MolNFT v1 · #80538 · protein
Crystal structure of a fragment containing the acyltransferase domain of PKS13 from mycobacterium tuberculosis in the orthorhombic apoform at 2.6 a
3TZW · Polyketide synthase PKS13: “Crystal structure of a fragment containing the acyltransferase domain of PKS13 from mycobacterium…”. X-ray diffraction, 1 ligand (SO4), 6 pockets (best druggability 0.59). MolNFT v1 #80538 on GenesisL1…
- PDB
- 3TZW
- Type
- protein
- Length
- 477 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Polyketide synthase PKS13; 12-mer peptide
- EC
- 2.3.1.-
- UniProt
- O53579
- Ligands
- SO4
- Pockets
- 6 · best druggability 0.59
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Polyketide synthase PKS13 (EC 2.3.1.-) | protein | 467 | 47% helix, 13% strand | O53579 |
| D | 12-mer peptide | protein | 10 | 0% helix, 20% strand | — |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 6 copies · chains A, D
- EDO · 1,2-ethanediol · additive · 5 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 150 | 0.59 | 0.83 | 31 | SO4 |
| 2 | 86 | 0.55 | 0.86 | 18 | empty |
| 3 | 193 | 0.49 | 0.76 | 29 | SO4, EDO |
| 4 | 129 | 0.47 | 0.78 | 29 | empty |
| 5 | 187 | 0.46 | 0.75 | 36 | EDO |
Interfaces
1 interface between chains.
- A–D · 454 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3TZW · Crystal structure of a fragment containing the acyltransferase domain of Pks13 from… · 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 O53579
- Elsewhere: RCSB PDB 3TZW · PDBe 3TZW · UniProt O53579
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