MolNFT v1 · #12392 · protein
The X-ray crystal structure of CEL9G from clostridium cellulolyticum complexed with a thio-oligosaccharide inhibitor
1KFG · Endoglucanase G: “The X-ray crystal structure of CEL9G from clostridium cellulolyticum complexed with a thio-oligosaccharide…”. X-ray diffraction, 6 ligands (SGC, GS1, BGC), 7 pockets (best druggability 0.71). MolNFT v1 #12392 on…
- PDB
- 1KFG
- Type
- protein
- Length
- 1,225 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Endoglucanase G
- EC
- 3.2.1.4
- UniProt
- P37700
- Ligands
- SGC, GS1, BGC, MG, CA, NI
- Pockets
- 7 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Endoglucanase G (EC 3.2.1.4) | protein | 612 | 38% helix, 16% strand | P37700 |
| B | Endoglucanase G (EC 3.2.1.4) | protein | 613 | 38% helix, 16% strand | P37700 |
Ligands and binding sites
- SGC · 4-thio-beta-D-glucopyranose · ligand · 4 copies · chains A, B
- GS1 · 1-thio-beta-D-glucopyranose · ligand · 2 copies · chains A, B
- BGC · beta-D-glucopyranose · sugar · 2 copies · chains A, B
- MG · Magnesium ion · metal · 5 copies · chains A, B
- CA · Calcium ion · metal · 4 copies · chains A, B
- NI · Nickel (II) ion · metal · chains B
- GOL · Glycerol · additive · 4 copies · chains A, B
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 683 | 0.71 | 0.78 | 76 | MG, GOL |
| 2 | 544 | 0.59 | 0.73 | 43 | empty |
| 3 | 245 | 0.55 | 0.77 | 36 | GS1, SGC, BGC |
| 4 | 255 | 0.52 | 0.75 | 42 | GS1, SGC, BGC |
| 5 | 59 | 0.35 | 0.78 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 270 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1KFG · The X-ray Crystal Structure of Cel9G from Clostridium cellulolyticum complexed with a… · the same entry in another collection · chain A against A, TM-score 1.00
- P37700 · AlphaFold monomer V2.0 prediction for endoglucanase G (P37700) · a predicted model of the same protein · chain B 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 P37700
- Elsewhere: RCSB PDB 1KFG · PDBe 1KFG · UniProt P37700
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