Research workbench
Alpha-humulene synthase ASR6 from sarocladium schorii in complex with thiolodiphosphate and a cyclized reaction product.
Analyse Alpha-humulene synthase ASR6 from sarocladium schorii in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7OC4
- Type
- protein
- Length
- 775 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-humulene synthase ASR6
- EC
- 4.2.3.104
- UniProt
- A0A2U8U2L5
- Ligands
- PIS, V8Z, MG, ZN
- Pockets
- 10 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 59% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alpha-humulene synthase ASR6 (EC 4.2.3.104) | protein | 389 | 58% helix, 1% strand | A0A2U8U2L5 |
| B | Alpha-humulene synthase ASR6 (EC 4.2.3.104) | protein | 386 | 61% helix, 1% strand | A0A2U8U2L5 |
Ligands and binding sites
- PIS · Trihydrogen thiodiphosphate · ligand · 2 copies · chains A, B
- V8Z · (1E,4E,8E)-2,6,6,9-Tetramethyl-1,4-8-cycloundecatriene · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 6 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- BU3 · (R,R)-2,3-butanediol · additive · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 259 | 0.76 | 0.90 | 39 | PIS, V8Z, MG |
| 2 | 429 | 0.69 | 0.81 | 39 | PIS, V8Z, MG |
| 3 | 52 | 0.64 | 0.95 | 21 | empty |
| 4 | 113 | 0.63 | 0.88 | 32 | empty |
| 5 | 138 | 0.48 | 0.78 | 23 | BU3 |
Interfaces
1 interface between chains.
- A–B · 2569 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 7OC4 · Alpha-humulene synthase AsR6 from Sarocladium schorii in complex with thiolodiphosphate… · 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 A0A2U8U2L5
- Elsewhere: RCSB PDB 7OC4 · PDBe 7OC4 · UniProt A0A2U8U2L5
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.