Structure of PDB 1a47 Chain A Binding Site BS05

Receptor Information
>1a47 Chain A (length=683) Species: 33950 (Thermoanaerobacterium thermosulfurigenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASDTAVSNVVNYSTDVIYQIVTDRFVDGNTSNNPTGDLYDPTHTSLKKYF
GGDWQGIINKINDGYLTGMGVTAIWISQPVENIYAVLPDSTFGGSTSYHG
YWARDFKRTNPYFGSFTDFQNLINTAHAHNIKVIIDFAPNHTSPASETDP
TYAENGRLYDNGTLLGGYTNDTNGYFHHYGGTDFSSYEDGIYRNLFDLAD
LNQQNSTIDSYLKSAIKVWLDMGIDGIRLDAVKHMPFGWQKNFMDSILSY
RPVFTFGEWFLGTNEIDVNNTYFANESGMSLLDFRFSQKVRQVFRDNTDT
MYGLDSMIQSTASDYNFINDMVTFIDNHDMDRFYNGGSTRPVEQALAFTL
TSRGVPAIYYGTEQYMTGNGDPYNRAMMTSFNTSTTAYNVIKKLAPLRKS
NPAIAYGTTQQRWINNDVYIYERKFGNNVALVAINRNLSTSYNITGLYTA
LPAGTYTDVLGGLLNGNSISVASDGSVTPFTLSAGEVAVWQYVSSSNSPL
IGHVGPTMTKAGQTITIDGRGFGTTSGQVLFGSTAGTIVSWDDTEVKVKV
PSVTPGKYNISLKTSSGATSNTYNNINILTGNQICVRFVVNNASTVYGEN
VYLTGNVAELGNWDTSKAIGPMFNQVVYQYPTWYYDVSVPAGTTIQFKFI
KKNGNTITWEGGSNHTYTVPSSSTGTVIVNWQQ
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 chain1a47 Chain A Residue 694 [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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PDB1a47 Engineering of cyclodextrin product specificity and pH optima of the thermostable cyclodextrin glycosyltransferase from Thermoanaerobacterium thermosulfurigenes EM1.
Resolution2.56 Å
Binding residue
(original residue number in PDB)		Y101 H141 D230 E258 H328 D329
Binding residue
(residue number reindexed from 1)		Y101 H141 D230 E258 H328 D329
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D136 R228 D230 E258 H328 D329
Catalytic site (residue number reindexed from 1) D136 R228 D230 E258 H328 D329
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:1a47, PDBe:1a47, PDBj:1a47
PDBsum1a47
PubMed9488711
UniProtP26827|CDGT_THETU Cyclomaltodextrin glucanotransferase (Gene Name=amyA)

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