Structure of PDB 1qjw Chain A Binding Site BS02

Receptor Information
>1qjw Chain A (length=362) Species: 51453 (Trichoderma reesei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATYSGNPFVGVTPWANAYYASEVSSLAIPSLTGAMATAAAAVAKVPSFMW
LDTLDKTPLMEQTLADIRTANKNGGNYAGQFVVFDLPDRDCAALASNGEY
SIADGGVAKYKNYIDTIRQIVVEYSDIRTLLVIEPDSLANLVTNLGTPKC
ANAQSAYLECINYAVTQLNLPNVAMYLDAGHAGWLGWPANQDPAAQLFAN
VYKNASSPRALRGLATNVANYNGWNITSPPSYTQGNAVYNEKLYIHAIGP
LLANHGWSNAFFITDQGRSGKQPTGQQQWGDWCNVIGTGFGIRPSANTGD
SLLDSFVWVKPGGECDGTSDSSAPRFDSHCALPDALQPAPQAGAWFQAYF
VQLLTNANPSFL
Ligand information
Ligand IDSGC
InChIInChI=1S/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m1/s1
InChIKeyKGSURTOFVLAWDC-QZABAPFNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)S)O
CACTVS 3.341OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1S
ACDLabs 10.04OC1C(S)C(OC(O)C1O)CO
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)S)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1S
FormulaC6 H12 O5 S
Name4-thio-beta-D-glucopyranose;
4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE;
4-thio-beta-D-glucose;
4-thio-D-glucose;
4-thio-glucose
ChEMBL
DrugBankDB03584
ZINC
PDB chain1qjw Chain C Residue 2 [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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PDB1qjw Crystallographic Evidence for Substrate Ring Distortion and Protein Conformational Changes During Catalysis in Cellobiohydrolase Cel6A from Trichoderma Reesei
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D175 A178 D221 N305 W367
Binding residue
(residue number reindexed from 1)		D90 A93 D136 N220 W282
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F169 R174 D175 S181 D221 D401
Catalytic site (residue number reindexed from 1) F84 R89 D90 S96 D136 D316
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
GO:0030245 cellulose catabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1qjw, PDBe:1qjw, PDBj:1qjw
PDBsum1qjw
PubMed10508787
UniProtP07987|GUX2_HYPJE Exoglucanase 2 (Gene Name=cbh2)

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