Structure of PDB 4aio Chain A Binding Site BS04

Receptor Information
>4aio Chain A (length=883) Species: 4513 (Hordeum vulgare) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFMPDARAYWVTSDLIAWNVGELEAQSVCLYASRAAAMSLSPSNGGIQGY
DSKVELQPESAGLPETVTQKFPFISSYRAFRVPSSVDVASLVKCQLVVAS
FGADGKHVDVTGLQLPGVLDDMFAYTGPLGAVFSEDSVSLHLWAPTAQGV
SVCFFDGPAGPALETVQLKESNGVWSVTGPREWENRYYLYEVDVYHPTKA
QVLKCLAGDPYARSLSANGARTWLVDINNETLKPASWDELADEKPKLDSF
SDITIYELHIRDFSAHDGTVDSDSRGGFRAFAYQASAGMEHLRKLSDAGL
THVHLLPSFHFAGVDDIKSNWKFVDECELATFPPGSDMQQAAVVAIQEED
PYNWGYNPVLWGVPKGSYASDPDGPSRIIEYRQMVQALNRIGLRVVMDVV
YNHLDSSGPCGISSVLDKIVPGYYVRRDTNGQIENSAAMNNTASEHFMVD
RLIVDDLLNWAVNYKVDGFRFDLMGHIMKRTMMRAKSALQSLTTDAHGVD
GSKIYLYGEGWDFAEVARNQRGINGSQLNMSGTGIGSFNDRIRDAINGGN
PFGNPLQQGFNTGLFLEPNGFYQGNEADTRRSLATYADQIQIGLAGNLRD
YVLISHTGEAKKGSEIHTFDGLPVGYTASPIETINYVSAHDNETLFDVIS
VKTPMILSVDERCRINHLASSMMALSQGIPFFHAGDEILRSKSIDRDSYN
SGDWFNKLDFTYETNNWGVGLPPSEKNEDNWPLMKPRLENPSFKPAKGHI
LAALDSFVDILKIRYSSPLFRLSTANDIKQRVRFHNTGPSLVPGVIVMGI
EDARGESPEMAQLDTNFSYVVTVFNVCPHEVSMDIPALASMGFELHPVQV
NSSDTLVRKSAYEAATGRFTVPGRTVSVFVEPR
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 chain4aio Chain A Residue 1890 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aio Structure of the Starch-Debranching Enzyme Barley Limit Dextrinase Reveals Homology of the N-Terminal Domain to Cbm21.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S297 L301 G393
Binding residue
(residue number reindexed from 1)		S296 L300 G392
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N219 H311 F312 K366 D473 E510 D642
Catalytic site (residue number reindexed from 1) N218 H310 F311 K365 D472 E509 D641
Enzyme Commision number 3.2.1.41: pullulanase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0051060 pullulanase activity
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4aio, PDBe:4aio, PDBj:4aio
PDBsum4aio
PubMed22949184
UniProtO48541

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