Structure of PDB 1kfg Chain A Binding Site BS01

Receptor Information
>1kfg Chain A (length=612) Species: 1521 (Ruminiclostridium cellulolyticum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYNYGEALQKSIMFYEFQRSGDLPADKRDNWRDDSGMKDGSDVGVDLTGG
WYDAGDHVKFNLPMSYTSAMLAWSLYEDKDAYDKSGQTKYIMDGIKWAND
YFIKCNPTPGVYYYQVGDGGKDHSWWGPAEVMQMERPSFKVDASKPGSAV
CASTAASLASAAVVFKSSDPTYAEKCISHAKNLFDMADKAKSDAGYTAAS
GYYSSSSFYDDLSWAAVWLYLATNDSTYLDKAESYVPNWGKEQQTDIIAY
KWGQCWDDVHYGAELLLAKLTNKQLYKDSIEMNLDFWTTGVNGTRVSYTP
KGLAWLFQWGSLRHATTQAFLAGVYAEWEGCTPSKVSVYKDFLKSQIDYA
LGSTGRSFVVGYGVNPPQHPHHRTAHGSWTDQMTSPTYHRHTIYGALVGG
PDNADGYTDEINNYVNNEIACDYNAGFTGALAKMYKHSGGDPIPNFKAIE
KITNDEVIIKAGLNSTGPNYTEIKAVVYNQTGWPARVTDKISFKYFMDLS
EIVAAGIDPLSLVTSSNYSEGKNTKVSGVLPWDVSNNVYYVNVDLTGENI
YPGGQSACRREVQFRIAAPQGTTYWNPKNDFSYDGLPTTSTVNTVTNIPV
YDNGVKVFGNEP
Ligand information
Ligand IDGS1
InChIInChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKeyJUSMHIGDXPKSID-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S)O)O)O)O
ACDLabs 10.04OC1C(O)C(OC(S)C1O)CO
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)S)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O
FormulaC6 H12 O5 S
Name1-thio-beta-D-glucopyranose;
1-thio-beta-D-glucose;
1-thio-D-glucose;
1-thio-glucose
ChEMBLCHEMBL132376
DrugBankDB03859
ZINCZINC000003815614
PDB chain1kfg Chain C Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kfg The X-ray crystal structure of the multidomain endoglucanase Cel9G from Clostridium cellulolyticum complexed with natural and synthetic cello-olligosaccharides
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H125 Y204 Y205 E420 Y425
Binding residue
(residue number reindexed from 1)		H123 Y202 Y203 E418 Y423
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D55 D58 Y205 E420
Catalytic site (residue number reindexed from 1) D53 D56 Y203 E418
Enzyme Commision number 3.2.1.4: cellulase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0030246 carbohydrate binding
GO:0030248 cellulose binding
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1kfg, PDBe:1kfg, PDBj:1kfg
PDBsum1kfg
PubMed12837787
UniProtP37700|GUNG_RUMCH Endoglucanase G (Gene Name=celCCG)

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