Structure of PDB 1ib4 Chain B Binding Site BS01

Receptor Information
>1ib4 Chain B (length=339) Species: 5053 (Aspergillus aculeatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATTCTFSGSNGASSASKSKTSCSTIVLSNVAVPSGTTLDLTKLNDGTHVI
FSGETTFGYKEWSGPLISVSGSDLTITGASGHSINGDGSRWWDGEGGNGG
KTKPKFFAAHSLTNSVISGLKIVNSPVQVFSVAGSDYLTLKDITIDNSDG
DDNGGHNTDAFDIGTSTYVTISGATVYNQDDCVAVNSGENIYFSGGYCSG
GHGLSIGSVGGRSDNTVKNVTFVDSTIINSDNGVRIKTNIDTTGSVSDVT
YKDITLTSIAKYGIVVQQNYGDTSSTPTTGVPITDFVLDNVHGSVVSSGT
NILISCGSGSCSDWTWTDVSVSGGKTSSKCTNVPSGASC
Ligand information
Ligand IDMAN
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-PQMKYFCFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(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
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-mannopyranose;
alpha-D-mannose;
D-mannose;
mannose
ChEMBLCHEMBL365590
DrugBank
ZINCZINC000003860903
PDB chain1ib4 Chain B Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ib4 The X-ray structure of Aspergillus aculeatus polygalacturonase and a modeled structure of the polygalacturonase-octagalacturonate complex.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T3 T5
Binding residue
(residue number reindexed from 1)		T3 T5
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D159 D180 D181 H202 R235 K237
Catalytic site (residue number reindexed from 1) D159 D180 D181 H202 R235 K237
Enzyme Commision number 3.2.1.15: endo-polygalacturonase.
Gene Ontology
Molecular Function
GO:0004650 polygalacturonase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0045490 pectin catabolic process
GO:0071555 cell wall organization
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1ib4, PDBe:1ib4, PDBj:1ib4
PDBsum1ib4
PubMed11518536
UniProtO74213|PGLR1_ASPAC Endopolygalacturonase I (Gene Name=pgaI)

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