Structure of PDB 1dy4 Chain A Binding Site BS01

Receptor Information
>1dy4 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
YDGNTWSSTLCPDNETCAKNCCLDGAAYASTYGVTTSGNSLSIGFVTQSA
QKNVGARLYLMASDTTYQEFTLLGNEFSFDVDVSQLPCGLNGALYFVSMD
ADGGVSKYPTNTAGAKYGTGYCDSQCPRDLKFINGQANVEGWEPSSNNAN
TGIGGHGSCCSEMDIWEANSISEALTPHPCTTVGQEICEGDGCGGTYSDN
RYGGTCDPDGCDWNPYRLGNTSFYGPGSSFTLDTTKKLTVVTQFETSGAI
NRYYVQNGVTFQQPNAELGSYSGNELNDDYCTAEEAEFGGSSFSDKGGLT
QFKKATSGGMVLVMSLWDDYYANMLWLDSTYPTNETSSTPGAVRGSCSTS
SGVPAQVESQSPNAKVTFSNIKFGPIGSTGNPSG
Ligand information
Ligand IDSNP
InChIInChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1
InChIKeyAQHHHDLHHXJYJD-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)NC[CH](O)COc1cccc2ccccc12
OpenEye OEToolkits 1.5.0CC(C)NC[C@@H](COc1cccc2c1cccc2)O
CACTVS 3.341CC(C)NC[C@H](O)COc1cccc2ccccc12
OpenEye OEToolkits 1.5.0CC(C)NCC(COc1cccc2c1cccc2)O
ACDLabs 10.04OC(CNC(C)C)COc2cccc1ccccc12
FormulaC16 H21 N O2
Name1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL;
S-PROPRANOLOL
ChEMBLCHEMBL452861
DrugBank
ZINCZINC000000056556
PDB chain1dy4 Chain A Residue 437 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1dy4 Structural Basis for Enantiomer Binding and Separation of a Common Beta-Blocker: Crystal Structure of Cellobiohydrolase Cel7A with Bound (S)-Propranolol at 1.9 A Resolution
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y145 Q175 E212 E217 T246 D369 Y371 W376
Binding residue
(residue number reindexed from 1)		Y145 Q175 E212 E217 T246 D369 Y371 W376
Annotation score1
Binding affinityMOAD: Ki=44uM
PDBbind-CN: -logKd/Ki=4.36,Ki=44uM
Enzymatic activity
Catalytic site (original residue number in PDB) E212 D214 E217 H228
Catalytic site (residue number reindexed from 1) E212 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:1dy4, PDBe:1dy4, PDBj:1dy4
PDBsum1dy4
PubMed11114249
UniProtP62694|GUX1_HYPJE Exoglucanase 1 (Gene Name=cbh1)

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