Structure of PDB 2ntq Chain B Binding Site BS02

Receptor Information
>2ntq Chain B (length=342) Species: 198628 (Dickeya dadantii 3937) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATTYNAVVSKSSSDGKTFKTIADAIASAPAGSTPFVILIKNGVYNERLTI
TRNNLHLKGESRNGAVIAAATAAGTLKSDGSKWGTAGSSTITISAKDFSA
QSLTIRNDFDFPANQAKSDSDSSKIKDTQAVALYVTKSGDRAYFKDVSLV
GYQDTLYVSGGRSFFSDCRISGTVDFIFGDGTALFNNCDLVSRYRADVKS
GNVSGYLTAPSTNINQKYGLVITNSRVIRESDSVPAKSYGLGRPWHPTTT
FSDGRYADPNAIGQTVFLNTSMDNHIYGWDKMSGKDKNGNTIWFNPEDSR
FFEYKSYGAGATVSKDRRQLTDAQAAEYTQSKVLGDWTPTLP
Ligand information
Ligand IDADA
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-BKBMJHBISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1(C(C(OC(C1O)O)C(=O)O)O)O
CACTVS 3.341O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
CACTVS 3.341O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
ACDLabs 10.04O=C(O)C1OC(O)C(O)C(O)C1O
OpenEye OEToolkits 1.5.0[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O
FormulaC6 H10 O7
Namealpha-D-galactopyranuronic acid;
alpha-D-galacturonic acid;
D-galacturonic acid;
galacturonic acid;
ALPHA D-GALACTURONIC ACID
ChEMBL
DrugBankDB03511
ZINCZINC000004228259
PDB chain2ntq Chain D Residue 3 [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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PDB2ntq Molecular basis of the activity of the phytopathogen pectin methylesterase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T109 W269 T272
Binding residue
(residue number reindexed from 1)		T85 W245 T248
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q153 Q177 D178 D199 R267
Catalytic site (residue number reindexed from 1) Q129 Q153 D154 D175 R243
Enzyme Commision number 3.1.1.11: pectinesterase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0030599 pectinesterase activity
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0042545 cell wall modification
GO:0045490 pectin catabolic process
GO:0071555 cell wall organization
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0009279 cell outer membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2ntq, PDBe:2ntq, PDBj:2ntq
PDBsum2ntq
PubMed17717531
UniProtP0C1A9|PMEA_DICD3 Pectinesterase A (Gene Name=pemA)

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