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Crystal structure of M. tuberculosis C171Q kasa in complex with thiolactomycin (tlm)
Analyse Crystal structure of M. tuberculosis C171Q kasa in complex with thiolactomycin… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4C6X
- Type
- protein
- Length
- 830 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acyl-carrier-protein] synthase 1
- EC
- 2.3.1.41
- UniProt
- I6Y8T4
- Ligands
- TLM, M7U, K
- Pockets
- 7 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 3-oxoacyl-[acyl-carrier-protein] synthase 1 (EC 2.3.1.41) | protein | 415 | 39% helix, 20% strand | I6Y8T4 |
Ligands and binding sites
- TLM · Thiolactomycin · ligand · 2 copies · chains A, B
- M7U · (2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate · ligand · 2 copies · chains A, B
- K · Potassium ion · metal · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 424 | 0.79 | 0.87 | 43 | M7U |
| 2 | 442 | 0.78 | 0.86 | 49 | M7U |
| 3 | 187 | 0.72 | 0.89 | 34 | TLM |
| 4 | 171 | 0.71 | 0.89 | 36 | TLM |
| 5 | 142 | 0.42 | 0.74 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 3336 Ų buried · 37 hydrogen bonds · protein-protein
Compared structures
- 4C6X · Crystal structure of M. tuberculosis C171Q KasA in complex with thiolactomycin (TLM) · 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 I6Y8T4
- Elsewhere: RCSB PDB 4C6X · PDBe 4C6X · UniProt I6Y8T4
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