Structure of PDB 1fh8 Chain A Binding Site BS02

Receptor Information
>1fh8 Chain A (length=312) Species: 1708 (Cellulomonas fimi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATTLKEAADGAGRDFGFALDPNRLSEAQYKAIADSEFNLVVAENAMKWDA
TEPSQNSFSFGAGDRVASYAADTGKELYGHTLVWHSQLPDWAKNLNGSAF
ESAMVNHVTKVADHFEGKVASWDVVNEAFADGGGRRQDSAFQQKLGNGYI
ETAFRAARAADPTAKLCINDYNVEGINAKSNSLYDLVKDFKARGVPLDCV
GFQSHLIVGQVPGDFRQNLQRFADLGVDVRITELDIRMRTPSDATKLATQ
AADYKKVVQACMQVTRCQGVTVWGITDKYSWVPDVFPGEGAALVWDASYA
KKPAYAAVMEAF
Ligand information
Ligand IDXIF
InChIInChI=1S/C5H11NO2/c7-4-1-2-6-3-5(4)8/h4-8H,1-3H2/t4-,5-/m1/s1
InChIKeyIZXWMVPZODQBRB-RFZPGFLSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1CNCC(C1O)O
OpenEye OEToolkits 1.7.6C1CNC[C@H]([C@@H]1O)O
CACTVS 3.370O[CH]1CCNC[CH]1O
ACDLabs 12.01OC1CCNCC1O
CACTVS 3.370O[C@@H]1CCNC[C@H]1O
FormulaC5 H11 N O2
NamePIPERIDINE-3,4-DIOL;
XYLOSE-DERIVED ISOFAGOMINE
ChEMBL
DrugBank
ZINCZINC000005847923
PDB chain1fh8 Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fh8 Detailed structural analysis of glycosidase/inhibitor interactions: complexes of Cex from Cellulomonas fimi with xylobiose-derived aza-sugars.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		K47 H80 W84 E127 Q203 E233 W273 W281
Binding residue
(residue number reindexed from 1)		K47 H80 W84 E127 Q203 E233 W273 W281
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.89,Ki=0.13uM
Enzymatic activity
Catalytic site (original residue number in PDB) E127 N169 H205 E233 D235
Catalytic site (residue number reindexed from 1) E127 N169 H205 E233 D235
Enzyme Commision number 3.2.1.8: endo-1,4-beta-xylanase.
3.2.1.91: cellulose 1,4-beta-cellobiosidase (non-reducing end).
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1fh8, PDBe:1fh8, PDBj:1fh8
PDBsum1fh8
PubMed10995222
UniProtP07986|GUX_CELFI Exoglucanase/xylanase (Gene Name=cex)

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