Structure of PDB 3nht Chain A Binding Site BS01

Receptor Information
>3nht Chain A (length=295) Species: 30069 (Anopheles stephensi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPWKALDAEQALYVYKRCYEDHLPSGSDRKTYMTLWNAWRLEPNDAITHC
YAKCVLTGLQIYDPQENAFKSDRIPVQYQAYKTITQSKQKEVTEYQKALA
AANAKSGSCVDLYNAYLPVHNRFVNLSRQLYHGTVEGAAKIYAAMPEIKQ
KGESFHAYCEKRAWKGNKQSEWKNGRRYKLTGSPELKDAIDCIFRGLRYM
DDTGLKVDEIVRDFNLINKSELEPEVRSVLASCKGSEAYDYYVCLVNSRL
KQHFKNAFDFHELRSADYAYLLRKVYENPEKVKEEMKKLNTTVHF
Ligand information
Ligand IDU46
InChIInChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17-,18+,19-,20-/m1/s1
InChIKeyLQANGKSBLPMBTJ-ZESXDWFFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O
CACTVS 3.341CCCCC[CH](O)C=C[CH]1[CH]2C[CH](CO2)[CH]1CC=CCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCC[C@H](\C=C\[C@H]1[C@H]2C[C@@H]([C@@H]1C\C=C/CCCC(=O)O)CO2)O
CACTVS 3.341CCCCC[C@@H](O)/C=C/[C@H]1[C@H]2C[C@H](CO2)[C@@H]1C\C=C/CCCC(O)=O
ACDLabs 10.04O=C(O)CCC\C=C/CC2C(/C=C/C(O)CCCCC)C1OCC2C1
FormulaC21 H34 O4
Name(5E)-7-{6-[(1E)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1]HEPT-5-YL}HEPT-5-ENOIC ACID;
9,11-DIDEOXY-9,11-METHANOEPOXY PROSTAGLANDIN F2
ChEMBL
DrugBank
ZINCZINC000043772225
PDB chain3nht 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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PDB3nht The function and three-dimensional structure of a thromboxane a(2)/cysteinyl leukotriene-binding protein from the saliva of a mosquito vector of the malaria parasite.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		Y16 Y20 W37 W40 L42 Y52 V56 G134 T135 K152
Binding residue
(residue number reindexed from 1)		Y15 Y19 W36 W39 L41 Y51 V55 G133 T134 K151
Annotation score1
Binding affinityMOAD: Kd=98nM
PDBbind-CN: -logKd/Ki=7.01,Kd=98nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005549 odorant binding
GO:0090729 toxin activity
Biological Process
GO:0007608 sensory perception of smell
GO:0035821 modulation of process of another organism
GO:0042311 vasodilation
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3nht, PDBe:3nht, PDBj:3nht
PDBsum3nht
PubMed21152418
UniProtQ95NY5|D7L1_ANOST Long form salivary protein D7L1 (Gene Name=D7L1)

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