Structure of PDB 3gbe Chain A Binding Site BS01

Receptor Information
>3gbe Chain A (length=558) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIPKWWKEAVFYQVYPRSFKDTNGDGIGDINGIIEKLDYLKALGIDAIWI
NPHYDSPNTDNGYDIRDYRKIMKEYGTMEDFDRLISEMKKRNMRLMIDVV
INHTSDQNEWFVKSKSSKDNPYRGYYFWKDAKEGQAPNNYPSFFGGSAWQ
KDEKTNQYYLHYFAKQQPDLNWDNPKVRQDLYAMLRFWLDKGVSGLRFDT
VATYSKIPDFPNLTQQQLKNFAAEYTKGPNIHRYVNEMNKEVLSHYDIAT
AGEIFGVPLDQSIKFFDRRRDELNIAFTFDLIRLDRDSDQRWRRKDWKLS
QFRQIIDNVDRTAGEYGWNAFFLDNHDNPRAVSHFGDDRPQWREPSAKAL
ATLTLTQRATPFIYQGSELGMTNYPFKAIDEFDDIEVKGFWHDYVETGKV
KADEFLQNVRLTSRDNSRTPFQWDGSKNAGFTSGKPWFKVNPNYQEINAV
SQVTQPDSVFNYYRQLIKIRHDIPALTYGTYTDLDPANDSVYAYTRSLGA
EKYLVVVNFKEQMMRYKLPDNLSIEKVIIDSNSKNVVKKNDSLLELKPWQ
SGVYKLNQ
Ligand information
Ligand IDNOJ
InChIInChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKeyLXBIFEVIBLOUGU-JGWLITMVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC1C(NCC(O)C1O)CO
OpenEye OEToolkits 1.7.0C1C(C(C(C(N1)CO)O)O)O
OpenEye OEToolkits 1.7.0C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O
CACTVS 3.370OC[CH]1NC[CH](O)[CH](O)[CH]1O
CACTVS 3.370OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
FormulaC6 H13 N O4
Name1-DEOXYNOJIRIMYCIN;
MORANOLINE
ChEMBLCHEMBL307429
DrugBankDB03206
ZINCZINC000003794714
PDB chain3gbe Chain A Residue 8000 [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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PDB3gbe Structural determinants of product specificity of sucrose isomerases
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D75 Y78 H118 F178 R212 D214 H341 D342 R429
Binding residue
(residue number reindexed from 1)		D60 Y63 H103 F163 R197 D199 H326 D327 R414
Annotation score1
Binding affinityMOAD: Ki=10uM
PDBbind-CN: -logKd/Ki=5.00,Ki=10uM
Enzymatic activity
Catalytic site (original residue number in PDB) D113 R212 D214 E268 H341 D342
Catalytic site (residue number reindexed from 1) D98 R197 D199 E253 H326 D327
Enzyme Commision number 5.4.99.11: isomaltulose synthase.
Gene Ontology
Molecular Function
GO:0004556 alpha-amylase activity
GO:0050006 isomaltulose synthase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0009313 oligosaccharide catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3gbe, PDBe:3gbe, PDBj:3gbe
PDBsum3gbe
PubMed19427862
UniProtD0VX20

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