Structure of PDB 4ptw Chain A Binding Site BS01

Receptor Information
>4ptw Chain A (length=445) Species: 373903 (Halothermothrix orenii H 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIFPEDFIWGAATSSYQIEGAFNEDGKGESIWDRFSHTPGKIENGDTGDI
ACDHYHLYREDIELMKEIGIRSYRFSTSWPRILPEGKGRVNQKGLDFYKR
LVDNLLKANIRPMITLYHWDLPQALQDKGGWTNRDTAKYFAEYARLMFEE
FNGLVDLWVTHNEPWVVAFEGHAFGNHAPGTKDFKTALQVAHHLLLSHGM
AVDIFREEDLPGEIGITLNLTPAYPAGDSEKDVKAASLLDDYINAWFLSP
VFKGSYPEELHHIYEQNLGAFTTQPGDMDIISRDIDFLGINYYSRMVVRH
KPGDNLFNAEVVKMEDRPSTEMGWEIYPQGLYDILVRVNKEYTDKPLYIT
ENGAAFDDKLTEEGKIHDEKRINYLGDHFKQAYKALKDGVPLRGYYVWSL
MDNFEWAYGYSKRFGLIYVDYENGNRRFLKDSALWYREVIEKGQV
Ligand information
Ligand IDG2F
InChIInChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1
InChIKeyZCXUVYAZINUVJD-UKFBFLRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C1C(C(C(C(O1)O)F)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](F)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)F)O)O)O
CACTVS 3.370OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O
ACDLabs 12.01FC1C(O)C(O)C(OC1O)CO
FormulaC6 H11 F O5
Name2-deoxy-2-fluoro-alpha-D-glucopyranose;
2-deoxy-2-fluoro-alpha-D-glucose;
2-deoxy-2-fluoro-D-glucose;
2-deoxy-2-fluoro-glucose
ChEMBLCHEMBL1086863
DrugBankDB04282
ZINCZINC000003809846
PDB chain4ptw Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ptw Biochemical and structural characterization of a thermostable beta-glucosidase from Halothermothrix orenii for galacto-oligosaccharide synthesis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q20 H121 E166 Y296 E354 W401 E408 W409
Binding residue
(residue number reindexed from 1)		Q17 H118 E163 Y293 E351 W398 E405 W406
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R77 H121 E166 V169 N294 Y296 E354
Catalytic site (residue number reindexed from 1) R74 H118 E163 V166 N291 Y293 E351
Enzyme Commision number 3.2.1.21: beta-glucosidase.
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:0005975 carbohydrate metabolic process
GO:0016052 carbohydrate catabolic process
GO:0030245 cellulose catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ptw, PDBe:4ptw, PDBj:4ptw
PDBsum4ptw
PubMed25173693
UniProtB8CYA8

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