Structure of PDB 3as1 Chain A Binding Site BS01

Receptor Information
>3as1 Chain A (length=570) Species: 669 (Vibrio harveyi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APTAPSIDMYGSNNLQFSKIELAMETTSGYNDMVKYHELAKIKVKFNQWS
GTSGDTYNVYFDGVKVATGAITGSQTTASFEYGQGGLYQMEIEACDATGC
SKSAPVEITIADTDGSHLKPLTMNVDPNNKSYNTDPSIVMGTYFVEWGIY
GRDYTVDNMPVDNLTHILYGFIPICGPNESVKSVGGNSFNALQTACRGVN
DYEVVIHDPWAAYQKSFPQAGHEYSTPIKGNYAMLMALKQRNPDLKIIPS
IGGGTLSDPFYDFVDKKNRDTFVASVKKFLKTWKFYDGVDIDWEFPGGGG
AAADKGDPVNDGPAYIALMRELRVMLDELEAETGRTYELTSAIGVGYDKI
EDVDYADAVQYMDYIFAMTYDFYGGWNNVPGHQTALYCGSFMRPGQCDGG
GVDENGEPYKGPAYTADNGIQLLLAQGVPANKLVLGTAMYGRGWEGVTPD
TLTDPNDPMTGTATGKLKGSTAQGVWEDGVIDYKGIKSFMLGANNTGING
FEYGYDAQAEAPWVWNRSTGELITFDDHRSVLAKGNYAKSLGLAGLFSWE
IDADNGDILNAMHEGMAGGV
Ligand information
Ligand IDCTI
InChIInChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
InChIKeyLLEJIEBFSOEYIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
ACDLabs 12.01O1c3c(OC1)cc2ccc4c5c(c[n+](c4c2c3)C)c(OC)c(OC)cc5
OpenEye OEToolkits 1.7.0C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5
FormulaC21 H18 N O4
Name1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;
chelerythrine
ChEMBLCHEMBL13045
DrugBankDB17024
ZINCZINC000003872044
PDB chain3as1 Chain A Residue 607 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3as1 Potent family-18 chitinase inhibitors: x-ray structures, affinities, and binding mechanisms
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G320 G321 A322
Binding residue
(residue number reindexed from 1)		G299 G300 A301
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.02,IC50=95uM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 D313 E315 Y391
Catalytic site (residue number reindexed from 1) D290 D292 E294 Y370
Enzyme Commision number 3.2.1.14: chitinase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004568 chitinase activity
GO:0008061 chitin binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006032 chitin catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3as1, PDBe:3as1, PDBj:3as1
PDBsum3as1
PubMed21531720
UniProtQ9AMP1

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