Structure of PDB 3ctt Chain A Binding Site BS01

Receptor Information
>3ctt Chain A (length=862) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNELERINCIPDQPPTKATCDQRGCCWNPQGAVSVPWCYYSKNHSYHVEG
NLVNTNAGFTARLKNLPSSPVFGSNVDNVLLTAEYQTSNRFHFKLTDQTN
NRFEVPHEHVQSFSGNAAASLTYQVEISRQPFSIKVTRRSNNRVLFDSSI
GPLLFADQFLQLSTRLPSTNVYGLGEHVHQQYRHDMNWKTWPIFNRDTTP
NGNGTNLYGAQTFFLCLEDASGLSFGVFLMNSNAMEVVLQPAPAITYRTI
GGILDFYVFLGNTPEQVVQEYLELIGRPALPSYWALGFHLSRYEYGTLDN
MREVVERNRAAQLPYDVQHADIDYMDERRDFTYDSVDFKGFPEFVNELHN
NGQKLVIIVDPAISNNSSSSKPYGPYDRGSDMKIWVNSSDGVTPLIGEVW
PGQTVFPDYTNPNCAVWWTKEFELFHNQVEFDGIWIDMNEVSNFVDGSVS
GCSTNNLNNPPFTPRILDGYLFCKTLCMDAVQHWGKQYDIHNLYGYSMAV
ATAEAAKTVFPNKRSFILTRSTFAGSGKFAAHWLGDNTATWDDLRWSIPG
VLEFNLFGIPMVGPDICGFALDTPEELCRRWMQLGAFYPFSRNHNGQGYK
DQDPASFGADSLLLNSSRHYLNIRYTLLPYLYTLFFRAHSRGDTVARPLL
HEFYEDNSTWDVHQQFLWGPGLLITPVLDEGAEKVMAYVPDAVWYDYETG
SQVRWRKQKVEMELPGDKIGLHLRGGYIFPTQQPNTTTLASRKNPLGLII
ALDENKEAKGELFWDDGETKDTVANKVYLLCEFSVTQNRLEVNISQSTYK
DPNNLAFNEIKILGTEEPSNVTVKHNGVPSSPTVTYDSNLKVAIITDIDL
LLGEAYTVEWAH
Ligand information
Ligand ID3CU
InChIInChI=1S/C8H15NO5/c10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5/h3-8,10-14H,1-2H2/t3-,4+,5-,6-,7-,8-/m1/s1
InChIKeyAXTGOJVKRHFYBT-XAZAIFFQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@H]2[N@@]1[C@@H]([C@H]([C@@H]2O)O)CO)O)O
CACTVS 3.341OC[CH]1[CH](O)[CH](O)[CH]2[CH](O)[CH](O)CN12
CACTVS 3.341OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN12
OpenEye OEToolkits 1.5.0C1C(C(C2N1C(C(C2O)O)CO)O)O
ACDLabs 10.04OC2C(O)C1N(C(C(O)C1O)CO)C2
FormulaC8 H15 N O5
NameCASUARINE;
(1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6,7-tetrol
ChEMBLCHEMBL1230107
DrugBank
ZINC
PDB chain3ctt Chain A Residue 1001 [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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PDB3ctt Total syntheses of casuarine and its 6-O-alpha-glucoside: complementary inhibition towards glycoside hydrolases of the GH31 and GH37 families
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y299 D327 W441 D443 R526 D542 F575 H600
Binding residue
(residue number reindexed from 1)		Y293 D321 W435 D437 R520 D536 F569 H594
Annotation score1
Binding affinityMOAD: Ki=0.45uM
PDBbind-CN: -logKd/Ki=6.35,Ki=0.45uM
Enzymatic activity
Enzyme Commision number 3.2.1.20: alpha-glucosidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ctt, PDBe:3ctt, PDBj:3ctt
PDBsum3ctt
PubMed19123216
UniProtO43451|MGA_HUMAN Maltase-glucoamylase (Gene Name=MGAM)

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