Research workbench
Crystal structure of mycobacterium tuberculosis leua complexed with bromopyruvate
Analyse Crystal structure of mycobacterium tuberculosis leua complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3HPZ
- Type
- protein
- Length
- 1,147 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
- BPV, ZN, CL
- 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 | 571 | 41% helix, 21% strand | P96420 |
| B | 2-isopropylmalate synthase (EC 2.3.3.13) | protein | 576 | 41% helix, 22% strand | P96420 |
Ligands and binding sites
- BPV · Bromopyruvate · ligand · chains B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 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, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 287 | 0.86 | 0.97 | 42 | GOL |
| 2 | 145 | 0.79 | 0.96 | 30 | empty |
| 3 | 143 | 0.79 | 0.96 | 31 | empty |
| 4 | 64 | 0.72 | 0.97 | 26 | empty |
| 5 | 59 | 0.71 | 0.98 | 23 | CL |
Interfaces
1 interface between chains.
- A–B · 7878 Ų buried · 120 hydrogen bonds · protein-protein
Compared structures
- 3HPZ · Crystal structure of Mycobacterium tuberculosis LeuA complexed with bromopyruvate · 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 3HPZ · PDBe 3HPZ · UniProt P96420
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