MolNFT v1 · #87631 · protein
Crystal structure of M. tuberculosis C171Q kasa in complex with TLM3
4C6Z · 3-oxoacyl-[acyl-carrier-protein] synthase 1: “Crystal structure of M. tuberculosis C171Q kasa in complex with TLM3”. X-ray diffraction, 3 ligands (TLE, M7U, K), 8 pockets (best druggability 0.79). MolNFT v1 #87631 on GenesisL1: 3D…
- PDB
- 4C6Z
- Type
- protein
- Length
- 828 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
- TLE, M7U, K
- Pockets
- 8 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 3-oxoacyl-[acyl-carrier-protein] synthase 1 (EC 2.3.1.41) | protein | 414 | 39% helix, 21% strand | I6Y8T4 |
Ligands and binding sites
- TLE · (5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one · 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 · 9 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 445 | 0.79 | 0.87 | 44 | M7U, EDO |
| 2 | 501 | 0.78 | 0.85 | 53 | M7U |
| 3 | 207 | 0.76 | 0.90 | 39 | TLE |
| 4 | 189 | 0.74 | 0.90 | 36 | TLE |
| 5 | 96 | 0.36 | 0.74 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 3270 Ų buried · 42 hydrogen bonds · protein-protein
Compared structures
- 4C6Z · Crystal structure of M. tuberculosis C171Q KasA in complex with TLM3 · the same entry in another collection · chain B against B, 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 4C6Z · PDBe 4C6Z · UniProt I6Y8T4
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