Research workbench
Crystal structure of CaDoc0917(R16D)-CaCohA2 complex at pH 5.5
Analyse Crystal structure of CaDoc0917(R16D)-CaCohA2 complex at pH 5.5 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6KGE
- Type
- protein
- Length
- 403 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2
- Source
- Clostridium acetobutylicum ATCC 824
- Molecule
- Probably cellulosomal scaffolding protein, secreted cellulose-binding and cohesin domain…
- UniProt
- Q977Y4, Q97KK2
- Ligands
- CA
- Pockets
- 3 · best druggability 0.55
Structure
x-ray diffraction · resolution 2 · 3 distinct chains · 21% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| C, A | Probably cellulosomal scaffolding protein, secreted cellulose-binding and cohesin domain | protein | 141 | 2% helix, 54% strand | Q977Y4 |
| D | And cellulose-binding endoglucanase family 9 CelL ortholog dockerin domain | protein | 61 | 44% helix, 0% strand | Q97KK2 |
| B | And cellulose-binding endoglucanase family 9 CelL ortholog dockerin domain | protein | 60 | 43% helix, 0% strand | Q97KK2 |
Ligands and binding sites
- CA · Calcium ion · metal · 4 copies · chains D, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 374 | 0.55 | 0.74 | 45 | empty |
| 2 | 113 | 0.42 | 0.77 | 20 | empty |
| 3 | 100 | 0.39 | 0.76 | 21 | empty |
Interfaces
4 interfaces between chains.
- C–D · 700 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 695 Ų buried · 5 hydrogen bonds · protein-protein
- C–B · 176 Ų buried · 3 hydrogen bonds · protein-protein
- D–B · 31 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6KGE · Crystal structure of CADOC0917(R16D)-CACOHA2 complex at pH 5.5 · 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 Q977Y4
- Every structure of UniProt Q97KK2
- Elsewhere: RCSB PDB 6KGE · PDBe 6KGE · UniProt Q977Y4 · UniProt Q97KK2
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