Structure of PDB 1qy2 Chain A Binding Site BS01

Receptor Information
>1qy2 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 IDIPZ
InChIInChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
InChIKeyNTOPKICPEQUPPH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1nccnc1C(C)C
ACDLabs 10.04O(c1nccnc1C(C)C)C
OpenEye OEToolkits 1.5.0CC(C)c1c(nccn1)OC
FormulaC8 H12 N2 O
Name2-ISOPROPYL-3-METHOXYPYRAZINE;
2-METHOXY-3-ISOPROPYLPYRAZINE
ChEMBLCHEMBL96852
DrugBankDB01760
ZINCZINC000000156526
PDB chain1qy2 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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PDB1qy2 Thermodynamics of Binding of 2-Methoxy-3-isopropylpyrazine and 2-Methoxy-3-isobutylpyrazine to the Major Urinary Protein.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L40 F56 Y120
Binding residue
(residue number reindexed from 1)		L40 F56 Y120
Annotation score1
Binding affinityMOAD: Kd=1.8uM
PDBbind-CN: -logKd/Ki=5.74,Kd=1.8uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0036094 small molecule binding

View graph for
Molecular Function
External links
PDB RCSB:1qy2, PDBe:1qy2, PDBj:1qy2
PDBsum1qy2
PubMed14871097
UniProtP11589|MUP2_MOUSE Major urinary protein 2 (Gene Name=Mup2)

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