Structure of PDB 2vqu Chain B Binding Site BS01

Receptor Information
>2vqu Chain B (length=840) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDTSEVMLLDTGWEFSQSGTEKWMPATVPGTVHQDLISHELLPNPFYGMN
EKKIQWVENEDWEYRTSFIVSEEQLNRDGIQLIFEGLDTYADVYLNGSLL
LKADNMFVGYTLPVKSVLRKGENHLYIYFHSPIRQTLPQYASNGFNYPAD
NDHHEKHLSVFSRKAPYSYGWDWGIRMVTSGVWRPVTLRFYDIATISDYY
VRQLSLTDENARLSNELIVNQIVPQKIPAEVRVNVSLNGTTVTEVKQQVT
LQPGINHITLPAEVTNPVRWMPNGWGTPTLYDFSAQIACGDRIVAEQSHR
IGLRTIRVVNEKDKDGESFYFEVNGIPMFAKGANYIPQDALLPNVTTERY
QTLFRDMKEANMNMVRIWGGGTYENNLFYDLADENGILVWQDFMFACTPY
PSDPTFLKRVEAEAVYNIRRLRNHASLAMWCGNNEILEALKYWGFEKKFT
PEVYQGLMHGYDKLFRELLPSTVKEFDSDRFYVHSSPYLANWGRPESWGT
GDSHNWGVWYGKKPFESLDTDLPRFMSEFGFQSFPEMKTIAAFAAPEDYQ
IESEVMNAHQKSSIGNSLIRTYMERDYIIPESFEDFVYVGLVLQGQGMRH
GLEAHRRNRPYCMGTLYAQLNDSWPVVSWSSIDYYGNWKALHYQAKRAFA
PVLINPIQQNDSLSVYLISDRLDTMEQMTLEMKVVDFDGKTLGKKIQVHS
LEVPANTSKCVYRAKLDGWLTPEDCRRSFLKLILKDKSGHQVAESVHFFR
KTKDLQLPPTSVSYQMKQTDGKCELTLFSSMLAKDIFIETPLQGARYSDN
FFDLLPGERKKVIITSPRIKKGEELPVNIKHIRETYKEHH
Ligand information
Ligand IDNOY
InChIInChI=1S/C6H13NO4/c8-2-3-1-7-6(11)5(10)4(3)9/h3-11H,1-2H2/t3-,4-,5+,6-/m1/s1
InChIKeyBHOYFRIRWXBNHP-ARQDHWQXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(C(N1)O)O)O)CO
CACTVS 3.341OC[CH]1CN[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1CN[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(CNC(O)C1O)CO
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@@H]([C@H](N1)O)O)O)CO
FormulaC6 H13 N O4
Name(2R,3S,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-2,3,4-TRIOL
ChEMBL
DrugBank
ZINC
PDB chain2vqu Chain B Residue 1869 [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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PDB2vqu Structural and Biochemical Evidence for a Boat-Like Transition State in Beta-Mannosidases.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D199 W200 W395 N461 E462 W533 Y537 E555 W656
Binding residue
(residue number reindexed from 1)		D172 W173 W368 N434 E435 W506 Y510 E528 W629
Annotation score1
Binding affinityMOAD: Ki=975nM
Enzymatic activity
Enzyme Commision number 3.2.1.25: beta-mannosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004567 beta-mannosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006516 glycoprotein catabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2vqu, PDBe:2vqu, PDBj:2vqu
PDBsum2vqu
PubMed18408714
UniProtQ8AAK6

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