Structure of PDB 3rm4 Chain A Binding Site BS01

Receptor Information
>3rm4 Chain A (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 ID3RM
InChIInChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)
InChIKeyGGFPYJPCWQIIKE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1[nH]c(nn1)N2CCN(CCOc3ccc(Br)cc3)CC2
OpenEye OEToolkits 1.7.2c1cc(ccc1OCCN2CCN(CC2)c3[nH]c(nn3)N)Br
ACDLabs 12.01Brc3ccc(OCCN2CCN(c1nnc(N)n1)CC2)cc3
FormulaC14 H19 Br N6 O
Name5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine
ChEMBLCHEMBL1215473
DrugBank
ZINCZINC000034123542
PDB chain3rm4 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rm4 Identification and Characterization of Acidic Mammalian Chitinase Inhibitors
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y27 D138 E140 M210 Y212 D213 Y267 E297 I300 W360 L364
Binding residue
(residue number reindexed from 1)		Y6 D117 E119 M189 Y191 D192 Y246 E276 I279 W339 L343
Annotation score1
Binding affinityMOAD: Kd=1.69uM
PDBbind-CN: -logKd/Ki=5.77,Kd=1.69uM
BindingDB: IC50=210nM,Kd=1690nM
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:3rm4, PDBe:3rm4, PDBj:3rm4
PDBsum3rm4
PubMed20666458
UniProtQ9BZP6|CHIA_HUMAN Acidic mammalian chitinase (Gene Name=CHIA)

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