Structure of PDB 6jmn Chain A Binding Site BS01

Receptor Information
>6jmn Chain A (length=536) Species: 93504 (Ostrinia furnacalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APPGKPSLGWGERTFAIVEVNQAATAYNQLVTKRDSADVSVTWNVWSGDP
ADKARVLLNDKEFWSGTGGAAGSASFKVKKGGRYQMVVELCNADGCSQSD
ATEIIVADTDGSHLPPLDYNMGEKNKPFKQTSGKVVGAYFVEWGVYPRKF
PVDRVPIPNLTHLLYGFIPICGGDGINDSLKEIEGSFQALQRSCSGREDF
KVSIHDPWAALQKPQKGLSSWNEPYKGNFGQLMMLKQAKPDLKILPSIGG
WTLADPFFFFTDETKRRRFVASVKDFLQTWKFFDGVDIDWEFPGGKGANP
NLGSPKDGEIYVLLMKELREMLNELSAETGRKYELTSAISAGWDKIQVVD
YSAAQKYMDHIFFMSYDFKGAWSNDTLGHQASLYAPDWNEKETYTTDFGV
QFLLAQGVSPKKIVVGVAMYGRGWTGVHGYKDNNPFTGNATGPVKGTWQD
GVVDYREIATEIAQGKWEYHYDKVAQAPYVFRPATGDLITYDDARSTIEK
GKYVRANKLGGLFAWEIDADNGDILNAMNMGLGNSA
Ligand information
Ligand IDBV0
InChIInChI=1S/C24H24N6O3/c1-15-5-3-9-29-21(15)28-22-19(24(29)32)11-18(20(25)30(22)14-17-7-4-10-33-17)23(31)27-13-16-6-2-8-26-12-16/h2-3,5-6,8-9,11-12,17,25H,4,7,10,13-14H2,1H3,(H,27,31)/p+1/t17-/m1/s1
InChIKeyXPXWHWPEIBBBCJ-QGZVFWFLSA-O
SMILES
SoftwareSMILES
CACTVS 3.385CC1=CC=CN2C(=O)c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[CH]5CCCO5)c3N=C12
CACTVS 3.385CC1=CC=CN2C(=O)c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[C@H]5CCCO5)c3N=C12
OpenEye OEToolkits 2.0.6CC1=CC=CN2C1=Nc3c(cc(c([n+]3CC4CCCO4)N)C(=O)NCc5cccnc5)C2=O
OpenEye OEToolkits 2.0.6CC1=CC=CN2C1=Nc3c(cc(c([n+]3C[C@H]4CCCO4)N)C(=O)NCc5cccnc5)C2=O
FormulaC24 H25 N6 O3
Name6-azanyl-11-methyl-2-oxidanylidene-7-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6jmn Chain A Residue 601 [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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PDB6jmn A Series of Compounds Bearing a Dipyrido-Pyrimidine Scaffold Acting as Novel Human and Insect Pest Chitinase Inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y156 W268 E308 M381 Y383 D384 W389 R439 W532
Binding residue
(residue number reindexed from 1)		Y139 W251 E291 M364 Y366 D367 W372 R422 W515
Annotation score1
Binding affinityMOAD: Kd=0.085uM
Enzymatic activity
Catalytic site (original residue number in PDB) D304 D306 E308 Y383
Catalytic site (residue number reindexed from 1) D287 D289 E291 Y366
Enzyme Commision number ?
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:6jmn, PDBe:6jmn, PDBj:6jmn
PDBsum6jmn
PubMed31928006
UniProtQ4AE59

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