Structure of PDB 1cel Chain A Binding Site BS01
Receptor Information
>1cel Chain A (length=434) Species:
51453
(Trichoderma reesei) [
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QSACTLQSETHPPLTWQKCSSGGTCTQQTGSVVIDANWRWTHATNSSTNC
YDGNTWSSTLCPDNETCAKNCCLDGAAYASTYGVTTSGNSLSIGFVTQSA
QKNVGARLYLMASDTTYQEFTLLGNEFSFDVDVSQLPCGLNGALYFVSMD
ADGGVSKYPTNTAGAKYGTGYCDSQCPRDLKFINGQANVEGWEPSSNNAN
TGIGGHGSCCSEMDIWEANSISEALTPHPCTTVGQEICEGDGCGGTYSDN
RYGGTCDPDGCDWNPYRLGNTSFYGPGSSFTLDTTKKLTVVTQFETSGAI
NRYYVQNGVTFQQPNAELGSYSGNELNDDYCTAEEAEFGGSSFSDKGGLT
QFKKATSGGMVLVMSLWDDYYANMLWLDSTYPTNETSSTPGAVRGSCSTS
SGVPAQVESQSPNAKVTFSNIKFGPIGSTGNPSG
Ligand information
Ligand ID
BGC
InChI
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
InChIKey
WQZGKKKJIJFFOK-VFUOTHLCSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.370
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
ACDLabs 12.01
OC1C(O)C(OC(O)C1O)CO
Formula
C6 H12 O6
Name
beta-D-glucopyranose;
beta-D-glucose;
D-glucose;
glucose
ChEMBL
CHEMBL1614854
DrugBank
DB02379
ZINC
ZINC000003833800
PDB chain
1cel Chain A Residue 437 [
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Receptor-Ligand Complex Structure
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PDB
1cel
The three-dimensional crystal structure of the catalytic core of cellobiohydrolase I from Trichoderma reesei.
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
E217 H228 D259 W376
Binding residue
(residue number reindexed from 1)
E217 H228 D259 W376
Annotation score
4
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:1cel
,
PDBe:1cel
,
PDBj:1cel
PDBsum
1cel
PubMed
8036495
UniProt
P62694
|GUX1_HYPJE Exoglucanase 1 (Gene Name=cbh1)
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