Structure of PDB 4j3u Chain A Binding Site BS01

Receptor Information
>4j3u Chain A (length=870) Species: 4513 (Hordeum vulgare) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPDARAYWVTSDLIAWNVGELEQSVCLYASRAAAMSLSGIQGYDSKVELQ
PESAGLPETVTQKFPFISSYRAFRVPSSVDVASLVKCQLVVASFDVTGLQ
LPGVLDDMFAYTGPLGAVFSEDSVSLHLWAPTAQGVSVCFFDGPAGPALE
TVQLKESNGVWSVTGPREWENRYYLYEVDVYHPTKAQVLKCLAGDPYARS
LSANGARTWLVDINNETLKPASWDELADEKPKLDSFSDITIYELHIRDFS
AHDGTVDSDSRGGFRAFAYQASAGMEHLRKLSDAGLTHVHLLPSFHFAGV
DDIKSNWKFVDECELATFPPGSDMQQAAVVAIQEEDPYNWGYNPVLWGVP
KGSYASDPDGPSRIIEYRQMVQALNRIGLRVVMDVVYNHLDSSGPCGISS
VLDKIVPGYYVRRDTNGQIENSAAMNNTASEHFMVDRLIVDDLLNWAVNY
KVDGFRFDLMGHIMKRTMMRAKSALQSLTTDAHGVDGSKIYLYGEGWDFA
EVARNQRGINGSQLNMSGTGIGSFNDRIRDAINGGNPFGNPLQQGFNTGL
FLEPNGFYQGNEADTRRSLATYADQIQIGLAGNLRDYVLISHTGEAKKGS
EIHTFDGLPVGYTASPIETINYVSAHDNETLFDVISVKTPMILSVDERCR
INHLASSMMALSQGIPFFHAGDEILRSKSIDRDSYNSGDWFNKLDFTYET
NNWGVGLPPSEKNEDNWPLMKPRLENPSFKPAKGHILAALDSFVDILKIR
YSSPLFRLSTANDIKQRVRFHNTGPSLVPGVIVMGIEDARGESPEMAQLD
TNFSYVVTVFNVCPHEVSMDIPALASMGFELHPVQVNSSDTLVRKSAYEA
ATGRFTVPGRTVSVFVEPRC
Ligand information
Ligand IDSGD
InChIInChI=1S/C6H12O5S/c7-3-2(1-12)11-6(10)5(9)4(3)8/h2-10,12H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKeyOMLRWUJGVBOYQP-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)O)O)O)S
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CS
CACTVS 3.370O[C@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@H]1O
CACTVS 3.370O[CH]1O[CH](CS)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)S
FormulaC6 H12 O5 S
Name6-thio-alpha-D-glucopyranose;
6-thio-alpha-D-glucose;
6-thio-D-glucose;
6-thio-glucose
ChEMBLCHEMBL1159476
DrugBank
ZINC
PDB chain4j3u Chain C Residue 1 [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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PDB4j3u Oligosaccharide and substrate binding in the starch debranching enzyme barley limit dextrinase
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F514 D541 R544
Binding residue
(residue number reindexed from 1)		F499 D526 R529
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.34,Ki=0.46uM
Enzymatic activity
Catalytic site (original residue number in PDB) N219 H311 F312 K366 D473 E510 D642
Catalytic site (residue number reindexed from 1) N204 H296 F297 K351 D458 E495 D627
Enzyme Commision number 3.2.1.41: pullulanase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0046872 metal ion binding
GO:0051060 pullulanase activity
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4j3u, PDBe:4j3u, PDBj:4j3u
PDBsum4j3u
PubMed25562209
UniProtQ9FYY0

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