Structure of PDB 3arv Chain A Binding Site BS01

Receptor Information
>3arv Chain A (length=575) 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
IGGWTLSDPFYDFVDKKNRDTFVASVKKFLKTWKFYDGVDIDWEFPGGGG
AAADKGDPVNDGPAYIALMRELRVMLDELEAETGRTYELTSAIGVGYDKI
EDVDYADAVQYMDYIFAMTYDFYGGWNNVPGHQTALYCGSFMRPGQCDGG
GVDENGEPYKGPAYTADNGIQLLLAQGVPANKLVLGTAMYGRGWEGVTPD
TLTDPNDPMTGTATGKLKGSTAQGVWEDGVIDYKGIKSFMLGANNTGING
FEYGYDAQAEAPWVWNRSTGELITFDDHRSVLAKGNYAKSLGLAGLFSWE
IDADNGDILNAMHEGMAGGVVTPPN
Ligand information
Ligand IDSAU
InChIInChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
InChIKeyINVGWHRKADIJHF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[n+]1cc2c(ccc3c2OCO3)c4c1c5cc6c(cc5cc4)OCO6
ACDLabs 12.01O1c3c(OC1)c2c[n+](c5c(c2cc3)ccc6cc4OCOc4cc56)C
CACTVS 3.370C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14
FormulaC20 H14 N O4
Name13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium;
Sanguinarine
ChEMBLCHEMBL417799
DrugBank
ZINCZINC000000000706
PDB chain3arv Chain A Residue 606 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3arv Potent family-18 chitinase inhibitors: x-ray structures, affinities, and binding mechanisms
Resolution1.5 Å
Binding residue
(original residue number in PDB)		W275 W397
Binding residue
(residue number reindexed from 1)		W254 W376
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.64,Kd=2.3uM
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:3arv, PDBe:3arv, PDBj:3arv
PDBsum3arv
PubMed21531720
UniProtQ9AMP1

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