Research workbench
X-ray structure of the nucleotide-binding subdomain of the enoylreductase domain of ppsc from mycobacterium tuberculosis
Analyse X-ray structure of the nucleotide-binding subdomain of the enoylreductase… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4OKI
- Type
- protein
- Length
- 360 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phthiocerol synthesis polyketide synthase type I ppsc
- EC
- 2.3.1.41
- UniProt
- P96202
- Ligands
- NA
- Pockets
- 4 · best druggability 0.57
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phthiocerol synthesis polyketide synthase type I ppsc (EC 2.3.1.41) | protein | 181 | 49% helix, 20% strand | P96202 |
| B | Phthiocerol synthesis polyketide synthase type I ppsc (EC 2.3.1.41) | protein | 179 | 46% helix, 20% strand | P96202 |
Ligands and binding sites
- NA · Sodium ion · metal · 7 copies · chains A, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 173 | 0.57 | 0.81 | 30 | NA |
| 2 | 134 | 0.56 | 0.83 | 24 | empty |
| 3 | 148 | 0.42 | 0.75 | 25 | NA |
| 4 | 75 | 0.32 | 0.74 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 1220 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 4OKI · X-ray structure of the nucleotide-binding subdomain of the enoylreductase domain of PpsC… · 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 0.95
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 4OKI · PDBe 4OKI · UniProt P96202
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