Structure of PDB 7kr6 Chain BBB Binding Site BS01

Receptor Information
>7kr6 Chain BBB (length=236) Species: 28116 (Bacteroides ovatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILFKDDFNFFDEKVWTKETHEPGWTNQELQAYDAAHVSVGKDGDKSVLIL
TAERKGNKIYSGRINSKGKKSFKYRKIEASIKLPKTNGGLWPAFWMMGDN
DKQWPACGEIDIMAMGEQSGMAGDSEKQVNTAIHYGPSAAAHEQQYYKAN
VANSLQDGNYHTYSLDWDENNLTISIDNVKFHTFDISSNTYFHDNFYILF
NLAVGGAFTGITDINKLTGLKDGQKVNMYIDWVKIL
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 chain7kr6 Chain BaB 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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PDB7kr6 Orthogonal Active-Site Labels for Mixed-Linkage endo-beta-Glucanases.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		N60 W125 A127 W129 W138 E143 D145 H169
Binding residue
(residue number reindexed from 1)		N26 W91 A93 W95 W104 E109 D111 H134
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016787 hydrolase activity
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7kr6, PDBe:7kr6, PDBj:7kr6
PDBsum7kr6
PubMed33988963
UniProtA0A1Y4PXW9

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