Structure of PDB 3wnp Chain A Binding Site BS04

Receptor Information
>3wnp Chain A (length=699) Species: 1397 (Niallia circulans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGIERVFTDKARYNPGDAVSIRVQAKNGTGSSWSGAARLEIFHLENSVYT
SSQSLSLTNGQSTTLTFTWTAPSTDFRGYFVRIDAGTLGQGATAIDVSSD
FTKYPRYGYISEFESGETALESKAKVDQLAQDYHINAWQFYDWMWRHDKM
IKRTGGSIDSTWLDLFNREISWSTLQNQIDAVHDVNGKAMAYAMIYASRE
NYSPLGISPTWGIYEDSSHTNQFDVDVGDGSTYLYMFDPQNPNWQNYIHA
EYIDSINTAGFDGIHVAQMGQRSNVYDYNGNSIDLSTRFSPFLDQAKSVL
SANNPARDNLTYNIVDGTVNGWAVNDVSKNADLDFLYSEIWYLSDSYNQL
KNYIEQLRANGGNKAVVLAAYMNYADNAGTRYEAESASMTNVSTNTNHAG
YTGSGFVDQFASTGDKVSFAINAPEAGYYSLVFRYGNNTGANSTLNLYVD
GNFVQKLYFFNQSSWGTWKHDVWSQVPLTQGAHTVELRYESGNVGAVNLD
SLTLGTFDEHSVRLADAMMSASGATHIELGDDNQMLPHEYYPNRSKTMRS
SLKNAMKDHYNFITAYENLLFDSDVVPNDTGSQFVNLTGVSASGDGSANT
VWYINKRTSDYNIVHLINLLGNDNQWRNTASQPSFQTNLPAKIYIGADET
ISDVYLASPDLSGGETQELAFTSGTDAGGKYVSFTVPELKYWNMIYMLE
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 chain3wnp Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wnp Molecular engineering of cycloisomaltooligosaccharide glucanotransferase from Bacillus circulans T-3040: structural determinants for the reaction product size and reactivity.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		E424 E426 T443 G446 D541
Binding residue
(residue number reindexed from 1)		E383 E385 T402 G405 D500
Annotation score4
Enzymatic activity
Enzyme Commision number 2.4.1.248: cycloisomaltooligosaccharide glucanotransferase.
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:3wnp, PDBe:3wnp, PDBj:3wnp
PDBsum3wnp
PubMed25649478
UniProtP94286|CTA1_NIACI Cycloisomaltooligosaccharide glucanotransferase

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