Research workbench
High resolution structure of the third cohesin scac in complex with the scab dockerin with a mutation in the N-terminal helix (in to si) from acetivibrio cellulolyticus displaying a type I interaction.
Analyse High resolution structure of the third cohesin scac in complex with the scab… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4UYP
- Type
- protein
- Length
- 436 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cellulosomal scaffoldin anchoring protein C; Cellulosomal scaffoldin adaptor protein B
- UniProt
- Q7WYN2, Q7WYN3
- Ligands
- CA, SO4
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · 3 distinct chains · 10% helix, 42% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cellulosomal scaffoldin anchoring protein C | protein | 144 | 2% helix, 53% strand | Q7WYN2 |
| B, D | Cellulosomal scaffoldin adaptor protein B | protein | 73 | 42% helix, 0% strand | Q7WYN3 |
| C | Cellulosomal scaffoldin anchoring protein C | protein | 146 | 2% helix, 53% strand | Q7WYN2 |
Ligands and binding sites
- CA · Calcium ion · metal · 4 copies · chains B, D
- SO4 · Sulfate ion · ion · 13 copies · chains A, B, C, D
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 6 copies · chains A, D, C, B
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 3 copies · chains A, B, C, D
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 | 339 | 0.68 | 0.82 | 44 | EPE, MPD |
| 2 | 101 | 0.56 | 0.85 | 22 | MPD |
| 3 | 85 | 0.37 | 0.77 | 19 | SO4 |
| 4 | 70 | 0.34 | 0.76 | 16 | SO4 |
Interfaces
5 interfaces between chains.
- A–C · 1030 Ų buried · 27 hydrogen bonds · protein-protein
- A–D · 822 Ų buried · 15 hydrogen bonds · protein-protein
- B–C · 813 Ų buried · 15 hydrogen bonds · protein-protein
- C–D · 156 Ų buried · 3 hydrogen bonds · protein-protein
- A–B · 154 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4UYP · High resolution structure of the third cohesin ScaC in complex with the ScaB dockerin… · 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 Q7WYN2
- Every structure of UniProt Q7WYN3
- Elsewhere: RCSB PDB 4UYP · PDBe 4UYP · UniProt Q7WYN2 · UniProt Q7WYN3
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