Structure of PDB 7vrg Chain A Binding Site BS01

Receptor Information
>7vrg Chain A (length=540) Species: 93504 (Ostrinia furnacalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YTKFAPPGKPSLGWGERTFAIVEVNQAATAYNQLVTKRDSADVSVTWNVW
SGDPADKARVLLNDKEFWSGTGGAAGSASFKVKKGGRYQMVVELCNADGC
SQSDATEIIVADTDGSHLPPLDYNMGEKNKPFKQTSGKVVGAYFVEWGVY
PRKFPVDRVPIPNLTHLLYGFIPICGGDGINDSLKEIEGSFQALQRSCSG
REDFKVSIHDPWAALQKPQKGLSSWNEPYKGNFGQLMMLKQAKPDLKILP
SIGGWTLADPFFFFTDETKRRRFVASVKDFLQTWKFFDGVDIDWEFPGGK
GANPNLGSPKDGEIYVLLMKELREMLNELSAETGRKYELTSAISAGWDKI
QVVDYSAAQKYMDHIFFMSYDFKGAWSNDTLGHQASLYAPDWNEKETYTT
DFGVQFLLAQGVSPKKIVVGVAMYGRGWTGVHGYKDNNPFTGNATGPVKG
TWQDGVVDYREIATEIAQGKWEYHYDKVAQAPYVFRPATGDLITYDDARS
TIEKGKYVRANKLGGLFAWEIDADNGDILNAMNMGLGNSA
Ligand information
Ligand ID7U8
InChIInChI=1S/C22H14Cl3N3O2/c1-30-22(29)21-20(14-8-26-18-3-2-10(23)4-11(14)18)15(9-28-21)13-7-27-19-6-17(25)16(24)5-12(13)19/h2-9,26-28H,1H3
InChIKeyHJXJUNZGSRTQEN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)c1c(c(c[nH]1)c2c[nH]c3c2cc(c(c3)Cl)Cl)c4c[nH]c5c4cc(cc5)Cl
CACTVS 3.385COC(=O)c1[nH]cc(c2c[nH]c3cc(Cl)c(Cl)cc23)c1c4c[nH]c5ccc(Cl)cc45
FormulaC22 H14 Cl3 N3 O2
Namemethyl 4-[5,6-bis(chloranyl)-1H-indol-3-yl]-3-(5-chloranyl-1H-indol-3-yl)-1H-pyrrole-2-carboxylate;
Lynamicin B
ChEMBLCHEMBL489557
DrugBank
ZINC
PDB chain7vrg 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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PDB7vrg Lynamicin B is a Potential Pesticide by Acting as a Lepidoptera-Exclusive Chitinase Inhibitor.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		W268 F309 S357 G359 K362 M381 Y383 D384 W389 Y411 R439
Binding residue
(residue number reindexed from 1)		W255 F296 S344 G346 K349 M368 Y370 D371 W376 Y398 R426
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004568 chitinase activity
GO:0008061 chitin binding
GO:0016798 hydrolase activity, acting on glycosyl bonds
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:7vrg, PDBe:7vrg, PDBj:7vrg
PDBsum7vrg
PubMed34797675
UniProtQ4AE59

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