MolNFT v1 · #144273 · protein
Crystal structure of mutant 2-methylcitrate synthase MCSAG419A from aspergillus fumigatus.
6BOL · 2-methylcitrate synthase, mitochondrial: “Crystal structure of mutant 2-methylcitrate synthase MCSAG419A from aspergillus fumigatus.”. X-ray diffraction, 3 ligands (OAA, PO4, CL), 7 pockets (best druggability 0.75). MolNFT v1…
- PDB
- 6BOL
- Type
- protein
- Length
- 867 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-methylcitrate synthase, mitochondrial
- EC
- 2.3.3.5, 2.3.3.16
- UniProt
- B0YD89
- Ligands
- OAA, PO4, CL
- Pockets
- 7 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 63% helix, 6% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | 2-methylcitrate synthase, mitochondrial (EC 2.3.3.5, 2.3.3.16) | protein | 434 | 63% helix, 6% strand | B0YD89 |
| A | 2-methylcitrate synthase, mitochondrial (EC 2.3.3.5, 2.3.3.16) | protein | 433 | 62% helix, 6% strand | B0YD89 |
Ligands and binding sites
- OAA · Oxaloacetate ion · ligand · 2 copies · chains B, A
- PO4 · Phosphate ion · ion · 3 copies · chains B, A
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 852 | 0.75 | 0.79 | 86 | PO4 |
| 2 | 475 | 0.68 | 0.79 | 45 | empty |
| 3 | 197 | 0.56 | 0.80 | 29 | empty |
| 4 | 63 | 0.35 | 0.77 | 13 | CL |
| 5 | 62 | 0.34 | 0.77 | 11 | empty |
Interfaces
1 interface between chains.
- B–A · 4357 Ų buried · 45 hydrogen bonds · protein-protein
Compared structures
- 6BOL · Crystal structure of mutant 2-methylcitrate synthase mcsAG419A from Aspergillus fumigatus. · the same entry in another collection · chain B against B, TM-score 1.00
- B0YD89 · AlphaFold monomer V2.0 prediction for 2-methylcitrate synthase, mitochondrial (B0YD89) · a predicted model of the same protein · 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 B0YD89
- Elsewhere: RCSB PDB 6BOL · PDBe 6BOL · UniProt B0YD89
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