Structure of PDB 3vmw Chain A Binding Site BS01

Receptor Information
>3vmw Chain A (length=324) Species: 122631 (Bacillus sp. N16-5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPQGYASMNGGTTGGAGGRVEYASTGAQIQQLIDNRSRSNNPDEPLTIYV
NGTITQGNSPQSLIDVKNHRGKAHEIKNISIIGVGTNGEFDGIGIRLSNA
HNIIIQNVSIHHVREGEGTAIEVTDDSKNVWIDHNEFYSEFPGNGDSDYY
DGLVDMKRNAEYITVSWNKFENHWKTMLVGHTDNASLAPDKITYHHNYFN
NLNSRVPLIRYADVHMFNNYFKDINDTAINSRVGARVFVENNYFDNVGSG
QADPTTGFIKGPVGWFYGSPSTGYWNLRGNVFVNTPNSHLNSTTNFTPPY
SYQVQSATQAKSSVEQHSGVGVIN
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 chain3vmw 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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PDB3vmw Crystal structure and substrate-binding mode of a novel pectate lyase from alkaliphilic Bacillus sp. N16-5.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D228 K262 Y269
Binding residue
(residue number reindexed from 1)		D226 K260 Y267
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) E119 T121 D148 D153 D157 S206 R207 P209
Catalytic site (residue number reindexed from 1) E117 T119 D146 D151 D155 S204 R205 P207
Enzyme Commision number 4.2.2.2: pectate lyase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0030570 pectate lyase activity
Biological Process
GO:0000272 polysaccharide catabolic process
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:3vmw, PDBe:3vmw, PDBj:3vmw
PDBsum3vmw
PubMed22414692
UniProtD0VP31

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