MolNFT v1 · #120679 · protein
Heteroyohimbine synthase THAS2 from catharanthus roseus - complex with NADP+
5H81: “Heteroyohimbine synthase THAS2 from catharanthus roseus - complex with NADP+”. X-ray diffraction, 2 ligands (NAP, ZN), 8 pockets (best druggability 0.78). MolNFT v1 #120679 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 5H81
- Type
- protein
- Length
- 690 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heteroyohimbine synthase THAS2
- Ligands
- NAP, ZN
- Pockets
- 8 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heteroyohimbine synthase THAS2 | protein | 336 | 30% helix, 27% strand | — |
| B | Heteroyohimbine synthase THAS2 | protein | 354 | 30% helix, 28% strand | — |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 625 | 0.78 | 0.83 | 63 | NAP |
| 2 | 722 | 0.77 | 0.81 | 78 | NAP |
| 3 | 183 | 0.54 | 0.79 | 20 | empty |
| 4 | 264 | 0.51 | 0.74 | 27 | empty |
| 5 | 111 | 0.44 | 0.78 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1253 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 5H81 · Heteroyohimbine synthase THAS2 from catharanthus roseus - complex with NADP+ · 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
- Elsewhere: RCSB PDB 5H81 · PDBe 5H81
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