Structure of PDB 4d5i Chain A Binding Site BS02

Receptor Information
>4d5i Chain A (length=434) Species: 334564 (Trichoderma reesei QM9414) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESACTLQSETHPPLTWQKCSSGGTCTQQTGSVVIDANWRWTHATNSSTNC
YDGNTWSSTLCPDNETCAKNCCLDGAAYASTYGVTTSGNSLSIDFVTQSA
QKNVGARLYLMASDTTYQEFTLLGNEFSFDVDVSQLPCGLNGALYFVSMD
ADGGVSKYPTNTAGAKYGTGYCDSQCPRDLKFINGQANVEGWEPSSNNAN
TGIGGHGSCCSQMDIWEANSISEALTPHPCTTVGQEICEGDGCGGTYSDN
RYGGTCDPDGCDWNPYRLGNTSFYGPGSSFTLDTTKKLTVVTQFETSGAI
NRYYVQNGVTFQQPNAELGSYSGNELNDDYCTAEEAEFGGSSFSDKGGLT
QFKKATSGGMVLVMSLWDDYYANMLWLDSTYPTNETSSTPGAVRGSCSTS
SGVPAQVESQSPNAKVTFSNIKFGPIGSTGNPSG
Ligand information
Ligand IDXYP
InChIInChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1
InChIKeySRBFZHDQGSBBOR-KKQCNMDGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(C(O1)O)O)O)O
CACTVS 3.341O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
CACTVS 3.341O[CH]1CO[CH](O)[CH](O)[CH]1O
ACDLabs 10.04OC1C(O)COC(O)C1O
FormulaC5 H10 O5
Namebeta-D-xylopyranose;
beta-D-xylose;
D-xylose;
xylose
ChEMBL
DrugBank
ZINCZINC000001529215
PDB chain4d5i Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4d5i Structural Insights Into the Inhibition of Cellobiohydrolase Cel7A by Xylooligosaccharides.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		N37 W38 N103 V104
Binding residue
(residue number reindexed from 1)		N37 W38 N103 V104
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Q212 D214 E217 H228
Catalytic site (residue number reindexed from 1) Q212 D214 E217 H228
Enzyme Commision number 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4d5i, PDBe:4d5i, PDBj:4d5i
PDBsum4d5i
PubMed25765184
UniProtP62694|GUX1_HYPJE Exoglucanase 1 (Gene Name=cbh1)

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