Structure of PDB 2dij Chain A Binding Site BS15

Receptor Information
>2dij Chain A (length=686) Species: 1397 (Niallia circulans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APDTSVSNKQNFSTDVIYQIFTDRFSDGNPANNPTGAAFDGTCTNLRLYC
GGDWQGIINKINDGYLTGMGVTAIWISQPVENIYSIINYSGVNNTAYHGY
WARDFKKTNPAYGTIADFQNLIAAAHAKNIKVIIDFAPNHTSPASSDQPS
FAENGRLYDNGTLLGGYTNDTQNLFHHNGGTDFSTTENGIYKNLFDLADL
NHNNSTVDVYLKDAIKMWLDLGIDGIRMDAVKHMPFGWQKSFMAAVNNYK
PVFTFGEWFLGVNEVSPENHKFANESGMSLLDFRFAQKVRQVFRDNTDNM
YGLKAMLEGSAADYAQVDDQVTFIDNHDMERFHASNANRRKLEQALAFTL
TSRGVPAIYYGTEQYMSGGTDPDNRARIPSFSTSTTAYQVIQKLAPLRKC
NPAIAYGSTQERWINNDVLIYERKFGSNVAVVAVNRNLNAPASISGLVTS
LPQGSYNDVLGGLLNGNTLSVGSGGAASNFTLAAGGTAVWQYTAATATPT
IGHVGPMMAKPGVTITIDGRGFGSSKGTVYFGTTAVSGADITSWEDTQIK
VKIPAVAGGNYNIKVANAAGTASNVYDNFEVLSGDQVSVRFVVNNATTAL
GQNVYLTGSVSELGNWDPAKAIGPMYNQVVYQYPNWYYDVSVPAGKTIEF
KFLKKQGSTVTWEGGSNHTFTAPSSGTATINVNWQP
Ligand information
Ligand IDADH
InChIInChI=1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m0/s1
InChIKeyBMZJPVSGERKRHP-ACZMJKKPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[C@H]1C=C(CO)C[C@H](O)[C@H]1O
CACTVS 3.341N[CH]1C=C(CO)C[CH](O)[CH]1O
ACDLabs 10.04OC1CC(=CC(N)C1O)CO
OpenEye OEToolkits 1.5.0C1C(C(C(C=C1CO)N)O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@H](C=C1CO)N)O)O
FormulaC7 H13 N O3
Name1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHYL CYCLOHEX-5-ENE
ChEMBL
DrugBankDB01789
ZINCZINC000033821184
PDB chain2dij Chain A Residue 705 [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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PDB2dij Structure of cyclodextrin glycosyltransferase complexed with a maltononaose inhibitor at 2.6 angstrom resolution. Implications for product specificity.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y100 H140 D229 E257 H327 D328
Binding residue
(residue number reindexed from 1)		Y100 H140 D229 E257 H327 D328
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D135 R227 D229 E257 H327 D328
Catalytic site (residue number reindexed from 1) D135 R227 D229 E257 H327 D328
Enzyme Commision number 2.4.1.19: cyclomaltodextrin glucanotransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004556 alpha-amylase activity
GO:0016757 glycosyltransferase activity
GO:0030246 carbohydrate binding
GO:0043169 cation binding
GO:0043895 cyclomaltodextrin glucanotransferase activity
GO:0046872 metal ion binding
GO:2001070 starch binding
Biological Process
GO:0005975 carbohydrate metabolic 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:2dij, PDBe:2dij, PDBj:2dij
PDBsum2dij
PubMed8672460
UniProtP43379|CDGT2_NIACI Cyclomaltodextrin glucanotransferase (Gene Name=cgt)

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