Structure of PDB 3n7h Chain A Binding Site BS01

Receptor Information
>3n7h Chain A (length=125) Species: 7165 (Anopheles gambiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTTPRRDAEYPPPELLEALKPLHDICLGKTGVTEEAIKKFSDEEIHEDEK
LKCYMNCLFHEAKVVDDNGDVHLEKLHDSLPSSMHDIAMHMGKRCLYPEG
ETLCDKAFWLHKCWKQSDPKHYFLV
Ligand information
Ligand IDDE3
InChIInChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
InChIKeyMMOXZBCLCQITDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N(CC)CC)c1cccc(c1)C
CACTVS 3.370CCN(CC)C(=O)c1cccc(C)c1
OpenEye OEToolkits 1.7.0CCN(CC)C(=O)c1cccc(c1)C
FormulaC12 H17 N O
NameN,N-diethyl-3-methylbenzamide
ChEMBLCHEMBL1453317
DrugBankDB11282
ZINCZINC000000001291
PDB chain3n7h Chain A Residue 129 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3n7h Anopheles gambiae odorant binding protein crystal complex with the synthetic repellent DEET: implications for structure-based design of novel mosquito repellents.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L76 H77 A88 M89 G92 W114
Binding residue
(residue number reindexed from 1)		L76 H77 A88 M89 G92 W114
Annotation score1
Binding affinityMOAD: Kd=31.3uM
PDBbind-CN: -logKd/Ki=4.50,Kd=31.3uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005549 odorant binding
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Cellular Component
External links
PDB RCSB:3n7h, PDBe:3n7h, PDBj:3n7h
PDBsum3n7h
PubMed21671117
UniProtQ8T6S0

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