MolNFT v1 · #66428 · protein
Crystal structure of mycobacterium tuberculosis leua complexed with citrate and MN2+
3HQ1 · 2-isopropylmalate synthase: “Crystal structure of mycobacterium tuberculosis leua complexed with citrate and MN2+”. X-ray diffraction, 2 ligands (MN, CL), 20 pockets (best druggability 0.87). MolNFT v1 #66428 on GenesisL1: 3D…
- PDB
- 3HQ1
- Type
- protein
- Length
- 1,149 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
- MN, CL
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 2-isopropylmalate synthase (EC 2.3.3.13) | protein | 573 | 42% helix, 21% strand | P96420 |
| B | 2-isopropylmalate synthase (EC 2.3.3.13) | protein | 576 | 42% helix, 22% strand | P96420 |
Ligands and binding sites
- MN · Manganese (II) ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
- FLC · Citrate anion · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 327 | 0.87 | 0.97 | 47 | GOL |
| 2 | 117 | 0.77 | 0.96 | 27 | empty |
| 3 | 111 | 0.76 | 0.96 | 25 | empty |
| 4 | 176 | 0.76 | 0.92 | 44 | empty |
| 5 | 290 | 0.70 | 0.84 | 43 | MN, FLC |
Interfaces
1 interface between chains.
- A–B · 7978 Ų buried · 134 hydrogen bonds · protein-protein
Compared structures
- 3HQ1 · Crystal structure of Mycobacterium tuberculosis LeuA complexed with citrate and Mn2+ · 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 3HQ1 · PDBe 3HQ1 · UniProt P96420
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