Structure of PDB 3wms Chain A Binding Site BS02

Receptor Information
>3wms Chain A (length=685) Species: 44252 (Paenibacillus macerans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPDTSVDNKVNFSTDVIYQIVTDRFADGDRTNNPAGDAFSGDRSNLKLYF
GGDWQGIIDKINDGYLTGMGVTALWISQPVENITSVIKYSGVNNTSYHGY
WARDFKQTNDAFGDFADFQNLIDTAHAHNIKVVIDFAPNHTSPADRDNPG
FAENGALYDNGSLLGAYSNDTAGLFHHNGGTDFSTIEDGIYKNLIDLADI
NHNNNAMDAYFKSAIDLWLGMGVDGIRFDAVKHMPFGWQKSFVSSIYGGD
HPVFTFGEWYLGADQTDGDNIKFANESGMNLLDFEYAQEVREVFRDKTET
MKDLYEVLASTESQYDYINNMVTFIDNHDMDRFQVAGSGTRATEQALALT
LTSRGVPAIYYGTEQYMTGDGDPNNRAMMTSFNTGTTAYKVIQALAPLRK
SNPAIAYGTTTERWVNNDVLIIERKFGSSAALVAINRNSSAAYPISGLLS
SLPAGTYSDVLNGLLNGNSITVGSGGAVTNFTLAAGGTAVWQYTAPETSP
AIGNVGPTMGQPGNIVTIDGRGFGGTAGTVYFGTTAVTGSGIVSWEDTQI
KAVIPKVAAGKTGVSVKTSSGTASNTFKSFNVLTGDQVTMRFLVNQANTN
YGTNVYLVGNAAELGSWDPNKAIGPMYNQVIAKYPSWYYDVSVPAGTKLD
FKFIKKGGGTVTWEGGGNHTYTTPASSVGTVTVDW
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3wms Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wms Structural basis of a mutant Y195I alpha-cyclodextrin glycosyltransferase with switched product specificity from alpha-cyclodextrin to beta-/ gamma-cyclodextrin
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D58 D60 N63 N64 G82 D84
Binding residue
(residue number reindexed from 1)		D27 D29 N32 N33 G51 D53
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R258 D260 E289 H359 D360
Catalytic site (residue number reindexed from 1) R227 D229 E258 H328 D329
Enzyme Commision number 2.4.1.19: cyclomaltodextrin glucanotransferase.
Gene Ontology
Molecular Function
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:3wms, PDBe:3wms, PDBj:3wms
PDBsum3wms
PubMed24637377
UniProtP04830|CDGT1_PAEMA Cyclomaltodextrin glucanotransferase (Gene Name=cgtM)

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