Structure of PDB 2pql Chain A Binding Site BS01

Receptor Information
>2pql Chain A (length=144) Species: 7165 (Anopheles gambiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETVQDCENKLPPSLKSRLCEIRRYEIIEGPEMDKHIHCVMRALDFVYEDG
RGDYHKLYDPLNIIELDKRHDVNLEKCIGECVQVPTSERAHVFYKCLLKS
TTGRTFKKVFDLMELKKAGKVPQHQRYTAEFVQIMKDYDKALNC
Ligand information
Ligand IDTSS
InChIInChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
InChIKeyAPJYDQYYACXCRM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCc1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CCN
ACDLabs 10.04c1cccc2c1c(cn2)CCN
FormulaC10 H12 N2
Name2-(1H-INDOL-3-YL)ETHANAMINE;
TRYPTAMINE
ChEMBLCHEMBL6640
DrugBankDB08653
ZINCZINC000000120144
PDB chain2pql Chain A Residue 145 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pql The Crystal Structure of D7r4, a Salivary Biogenic Amine-binding Protein from the Malaria Mosquito Anopheles gambiae.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I21 R22 Y24 H35 I36 V39 Y94 F110 D111 E114 M135
Binding residue
(residue number reindexed from 1)		I21 R22 Y24 H35 I36 V39 Y94 F110 D111 E114 M135
Annotation score4
Binding affinityMOAD: Kd=53nM
PDBbind-CN: -logKd/Ki=7.28,Kd=53nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005549 odorant binding
Biological Process
GO:0007608 sensory perception of smell
GO:0042311 vasodilation
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2pql, PDBe:2pql, PDBj:2pql
PDBsum2pql
PubMed17928288
UniProtQ7PNF2|D7R4_ANOGA Short form salivary protein D7R4 (Gene Name=D7r4)

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