Research workbench
Crystal structure of SCP2 thiolase from leishmania mexicana: the C123S mutant.
Analyse Crystal structure of SCP2 thiolase from leishmania mexicana: the C123S mutant. in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3ZBL
- Type
- protein
- Length
- 858 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-ketoacyl-CoA thiolase-like protein
- EC
- 2.3.1.16
- UniProt
- E9AW84
- Ligands
- CL
- Pockets
- 9 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 3-ketoacyl-CoA thiolase-like protein (EC 2.3.1.16) | protein | 429 | 39% helix, 17% strand | E9AW84 |
Ligands and binding sites
- CL · Chloride ion · ion · 2 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 15 copies · chains A, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 340 | 0.72 | 0.84 | 44 | CL, DMS |
| 2 | 363 | 0.72 | 0.83 | 42 | CL, DMS |
| 3 | 145 | 0.56 | 0.82 | 27 | DMS |
| 4 | 143 | 0.56 | 0.82 | 29 | DMS |
| 5 | 71 | 0.41 | 0.79 | 15 | MPD |
Interfaces
1 interface between chains.
- A–B · 2468 Ų buried · 54 hydrogen bonds · protein-protein
Compared structures
- 3ZBL · Crystal structure of SCP2 thiolase from Leishmania mexicana: The C123S mutant. · 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 E9AW84
- Elsewhere: RCSB PDB 3ZBL · PDBe 3ZBL · UniProt E9AW84
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