MolNFT v1 · #128204 · protein
Structure of the dehydratase domain of ppsc from mycobacterium tuberculosis in complex with C12:1-CoA
5NJI · PHTHIOCEROL/PHENOLPHTHIOCEROL synthesis polyketide synthase…: “Structure of the dehydratase domain of ppsc from mycobacterium tuberculosis in complex with C12:1-CoA”. X-ray diffraction, 1 ligand (8Z2), 1 pocket (best druggability…
- PDB
- 5NJI
- Type
- protein
- Length
- 266 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- PHTHIOCEROL/PHENOLPHTHIOCEROL synthesis polyketide synthase type I ppsc
- EC
- 2.3.1.41
- UniProt
- Q7TXL8
- Ligands
- 8Z2
- Pockets
- 1 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 21% helix, 43% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | PHTHIOCEROL/PHENOLPHTHIOCEROL synthesis polyketide synthase type I ppsc (EC 2.3.1.41) | protein | 266 | 21% helix, 43% strand | Q7TXL8 |
Ligands and binding sites
- 8Z2 · ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (~{E})-dodec-2-enethioate · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 245 | 0.80 | 0.92 | 42 | 8Z2 |
Compared structures
- 5NJI · Structure of the dehydratase domain of PpsC from Mycobacterium tuberculosis in complex… · the same entry in another collection · chain A against A, TM-score 1.00
- Q7TXL8 · AlphaFold monomer V2.0 prediction for PHENOLPHTHIOCEROL/PHTHIOCEROL polyketide synthase… · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q7TXL8
- Elsewhere: RCSB PDB 5NJI · PDBe 5NJI · UniProt Q7TXL8
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