Structure of PDB 3aru Chain A Binding Site BS03

Receptor Information
>3aru 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 IDPNX
InChIInChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
InChIKeyBYPFEZZEUUWMEJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12
ACDLabs 10.04O=C2N(c1ncn(c1C(=O)N2CCCCC(=O)C)C)C
OpenEye OEToolkits 1.5.0CC(=O)CCCCN1C(=O)c2c(ncn2C)N(C1=O)C
FormulaC13 H18 N4 O3
Name3,7-DIMETHYL-1-(5-OXOHEXYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE;
PENTOXIFYLLINE
ChEMBLCHEMBL628
DrugBankDB00806
ZINCZINC000001530776
PDB chain3aru Chain A Residue 608 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3aru Potent family-18 chitinase inhibitors: x-ray structures, affinities, and binding mechanisms
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W168 N208 A212 H228 D229
Binding residue
(residue number reindexed from 1)		W147 N187 A191 H207 D208
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.22,Kd=600uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3aru, PDBe:3aru, PDBj:3aru
PDBsum3aru
PubMed21531720
UniProtQ9AMP1

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