Structure of PDB 5h4r Chain A Binding Site BS02

Receptor Information
>5h4r Chain A (length=375) Species: 1214564 (Caldicellulosiruptor sp. F32) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAKIPEIKIASRKIPNNAALKFVKDMKIGWNLGNTFDAAFENPSFDDELL
YETAWCGVKTTKQMIDTVKKAGFNTIRIPVSWHNHVTGSNFTISKRWLDR
VQQVVDYAMKNKMYVIINIHHDIMPGYYYPNSQHLQTSIKYVKSIWTQVA
TRFKNYNDHLIFEAVNQPRLTGSRFEWWLDMNNPECRDAVEAINKLNQVF
VDTVRSTGGNNVSRYLMVPGYAAAPEYVLIDEFKIPKDSSKYKNRIIISV
HAYRPYNFALQAPNESGSVSEWSVNSEESRRDIDYFMDKLYDKFVSKGIP
VVIGEFGARDKNGNLQSRVEFAAYYVRAARARGITCCWWDNNAFYGNGEN
FGLLDRKTLKWVYPEIVSAMMKYAR
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 chain5h4r Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5h4r Structural insights into the substrate specificity of a glycoside hydrolase family 5 lichenase from Caldicellulosiruptor sp. F32
Resolution1.7031 Å
Binding residue
(original residue number in PDB)		H141 H142 N187 Q188 Y274 E326 W360 E370
Binding residue
(residue number reindexed from 1)		H120 H121 N166 Q167 Y253 E305 W339 E349
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.4: cellulase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008422 beta-glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0009251 glucan catabolic process
Cellular Component
GO:0005576 extracellular region
GO:0009986 cell surface

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5h4r, PDBe:5h4r, PDBj:5h4r
PDBsum5h4r
PubMed28838949
UniProtR9RX81

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