Structure of PDB 3vo0 Chain A Binding Site BS01

Receptor Information
>3vo0 Chain A (length=466) Species: 240015 (Acidobacterium capsulatum ATCC 51196) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPVRVGLSVDASALGHTIPPDYTGLSYEQAQMANPNYFSGANTQLAGFLR
TLGRQGVLRIGGNTSEYTFWNRHAKPTAADEHLAAGPDKGHHAAAREVIT
PEAVNNLSEFLDKTGWKLIYGLNLGKGTPENAADEAAYVMETIGADRLLA
FQLGNEPDLFYRNGIRPASYDFAAYAGDWQRFFTAIRKRVPNAPFAGPDT
AYNTKWLVPFADKFKHDVKFISSHYYAEGPPTDPSMTIERLMKPNPRLLG
ETAGLKQVEADTGLPFRLTETNSCYQGGKQGVSDTFAAALWAGDLMYQQA
AAGSTGINFHGGGYGWYTPVAGTPEDGFIARPEYYGMLLFAQAGAGQLLG
AKLTDNSAAPLLTAYALRGTDGRTRIALFNKNLDADVEVAISGVASPSGT
VLRLEAPRADDTTDVTFGGAPVGASGSWSPLVQEYVPGHSGQFVLHMRKA
SGALLEFAKLAAALQH
Ligand information
Ligand IDGUZ
InChIInChI=1S/C6H9FO6/c7-1-2(8)3(9)4(5(10)11)13-6(1)12/h1-4,6,8-9,12H,(H,10,11)/t1-,2-,3+,4+,6+/m1/s1
InChIKeyLDVYRSUUUDDWHG-CLQWQSTFSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O[CH]1O[CH]([CH](O)[CH](O)[CH]1F)C(O)=O
ACDLabs 12.01FC1C(O)C(O)C(OC1O)C(=O)O
CACTVS 3.370O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1F)C(O)=O
OpenEye OEToolkits 1.7.6C1(C(C(OC(C1F)O)C(=O)O)O)O
OpenEye OEToolkits 1.7.6[C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1F)O)C(=O)O)O)O
FormulaC6 H9 F O6
Name2-deoxy-2-fluoro-alpha-D-glucopyranuronic acid;
2-deoxy-2-fluoro-alpha-glucuronide;
2-deoxy-2-fluoro-alpha-D-glucuronic acid;
2-deoxy-2-fluoro-D-glucuronic acid;
2-deoxy-2-fluoro-glucuronic acid
ChEMBL
DrugBank
ZINCZINC000098208972
PDB chain3vo0 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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PDB3vo0 Structural and biochemical characterization of glycoside hydrolase family 79 beta-glucuronidase from Acidobacterium capsulatum
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E45 G79 N80 P104 D105 N172 Y243 E287 Y292 Q293 H327 Y334
Binding residue
(residue number reindexed from 1)		E28 G62 N63 P87 D88 N155 Y226 E270 Y275 Q276 H310 Y317
Annotation score3
Enzymatic activity
Enzyme Commision number 3.2.1.31: beta-glucuronidase.
Gene Ontology
Molecular Function
GO:0016798 hydrolase activity, acting on glycosyl bonds
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3vo0, PDBe:3vo0, PDBj:3vo0
PDBsum3vo0
PubMed22367201
UniProtC1F2K5

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