MolNFT v1 · #111396 · protein
Crystal structure of mycobacterium tuberculosis ketol-acid reductoisomerase in complex with MG2+
4YPO: “Crystal structure of mycobacterium tuberculosis ketol-acid reductoisomerase in complex with MG2+”. X-ray diffraction, 3 ligands (MG, NA, CL), 2 pockets (best druggability 0.75). MolNFT v1 #111396 on GenesisL1: 3D structure, binding…
- PDB
- 4YPO
- Type
- protein
- Length
- 650 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ketol-acid reductoisomerase
- EC
- 1.1.1.86
- UniProt
- A0A045K7J0
- Ligands
- MG, NA, CL
- Pockets
- 2 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 61% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Ketol-acid reductoisomerase (EC 1.1.1.86) | protein | 325 | 61% helix, 12% strand | A0A045K7J0 |
Ligands and binding sites
- MG · Magnesium ion · metal · 13 copies · chains A, B
- NA · Sodium ion · metal · chains B
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 611 | 0.75 | 0.82 | 64 | MG |
| 2 | 582 | 0.75 | 0.82 | 49 | MG, CL |
Interfaces
1 interface between chains.
- A–B · 5747 Ų buried · 48 hydrogen bonds · protein-protein
Compared structures
- 4YPO · Crystal structure of Mycobacterium tuberculosis ketol-acid reductoisomerase in complex… · 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 A0A045K7J0
- Elsewhere: RCSB PDB 4YPO · PDBe 4YPO · UniProt A0A045K7J0
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