Structure of PDB 3arx Chain A Binding Site BS01

Receptor Information
>3arx 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 IDPOY
InChIInChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
InChIKeyRBQOQRRFDPXAGN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCn1cnc2c1C(=O)N(C(=O)N2C)CCCCC(=O)C
CACTVS 3.370CCCn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12
ACDLabs 12.01O=C2c1n(cnc1N(C(=O)N2CCCCC(=O)C)C)CCC
FormulaC15 H22 N4 O3
Name3-methyl-1-(5-oxohexyl)-7-propyl-3,7-dihydro-1H-purine-2,6-dione;
Propentofylline
ChEMBLCHEMBL1079905
DrugBankDB06479
ZINCZINC000001915505
PDB chain3arx Chain A Residue 606 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3arx Potent family-18 chitinase inhibitors: x-ray structures, affinities, and binding mechanisms
Resolution1.16 Å
Binding residue
(original residue number in PDB)		W275 G367 K370 D392 W397 Y435
Binding residue
(residue number reindexed from 1)		W254 G346 K349 D371 W376 Y414
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.33,Kd=4.7uM
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:3arx, PDBe:3arx, PDBj:3arx
PDBsum3arx
PubMed21531720
UniProtQ9AMP1

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