PDB Entry (6qe8)
PDB ID: 6qe8 Resolution: 1.79 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31263766 DOI: 10.1021/acscentsci.9b00221
Protein
Protein Name: Endo-1,4-beta-xylanase A
Uniprot ID/ACC: P55329 (XYNA_ASPNG) Organism: Aspergillus niger
Gene Symbol: xynA Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   (2S,3R,4S,5R)-2-{[(1R,3R,4R,5R,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxane-3,4,5-triol
Canonical SMILES:   O[C@@H]1CO[C@H]([C@H](O)[C@H]1O)O[C@H](C[C@@H](O2)[C@@H]23)[C@H](O)[C@H]3O
Standard InChI:   InChI=1S/C11H18O8/c12-3-2-17-11(9(16)6(3)13)19-4-1-5-10(18-5)8(15)7(4)14/h3-16H,1-2H2/t3-,4-,5-,6+,7+,8-,9-,10-,11+/m1/s1
HET Code:   HZB PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C11H18O8 Mol. Weight:   278.10016 logP:   -3.2965
HBD:   5 HBA:   8
#Rotatable Bonds:   2 TPSA:   132.14
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Epoxide Opening GLU 106 A 18.83 8.16 Epoxide
Binding Affinity
-