MolNFT v1 · #138638 · protein
Crystal structure HPIC1 W73M/K132M
5WPP · 12-epi-hapalindole C/U synthase: “Crystal structure HPIC1 W73M/K132M”. X-ray diffraction, 1 ligand (CA), 6 pockets (best druggability 0.63). MolNFT v1 #138638 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5WPP
- Type
- protein
- Length
- 397 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 12-epi-hapalindole C/U synthase
- UniProt
- A0A076NBW8
- Ligands
- CA
- Pockets
- 6 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 0% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 12-epi-hapalindole C/U synthase | protein | 199 | 0% helix, 43% strand | A0A076NBW8 |
| B | 12-epi-hapalindole C/U synthase | protein | 198 | 0% helix, 44% strand | A0A076NBW8 |
Ligands and binding sites
- CA · Calcium ion · metal · 10 copies · chains A, B
- PG4 · Tetraethylene glycol · additive · chains A
- PGE · Triethylene glycol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 80 | 0.63 | 0.91 | 27 | empty |
| 2 | 92 | 0.62 | 0.89 | 25 | empty |
| 3 | 181 | 0.53 | 0.78 | 19 | PG4 |
| 4 | 190 | 0.51 | 0.76 | 20 | PGE |
| 5 | 202 | 0.46 | 0.74 | 36 | empty |
Interfaces
1 interface between chains.
- A–B · 948 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 5WPP · Crystal structure HpiC1 W73M/K132M · 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 A0A076NBW8
- Elsewhere: RCSB PDB 5WPP · PDBe 5WPP · UniProt A0A076NBW8
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