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Structure of PDB 5j5g Chain J Binding Site BS01

Receptor Information >5j5g Chain J (length=213) Species: 6523 (Lymnaea stagnalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVN EITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAI SKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGS WTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAY EDVEVSLNFRKKG

Ligand information Ligand ID 6GF InChI InChI=1S/C23H22N6O/c1-30-20-10-8-17(9-11-20)21-14-22(28-23(24)27-21)29(15-18-6-2-4-12-25-18)16-19-7-3-5-13-26-19/h2-14H,15-16H2,1H3,(H2,24,27,28) InChIKey FIGQTBBMNODYCB-UHFFFAOYSA-N SMILES Software SMILES ACDLabs 12.01 c4(N(Cc1ncccc1)Cc2ccccn2)cc(c3ccc(OC)cc3)nc(n4)N OpenEye OEToolkits 2.0.4 COc1ccc(cc1)c2cc(nc(n2)N)N(Cc3ccccn3)Cc4ccccn4 CACTVS 3.385 COc1ccc(cc1)c2cc(nc(N)n2)N(Cc3ccccn3)Cc4ccccn4 Formula C23 H22 N6 O Name 6-(4-methoxyphenyl)-N~4~,N~4~-bis[(pyridin-2-yl)methyl]pyrimidine-2,4-diamine ChEMBL DrugBank ZINC ZINC000584904695 PDB chain 5j5g Chain F Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 5j5g Substituted 2-Aminopyrimidines Selective for alpha 7-Nicotinic Acetylcholine Receptor Activation and Association with Acetylcholine Binding Proteins. Resolution 2.036 Å Binding residue (original residue number in PDB) Y89 W143 Y185 C187 C188 Y192 Binding residue (residue number reindexed from 1) Y97 W151 Y193 C195 C196 Y200 Annotation score 1 Binding affinity MOAD: Kd=0.03uM

Enzymatic activity Enzyme Commision number ?

Gene Ontology Molecular Function GO:0004888 transmembrane signaling receptor activity GO:0005216 monoatomic ion channel activity GO:0005230 extracellular ligand-gated monoatomic ion channel activity GO:0005231 excitatory extracellular ligand-gated monoatomic ion channel activity GO:1904315 transmitter-gated monoatomic ion channel activity involved in regulation of postsynaptic membrane potential

	Biological Process
GO:0006811	monoatomic ion transport
GO:0007165	signal transduction
GO:0007268	chemical synaptic transmission
GO:0034220	monoatomic ion transmembrane transport
GO:0042391	regulation of membrane potential
GO:0050877	nervous system process
GO:0060078	regulation of postsynaptic membrane potential
GO:0060079	excitatory postsynaptic potential

	Cellular Component
GO:0005576	extracellular region
GO:0016020	membrane
GO:0043005	neuron projection
GO:0043083	synaptic cleft
GO:0045202	synapse
GO:0098794	postsynapse

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