |
Interfaces
1 interface between chains.
- A–B · 8145 Ų buried · 137 hydrogen bonds · protein-protein
Compared structures
- 3HPS · Crystal structure of Mycobacterium tuberculosis LeuA complexed with ketoisocaproate (KIC) · 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 3HPS · PDBe 3HPS · UniProt P96420
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