MolNFT v1 · #66424 · protein
Crystal structure of mycobacterium tuberculosis leua active site domain 1-425 (truncation mutant DELTA:426-644)
3HPX · 2-isopropylmalate synthase: “Crystal structure of mycobacterium tuberculosis leua active site domain 1-425 (truncation mutant…”. X-ray diffraction, 1 ligand (NI), 13 pockets (best druggability 0.86). MolNFT v1 #66424 on GenesisL1…
- PDB
- 3HPX
- Type
- protein
- Length
- 815 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
- NI
- Pockets
- 13 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 2-isopropylmalate synthase (EC 2.3.3.13) | protein | 407 | 43% helix, 15% strand | P96420 |
| B | 2-isopropylmalate synthase (EC 2.3.3.13) | protein | 408 | 44% helix, 15% strand | P96420 |
Ligands and binding sites
- NI · Nickel (II) 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
13 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 308 | 0.86 | 0.96 | 42 | GOL |
| 2 | 134 | 0.79 | 0.96 | 30 | empty |
| 3 | 114 | 0.78 | 0.97 | 25 | empty |
| 4 | 252 | 0.74 | 0.88 | 40 | empty |
| 5 | 70 | 0.72 | 0.96 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 5971 Ų buried · 102 hydrogen bonds · protein-protein
Compared structures
- 3HPX · Crystal structure of Mycobacterium tuberculosis LeuA active site domain 1-425 (truncation… · 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 3HPX · PDBe 3HPX · UniProt P96420
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