MolNFT v1 · #120362 · protein
Crystal structure of endoglucanase celq from clostridium thermocellum complexed with tris
5GXX: “Crystal structure of endoglucanase celq from clostridium thermocellum complexed with tris”. X-ray diffraction, 2 ligands (CA, CL), 4 pockets (best druggability 0.60). MolNFT v1 #120362 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5GXX
- Type
- protein
- Length
- 1,199 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glucanase
- EC
- 3.2.1.-
- UniProt
- Q9AJF8
- Ligands
- CA, CL
- Pockets
- 4 · best druggability 0.60
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glucanase (EC 3.2.1.-) | protein | 600 | 39% helix, 16% strand | Q9AJF8 |
| B | Glucanase (EC 3.2.1.-) | protein | 599 | 38% helix, 16% strand | Q9AJF8 |
Ligands and binding sites
- CA · Calcium ion · metal · 4 copies · chains A, B
- CL · Chloride ion · ion · 8 copies · chains A, B
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 244 | 0.60 | 0.79 | 27 | empty |
| 2 | 291 | 0.56 | 0.76 | 36 | TRS |
| 3 | 261 | 0.55 | 0.76 | 35 | TRS |
| 4 | 74 | 0.35 | 0.76 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 674 Ų buried · 17 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 5GXX · Crystal structure of endoglucanase CelQ from Clostridium thermocellum complexed with Tris · 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 Q9AJF8
- Elsewhere: RCSB PDB 5GXX · PDBe 5GXX · UniProt Q9AJF8
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