Structure of PDB 1qy1 Chain A Binding Site BS01

Receptor Information
>1qy1 Chain A (length=157) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEASSTGRNFNVEKINGEWHTIILASDKREKIEDNGNFRLFLEQIHVLEK
SLVLKFHTVRDEECSELSMVADKTEKAGEYSVTYDGFNTFTIPKTDYDNF
LMAHLINEKDGETFQLMGLYGREPDLSSDIKERFAQLCEEHGILRENIID
LSNANRC
Ligand information
Ligand IDPRZ
InChIInChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3
InChIKeyUXFSPRAGHGMRSQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(c1nccnc1CC(C)C)C
OpenEye OEToolkits 1.5.0CC(C)Cc1c(nccn1)OC
CACTVS 3.341COc1nccnc1CC(C)C
FormulaC9 H14 N2 O
Name2-ISOBUTYL-3-METHOXYPYRAZINE
ChEMBLCHEMBL97355
DrugBankDB04512
ZINCZINC000000156517
PDB chain1qy1 Chain A Residue 300 [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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PDB1qy1 Thermodynamics of Binding of 2-Methoxy-3-isopropylpyrazine and 2-Methoxy-3-isobutylpyrazine to the Major Urinary Protein.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L40 F56 F90 A103 L116 Y120
Binding residue
(residue number reindexed from 1)		L40 F56 F90 A103 L116 Y120
Annotation score1
Binding affinityMOAD: Kd=0.3uM
PDBbind-CN: -logKd/Ki=6.52,Kd=0.3uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0036094 small molecule binding

View graph for
Molecular Function
External links
PDB RCSB:1qy1, PDBe:1qy1, PDBj:1qy1
PDBsum1qy1
PubMed14871097
UniProtP11588|MUP1_MOUSE Major urinary protein 1 (Gene Name=Mup1)

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