Structure of PDB 3rm8 Chain B Binding Site BS01

Receptor Information
>3rm8 Chain B (length=373) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YQLTCYFTNWAQYRPGLGRFMPDDINPCLCTHLIYAFAGMQNNEITTIEW
NDVTLYQAFNGLKNKNSQLKTLLAIGGWNFGTAPFTAMVSTPENRQTFIT
SVIKFLRQYEFDGLDFDWEYPGSRGSPPQDKHLFTVLVQEMREAFEQEAK
QINKPRLMVTAAVAAGISNIQSGYEIPQLSQYLDYIHVMTYDLHGSWEGY
TGENSPLYKYPTDTGSNAYLNVDYVMNYWKDNGAPAEKLIVGFPTYGHNF
ILSNPSNTGIGAPTSGAGPAGPYAKESGIWAYYEICTFLKNGATQGWDAP
QEVPYAYQGNVWVGYDNVKSFDIKAQWLKHNKFGGAMVWAIDLDDFTGTF
CNQGKFPLISTLKKALGLQSASC
Ligand information
Ligand IDRM8
InChIInChI=1S/C19H22N4/c1-15-17(16-6-2-3-7-18(16)21-15)14-22-10-12-23(13-11-22)19-8-4-5-9-20-19/h2-9,21H,10-14H2,1H3
InChIKeyZAXKSLQZANTESC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1[nH]c2ccccc2c1CN3CCN(CC3)c4ccccn4
OpenEye OEToolkits 1.7.2Cc1c(c2ccccc2[nH]1)CN3CCN(CC3)c4ccccn4
ACDLabs 12.01n1ccccc1N4CCN(Cc2c(nc3ccccc23)C)CC4
FormulaC19 H22 N4
Name2-methyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-indole
ChEMBLCHEMBL1215474
DrugBank
ZINCZINC000002490706
PDB chain3rm8 Chain B Residue 417 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rm8 Identification and Characterization of Acidic Mammalian Chitinase Inhibitors
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W99 D138 M210 Y212 D213 Y267 E297 I300 W360
Binding residue
(residue number reindexed from 1)		W78 D117 M189 Y191 D192 Y246 E276 I279 W339
Annotation score1
Binding affinityMOAD: ic50=0.7uM
BindingDB: IC50=700nM
Enzymatic activity
Catalytic site (original residue number in PDB) D136 D138 E140 Y212
Catalytic site (residue number reindexed from 1) D115 D117 E119 Y191
Enzyme Commision number 3.2.1.14: chitinase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008061 chitin binding
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3rm8, PDBe:3rm8, PDBj:3rm8
PDBsum3rm8
PubMed20666458
UniProtQ9BZP6|CHIA_HUMAN Acidic mammalian chitinase (Gene Name=CHIA)

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