MolNFT v1 · #22725 · protein
Crystal structure of a type III polyketide synthase PKS18 from mycobacterium tuberculosis
1TED: “Crystal structure of a type III polyketide synthase PKS18 from mycobacterium tuberculosis”. X-ray diffraction, 1 ligand (MYR), 20 pockets (best druggability 0.81). MolNFT v1 #22725 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1TED
- Type
- protein
- Length
- 1,454 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- PKS18
- EC
- 2.3.1.74
- UniProt
- Q7D8I1
- Ligands
- MYR
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | PKS18 (EC 2.3.1.74) | protein | 368 | 40% helix, 26% strand | Q7D8I1 |
| B, D | PKS18 (EC 2.3.1.74) | protein | 359 | 43% helix, 27% strand | Q7D8I1 |
Ligands and binding sites
- MYR · Myristic acid · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1169 | 0.81 | 0.82 | 111 | empty |
| 2 | 184 | 0.78 | 0.93 | 50 | MYR |
| 3 | 225 | 0.78 | 0.91 | 54 | MYR |
| 4 | 389 | 0.77 | 0.87 | 68 | MYR |
| 5 | 404 | 0.76 | 0.86 | 64 | MYR |
Interfaces
4 interfaces between chains.
- A–B · 2446 Ų buried · 24 hydrogen bonds · protein-protein
- C–D · 2446 Ų buried · 23 hydrogen bonds · protein-protein
- A–C · 880 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 114 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 1TED · Crystal structure of a type III polyketide synthase PKS18 from Mycobacterium tuberculosis · 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 Q7D8I1
- Elsewhere: RCSB PDB 1TED · PDBe 1TED · UniProt Q7D8I1
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