Structure of PDB 1j0i Chain B Binding Site BS02

Receptor Information
>1j0i Chain B (length=588) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRKEAIYHRPADNFAYAYDSETLHLRLRTKKDDIDRVELLHGDPYDWQNG
AWQFQMMPMRKTGSDELFDYWFAEVKPPYRRLRYGFVLYSGEEKLVYTEK
GFYFEVPTDDTAYYFCFPFLHRVDLFEAPDWVKDTVWYQIFPERFANGNP
SISPEGSRPWGSEDPTPTSFFGGDLQGIIDHLDYLVDLGITGIYLTPIFR
SPSNHKYDTADYFEVDPHFGDKETLKTLIDRCHEKGIRVMLDAVFNHCGY
EFAPFQDVWKNGESSKYKDWFHIHEFPLQTEPRPNYDTFAFVPQMPKLNT
ANPEVKRYLLDVATYWIREFDIDGWRLDVANEIDHEFWREFRQEVKALKP
DVYILGEIWHDAMPWLRGDQFDAVMNYPFTDGVLRFFAKEEISARQFANQ
MMHVLHSYPNNVNEAAFNLLGSHDTSRILTVCGGDIRKVKLLFLFQLTFT
GSPCIYYGDEIGMTGGNDPECRKCMVWDPMQQNKELHQHVKQLIALRKQY
RSLRRGEISFLHADDEMNYLIYKKTDGDETVLVIINRSDQKADIPIPLDA
RGTWLVNLLTGERFAAEAETLCTSLPPYGFVLYAIEHW
Ligand information
Ligand IDGLC
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKeyWQZGKKKJIJFFOK-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-glucopyranose;
alpha-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL423707
DrugBank
ZINCZINC000003861213
PDB chain1j0i Chain D Residue 2 [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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PDB1j0i Three-dimensional structure and substrate binding of Bacillus stearothermophilus neopullulanase
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H205 Y207 D468 R472
Binding residue
(residue number reindexed from 1)		H205 Y207 D468 R472
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D242 R326 D328 E357 H423 D424
Catalytic site (residue number reindexed from 1) D242 R326 D328 E357 H423 D424
Enzyme Commision number 3.2.1.135: neopullulanase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0005509 calcium ion binding
GO:0005536 D-glucose binding
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0031216 neopullulanase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1j0i, PDBe:1j0i, PDBj:1j0i
PDBsum1j0i
PubMed12547200
UniProtP38940|NEPU_GEOSE Neopullulanase (Gene Name=nplT)

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