Structure of PDB 3edd Chain B Binding Site BS01

Receptor Information
>3edd Chain B (length=597) Species: 197856 (Flavobacterium sp. 92) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTAIEHMEPPFWWAGMQHKGLQLMVHGRDIGRMEAALDYPGVRLVSTTRV
PNANYLFVDLEIGPEAQPGSFDIVFKGDGRSERYRYRLLAREQGSAQRQG
FGPGDAIYQIMPDRFANGDPSNDNVAGMREQADRRHGGGRHGGDIRGTID
HLDYIAGLGFTQLWPTPLVENDAAAYSYHGYAATDHYRIDPRYGSNEDFV
RLSTEARKRGMGLIQDVVLSHIGKHHWWMKDLPTPDWINYGGKFVPTQHH
RVAVQDPYAAQADSENFTKGWFVEGMPDLNQTNPLVANYLIQNNIWWIEY
AGLSGLRIDTYGYSDGAFLTEYTRRLMAEYPRLNMVGQEWSTRVPVVARW
QRGKANFDGYTSHLPSLMDFPLVDAMRNALSKTGEENGLNEVYETLSLDY
LYPEPQNLVLFGGNHDMARMFSAAGEDFDRWRMNLVFLMTMPRIPQFYSG
DEILMTSTVKGRDDASYRRDFPGGWAGDKANAFSGAGLTSQQRAAQDLVR
KLANWRKNQPVIHNGRLMHFGPEENTWVYFRYNKDKRIMVAMNNNDKPMT
LPTARFQEMLKGAPSGVDFLSGKTVGLGRELRLAPKSVVVIELPGLP
Ligand information
Ligand IDGLC
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKeyWQZGKKKJIJFFOK-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-glucopyranose;
alpha-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL423707
DrugBank
ZINCZINC000003861213
PDB chain3edd Chain C 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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PDB3edd Structural base for enzymatic cyclodextrin hydrolysis
Resolution2.65 Å
Binding residue
(original residue number in PDB)		H181 M278 D466 R470
Binding residue
(residue number reindexed from 1)		H179 M276 D464 R468
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D218 R309 D311 Q340 H417 D418
Catalytic site (residue number reindexed from 1) D216 R307 D309 Q338 H415 D416
Enzyme Commision number 3.2.1.54: cyclomaltodextrinase.
Gene Ontology
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Biological Process
External links
PDB RCSB:3edd, PDBe:3edd, PDBj:3edd
PDBsum3edd
PubMed19014948
UniProtQ8KKG0

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