Structure of PDB 3as3 Chain A Binding Site BS01

Receptor Information
>3as3 Chain A (length=567) 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
IDADNGDILNAMHEGMA
Ligand information
Ligand IDI5I
InChIInChI=1S/C12H9N3OS/c17-7-15-9-1-2-10-8(5-9)6-11(16-10)12-13-3-4-14-12/h1-2,5-6H,3-4H2,(H,13,14)
InChIKeyRUDBUHTXVGVWTA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(cc1N=C=S)cc(o2)C3=NCCN3
ACDLabs 12.01S=C=N\c3cc1c(oc(c1)C2=NCCN2)cc3
CACTVS 3.370S=C=Nc1ccc2oc(cc2c1)C3=NCCN3
FormulaC12 H9 N3 O S
Name2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole;
2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran
ChEMBLCHEMBL1256146
DrugBank
ZINCZINC000000025670
PDB chain3as3 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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PDB3as3 Potent family-18 chitinase inhibitors: x-ray structures, affinities, and binding mechanisms
Resolution2.4 Å
Binding residue
(original residue number in PDB)		W397 R463
Binding residue
(residue number reindexed from 1)		W376 R442
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.80,IC50=160uM
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:3as3, PDBe:3as3, PDBj:3as3
PDBsum3as3
PubMed21531720
UniProtQ9AMP1

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