Structure of PDB 3njv Chain A Binding Site BS01

Receptor Information
>3njv Chain A (length=508) Species: 5053 (Aspergillus aculeatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFGITTSSSAYVIDTNAPNQLKFTVSRSSCDITSIIHYGTELQYSSQGSH
IGSGLGSATVTATQSGDYIKVTCVTDTLTQYMVVHNGDPIIHMATYITAE
PSIGELRFIARLNSDLLPNEEPFGDVSTTADGTAIEGSDVFLVGSETRSA
FYSSERFIDDQRHCIAGDAHRVCMILNQYESSSGGPFHRDINSNNGGSYN
ALYWYMNSGHVQTESYRMGLHGPYSMYFSRSGTPSTSIDTSFFADLDIKG
YVAASGRGKVAGTASGADSSMDWVVHWYNDAAQYWTYTSSSGSFTSPAMK
PGTYTMVYYQGEYAVATSSVTVSAGSTTTKNISGSVKTGTTIFKIGEWDG
QPTGFRNAANQLRMHPSDSRMSSWGPLTYTVGSSALTDFPMAVFKSVNNP
VTIKFTATSAQTGAATLRIGTTLSFAGGRPQATINSYTGSAPAAPTNLDS
RGVTRGAYRGLGEVYDVSIPSGTIVAGTNTITINVISGSSGDTYLSPNFI
FDCVELFQ
Ligand information
Ligand IDGTR
InChIInChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1
InChIKeyAEMOLEFTQBMNLQ-DTEWXJGMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6[C@@H]1([C@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O
ACDLabs 12.01C1(C(C(C(C(C(=O)O)O1)O)O)O)O
CACTVS 3.385O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.7.6C1(C(C(OC(C1O)O)C(=O)O)O)O
CACTVS 3.385O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
FormulaC6 H10 O7
Namebeta-D-galactopyranuronic acid;
beta-D-galacturonic acid;
D-galacturonic acid;
galacturonic acid
ChEMBL
DrugBankDB03652
ZINCZINC000004097542
PDB chain3njv Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3njv Structural and Biochemical Studies Elucidate the Mechanism of Rhamnogalacturonan Lyase from Aspergillus aculeatus.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S53 R111
Binding residue
(residue number reindexed from 1)		S53 R111
Annotation score4
Enzymatic activity
Enzyme Commision number 4.2.2.23: rhamnogalacturonan endolyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0016837 carbon-oxygen lyase activity, acting on polysaccharides
GO:0030246 carbohydrate binding
GO:0102210 rhamnogalacturonan endolyase activity
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0005975 carbohydrate metabolic process
GO:0009056 catabolic 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
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Cellular Component
External links
PDB RCSB:3njv, PDBe:3njv, PDBj:3njv
PDBsum3njv
PubMed20851126
UniProtQ00019|RGLA_ASPAC Rhamnogalacturonate lyase A (Gene Name=rglA)

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