Structure of PDB 7nwq Chain AAA Binding Site BS01

Receptor Information
>7nwq Chain AAA (length=195) Species: 632335 (Caldicellulosiruptor acetigenus I77R1B) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRIYVSYGSPVIDGEVDDIWNNVEWNIPRIYSATTQTNAKFKLMWDDNAL
YVLAEVYDPVLNSANSTPYQQDSVEIFLDENFDRAISYQSDDLHYRVNYN
NFKTTDAGDILRFYTKTKLLPDGYRVEARIALSKKPINGTIMGFEFQVNE
ADSSARRVATINMFDNTGNAWQNPSLFGEIKLKGRSDNAVVPINP
Ligand information
Ligand IDBGC
InChIInChI=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
InChIKeyWQZGKKKJIJFFOK-VFUOTHLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namebeta-D-glucopyranose;
beta-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL1614854
DrugBankDB02379
ZINCZINC000003833800
PDB chain7nwq Chain BBB Residue 1 [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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PDB7nwq Structural and Functional Analysis of a Multimodular Hyperthermostable Xylanase-Glucuronoyl Esterase from Caldicellulosiruptor kristjansonii .
Resolution2.231 Å
Binding residue
(original residue number in PDB)		Y89 E95 H114 R177 W191
Binding residue
(residue number reindexed from 1)		Y69 E75 H94 R157 W171
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.8: endo-1,4-beta-xylanase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0030246 carbohydrate binding
Biological Process
GO:0016052 carbohydrate catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7nwq, PDBe:7nwq, PDBj:7nwq
PDBsum7nwq
PubMed34180241
UniProtE4S6E9

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