Structure of PDB 1nhc Chain B Binding Site BS01

Receptor Information
>1nhc Chain B (length=336) Species: 5061 (Aspergillus niger) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STCTFTSASEASESISSCSDVVLSSIEVPAGETLDLSDAADGSTITFEGT
TSFGYKEWKGPLIRFGGKDLTVTMADGAVIDGDGSRWWDSKGTNGGKTKP
KFMYIHDVEDSTFKGINIKNTPVQAISVQATNVHLNDFTIDNSDGDDNGG
HNTDGFDISESTGVYISGATVKNQDDCIAINSGESISFTGGTCSGGHGLS
IGSVGGRDDNTVKNVTISDSTVSNSANGVRIKTIYKETGDVSEITYSNIQ
LSGITDYGIVIEQDYENGSPTGTPSTGIPITDVTVDGVTGTLEDDATQVY
ILCGDGSCSDWTWSGVDLSGGKTSDKCENVPSGASC
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 chain1nhc Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nhc Structural insights into the processivity of endopolygalacturonase I from Aspergillus niger.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E42 S46
Binding residue
(residue number reindexed from 1)		E10 S14
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D186 D207 D208 H229 R262 K264
Catalytic site (residue number reindexed from 1) D154 D175 D176 H197 R230 K232
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1nhc, PDBe:1nhc, PDBj:1nhc
PDBsum1nhc
PubMed14623112
UniProtP26213|PGLR1_ASPNG Endopolygalacturonase I (Gene Name=pgaI)

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