MolNFT v1 · #12718 · protein
Crystal structure of mycolic acid cyclopropane synthase CMAA2 complexed with sah and dddmab
1KPI · Cyclopropane-fatty-acyl-phospholipid synthase 2: “Crystal structure of mycolic acid cyclopropane synthase CMAA2 complexed with sah and dddmab”. X-ray diffraction, 4 ligands (SAH, 10A, SO4), 3 pockets (best druggability 0.84). MolNFT…
- 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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