Structure of PDB 2v3r Chain A Binding Site BS03

Receptor Information
>2v3r Chain A (length=434) Species: 51453 (Trichoderma reesei) [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 IDXX7
InChIInChI=1S/C20H23NO4/c22-11-15(12-23)21-10-16(24)13-25-20-9-14-5-1-2-6-17(14)18-7-3-4-8-19(18)20/h1-9,15-16,21-24H,10-13H2/t16-/m0/s1
InChIKeyWXMOCMHFWHZBSU-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc(c3c2cccc3)OC[C@H](CNC(CO)CO)O
ACDLabs 10.04OCC(NCC(O)COc2cc3c(c1c2cccc1)cccc3)CO
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc(c3c2cccc3)OCC(CNC(CO)CO)O
CACTVS 3.341OCC(CO)NC[CH](O)COc1cc2ccccc2c3ccccc13
CACTVS 3.341OCC(CO)NC[C@H](O)COc1cc2ccccc2c3ccccc13
FormulaC20 H23 N O4
Name2-{[(2S)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PROPANE-1,3-DIOL
ChEMBL
DrugBank
ZINCZINC000016052581
PDB chain2v3r Chain A Residue 501 [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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PDB2v3r A Study of the Chiral Recognition Mechanisms of Cellobiohydrolase Cel7A for Ligands Based on the Beta-Blocker Motif: Crystal Structures, Microcalorimetry and Computational Modelling of Cel7A-Inhibitor Complexes.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		A143 Y145 D173 Q175 E212 E217 T246 R251 W367 D369 W376 Y381
Binding residue
(residue number reindexed from 1)		A143 Y145 D173 Q175 E212 E217 T246 R251 W367 D369 W376 Y381
Annotation score1
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:2v3r, PDBe:2v3r, PDBj:2v3r
PDBsum2v3r
PubMed
UniProtP62694|GUX1_HYPJE Exoglucanase 1 (Gene Name=cbh1)

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