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Acyltransferase domain of the polyketide synthase ppsc of mycobacterium tuberculosis
Analyse Acyltransferase domain of the polyketide synthase ppsc of mycobacterium… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7AHB
- Type
- protein
- Length
- 658 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phthiocerol synthesis polyketide synthase type I ppsc
- EC
- 2.3.1.292
- UniProt
- P96202
- Ligands
- NA, SCN, SO4
- Pockets
- 7 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phthiocerol synthesis polyketide synthase type I ppsc (EC 2.3.1.292) | protein | 329 | 46% helix, 12% strand | P96202 |
| B | Phthiocerol synthesis polyketide synthase type I ppsc (EC 2.3.1.292) | protein | 329 | 46% helix, 13% strand | P96202 |
Ligands and binding sites
- NA · Sodium ion · metal · 8 copies · chains A, B
- SCN · Thiocyanate ion · ion · 18 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 830 | 0.74 | 0.78 | 90 | GOL, SCN, NA |
| 2 | 272 | 0.69 | 0.84 | 48 | SCN |
| 3 | 125 | 0.66 | 0.89 | 35 | SCN |
| 4 | 97 | 0.47 | 0.80 | 18 | empty |
| 5 | 56 | 0.46 | 0.84 | 18 | SCN |
Interfaces
1 interface between chains.
- A–B · 517 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 7AHB · Acyltransferase domain of the polyketide synthase PpsC of Mycobacterium tuberculosis · the same entry in another collection · chain A against A, TM-score 1.00
- P96202 · AlphaFold monomer V2.0 prediction for PHENOLPHTHIOCEROL/PHTHIOCEROL polyketide synthase… · a predicted model of the same protein · chain A against A, TM-score 0.93
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 P96202
- Elsewhere: RCSB PDB 7AHB · PDBe 7AHB · UniProt P96202
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