Structure of PDB 2v3i Chain A Binding Site BS03

Receptor Information
>2v3i 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 IDXX6
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-/m1/s1
InChIKeyWXMOCMHFWHZBSU-MRXNPFEDSA-N
SMILES
SoftwareSMILES
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
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc(c3c2cccc3)OC[C@@H](CNC(CO)CO)O
CACTVS 3.341OCC(CO)NC[C@@H](O)COc1cc2ccccc2c3ccccc13
FormulaC20 H23 N O4
Name2-{[(2R)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PROPANE-1,3-DIOL;
(R)-DIHYDROXY-PHENANTHRENOLOL
ChEMBL
DrugBank
ZINCZINC000016052580
PDB chain2v3i 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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PDB2v3i 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.
Resolution1.05 Å
Binding residue
(original residue number in PDB)		Y145 D173 Q175 E212 E217 R251 D259 W367 W376
Binding residue
(residue number reindexed from 1)		Y145 D173 Q175 E212 E217 R251 D259 W367 W376
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2v3i, PDBe:2v3i, PDBj:2v3i
PDBsum2v3i
PubMed
UniProtP62694|GUX1_HYPJE Exoglucanase 1 (Gene Name=cbh1)

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