Structure of PDB 3aru Chain A Binding Site BS01

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 606 [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)		F316 G367 K370 D392 F393 W397 Y435
Binding residue
(residue number reindexed from 1)		F295 G346 K349 D371 F372 W376 Y414
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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