MolNFT v1 · #80539 · protein
Crystal structure of a fragment containing the acyltransferase domain of PKS13 from mycobacterium tuberculosis in tetragonal apo form at 2.3 a
3TZX · Polyketide synthase PKS13: “Crystal structure of a fragment containing the acyltransferase domain of PKS13 from mycobacterium…”. X-ray diffraction, 1 ligand (SO4), 11 pockets (best druggability 0.68). MolNFT v1 #80539 on GenesisL1…
- PDB
- 3TZX
- Type
- protein
- Length
- 953 residues
- Chains
- 4
- 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
- 11 · best druggability 0.68
Structure
x-ray diffraction · 4 distinct chains · 48% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Polyketide synthase PKS13 (EC 2.3.1.-) | protein | 465 | 49% helix, 14% strand | O53579 |
| B | Polyketide synthase PKS13 (EC 2.3.1.-) | protein | 467 | 48% helix, 13% strand | O53579 |
| C | 12-mer peptide | protein | 12 | 0% helix, 33% strand | — |
| D | 12-mer peptide | protein | 9 | 0% helix, 0% strand | — |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 149 | 0.68 | 0.88 | 33 | empty |
| 2 | 109 | 0.56 | 0.84 | 21 | GOL |
| 3 | 216 | 0.50 | 0.76 | 27 | empty |
| 4 | 225 | 0.50 | 0.75 | 34 | empty |
| 5 | 164 | 0.47 | 0.76 | 27 | empty |
Interfaces
3 interfaces between chains.
- B–C · 526 Ų buried · 1 hydrogen bond · protein-protein
- A–D · 464 Ų buried · 1 hydrogen bond · protein-protein
- B–D · 21 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3TZX · Crystal structure of a fragment containing the acyltransferase domain of Pks13 from… · 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 O53579
- Elsewhere: RCSB PDB 3TZX · PDBe 3TZX · UniProt O53579
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