Structure of PDB 3rm9 Chain A Binding Site BS01

Receptor Information
>3rm9 Chain A (length=377) 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
CNQGKFPLISTLKKALGLQSASCTAPA
Ligand information
Ligand ID613
InChIInChI=1S/C11H15ClN4/c12-9-1-3-10(4-2-9)15-5-7-16(8-6-15)11(13)14/h1-4H,5-8H2,(H3,13,14)
InChIKeyHYVSDWLVUBTZRD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2[H]/N=C(\N)/N1CCN(CC1)c2ccc(cc2)Cl
CACTVS 3.370NC(=N)N1CCN(CC1)c2ccc(Cl)cc2
ACDLabs 12.01Clc2ccc(N1CCN(C(=[N@H])N)CC1)cc2
OpenEye OEToolkits 1.7.2c1cc(ccc1N2CCN(CC2)C(=N)N)Cl
FormulaC11 H15 Cl N4
Name4-(4-chlorophenyl)piperazine-1-carboximidamide
ChEMBLCHEMBL1215544
DrugBank
ZINCZINC000003631917
PDB chain3rm9 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3rm9 Identification and Characterization of Acidic Mammalian Chitinase Inhibitors
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E140 D213 Y267 E297 I300 W360 L364
Binding residue
(residue number reindexed from 1)		E119 D192 Y246 E276 I279 W339 L343
Annotation score1
Binding affinityMOAD: Kd=17uM
PDBbind-CN: -logKd/Ki=4.77,Kd=17uM
BindingDB: Kd=17000nM,IC50=13000nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3rm9, PDBe:3rm9, PDBj:3rm9
PDBsum3rm9
PubMed20666458
UniProtQ9BZP6|CHIA_HUMAN Acidic mammalian chitinase (Gene Name=CHIA)

[Back to BioLiP]