Research workbench
Crystal structure of mycolic acid cyclopropane synthase CMAA2 complexed with sah and dddmab
Analyse Crystal structure of mycolic acid cyclopropane synthase CMAA2 complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1KPI
- Type
- protein
- Length
- 291 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyclopropane-fatty-acyl-phospholipid synthase 2
- EC
- 2.1.1.79
- UniProt
- P0A5P0
- Ligands
- SAH, 10A, SO4, CO3
- Pockets
- 3 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclopropane-fatty-acyl-phospholipid synthase 2 (EC 2.1.1.79) | protein | 291 | 50% helix, 15% strand | P0A5P0 |
Ligands and binding sites
- SAH · S-adenosyl-L-homocysteine · ligand · chains A
- 10A · Didecyl-dimethyl-ammonium · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- CO3 · Carbonate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 446 | 0.84 | 0.91 | 65 | CO3, SAH, 10A |
| 2 | 56 | 0.32 | 0.77 | 16 | empty |
| 3 | 55 | 0.25 | 0.72 | 11 | empty |
Compared structures
- 1KPI · Crystal Structure of mycolic acid cyclopropane synthase CmaA2 complexed with SAH and… · 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 P0A5P0
- Elsewhere: RCSB PDB 1KPI · PDBe 1KPI · UniProt P0A5P0
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