Research workbench
Crystal structure of mycobacterium tuberculosis PKS11 in complex with polyketide intermediates and evidence that it synthesize alkylpyrones
Analyse Crystal structure of mycobacterium tuberculosis PKS11 in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4JAR
- Type
- protein
- Length
- 1,409 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-pyrone synthesis polyketide synthase-like PKS11
- EC
- 2.3.1.-
- UniProt
- O06587
- Pockets
- 12 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D | Alpha-pyrone synthesis polyketide synthase-like PKS11 (EC 2.3.1.-) | protein | 352 | 45% helix, 24% strand | O06587 |
| B | Alpha-pyrone synthesis polyketide synthase-like PKS11 (EC 2.3.1.-) | protein | 353 | 45% helix, 26% strand | O06587 |
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 414 | 0.81 | 0.89 | 57 | empty |
| 2 | 393 | 0.81 | 0.89 | 55 | empty |
| 3 | 436 | 0.81 | 0.88 | 58 | empty |
| 4 | 396 | 0.80 | 0.88 | 53 | empty |
| 5 | 1088 | 0.77 | 0.80 | 86 | empty |
Interfaces
5 interfaces between chains.
- C–D · 2146 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 2122 Ų buried · 12 hydrogen bonds · protein-protein
- A–D · 542 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 321 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 232 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4JAR · Crystal structure of mycobacterium tuberculosis pks11 in complex with polyketide… · 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 O06587
- Elsewhere: RCSB PDB 4JAR · PDBe 4JAR · UniProt O06587
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