Structure of PDB 1k1w Chain A Binding Site BS02

Receptor Information
>1k1w Chain A (length=628) Species: 2265 (Thermococcus litoralis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
INFIFGIHNHQPLGNFGWVFEEAYNRSYRPFMEILEEFPEMKVNVHFSGP
LLEWIEENKPDYLDLLRSLIKRGQLEIVVAGFYEPVLAAIPKEDRLVQIE
MLKDYARKLGYDAKGVWLTERVWQPELVKSLREAGIEYVVVDDYHFMSAG
LSKEELFWPYYTEDGGEVITVFPIDEKLRYLIPFRPVKKTIEYLESLSKV
AVFHDDGEKFGVWPGTYWLREFFDAITEKINLMTYSEYLSKFTPRGLVYL
PIASYFEMSEWSLPAKQAKLFVEFVEQLKEEGKFEKYRVFVRGGIWKNFF
FKYPESNFMHKRMLMVSKAVRDNPEARKYILKAQCNDAYWHGVFGGIYLP
HLRRTVWENIIKAQRYLKPENKILDVDFDGRAEIMVENDGFIATIKPHYG
GSIFELSSKRKAVNYNDVLPRRWEHYHEVPEAHELGKQIPEEIRRELAYD
WQLRAILQDHFIKPEETLDNYRLVKYHELGDFVNQPYEYEMIENGVKLWR
EGGVYAEEKIPARVEKKIELTEDGFIAKYRVLLEKPYKALFGVEINLAVH
SVMEKPEEFEAKEFEVNDPYGIGKVRIELDKAAKVWKFPIKTLSQSEAGW
DFIQQGVSYTMLFPIEKELEFTVRFREL
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 chain1k1w Chain A Residue 661 [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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PDB1k1w Crystal structures of 4-alpha-glucanotransferase from Thermococcus litoralis and its complex with an inhibitor
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D392 D394 D396 R398 E400
Binding residue
(residue number reindexed from 1)		D375 D377 D379 R381 E383
Annotation score4
Enzymatic activity
Enzyme Commision number 2.4.1.25: 4-alpha-glucanotransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004134 4-alpha-glucanotransferase activity
GO:0016757 glycosyltransferase activity
GO:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1k1w, PDBe:1k1w, PDBj:1k1w
PDBsum1k1w
PubMed12618437
UniProtO32462|MALQ_THELN 4-alpha-glucanotransferase (Gene Name=jgt)

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