MolNFT v1 · #60548 · protein
Atomic resolution structures of escherichia COLI and bacillis anthracis malate synthase a: comparison with isoform G and implications for structure based drug design
3CV1: “Atomic resolution structures of escherichia COLI and bacillis anthracis malate synthase a: comparison with…”. X-ray diffraction, 1 ligand (CA), 5 pockets (best druggability 0.75). MolNFT v1 #60548 on GenesisL1: 3D structure, binding…
- PDB
- 3CV1
- Type
- protein
- Length
- 529 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Malate synthase a
- EC
- 2.3.3.9
- UniProt
- P08997
- Ligands
- CA
- Pockets
- 5 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Malate synthase a (EC 2.3.3.9) | protein | 529 | 50% helix, 13% strand | P08997 |
Ligands and binding sites
- CA · Calcium ion · metal · 2 copies · chains A
- ACT · Acetate ion · additive · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 440 | 0.75 | 0.84 | 55 | CA |
| 2 | 292 | 0.64 | 0.81 | 42 | empty |
| 3 | 130 | 0.47 | 0.78 | 20 | empty |
| 4 | 51 | 0.39 | 0.81 | 15 | empty |
| 5 | 76 | 0.38 | 0.77 | 16 | empty |
Compared structures
- 3CV1 · Atomic Resolution Structures of Escherichia coli and Bacillis anthracis Malate Synthase… · the same entry in another collection · chain A against A, TM-score 1.00
- P08997 · AlphaFold monomer V2.0 prediction for malate synthase a (P08997) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P08997
- Elsewhere: RCSB PDB 3CV1 · PDBe 3CV1 · UniProt P08997
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