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Structure of PDB 3kpv Chain A Binding Site BS02

Receptor Information >3kpv Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] ASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGR TLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNW SMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPL PADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYL AGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVF FAWAQKV

Ligand information Ligand ID ADE InChI InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) InChIKey GFFGJBXGBJISGV-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.341 Nc1ncnc2[nH]cnc12 OpenEye OEToolkits 1.5.0 c1[nH]c2c(n1)c(ncn2)N ACDLabs 10.04 n1c(c2ncnc2nc1)N Formula C5 H5 N5 Name ADENINE ChEMBL CHEMBL226345 DrugBank DB00173 ZINC ZINC000000000882 PDB chain 3kpv Chain A Residue 290 [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 3kpv Fragment-based screening by X-ray crystallography, MS and isothermal titration calorimetry to identify PNMT (phenylethanolamine N-methyltransferase) inhibitors. Resolution 2.4 Å Binding residue (original residue number in PDB) Y35 N39 R44 F182 E219 Y222 D267 Binding residue (residue number reindexed from 1) Y12 N16 R21 F159 E196 Y199 D244 Annotation score 1 Binding affinity MOAD: Kd=180uM PDBbind-CN: -logKd/Ki=3.74,Kd=180uM

Enzymatic activity Enzyme Commision number 2.1.1.28: phenylethanolamine N-methyltransferase.

Gene Ontology Molecular Function GO:0004603 phenylethanolamine N-methyltransferase activity GO:0005515 protein binding GO:0008168 methyltransferase activity

	Biological Process
GO:0032259	methylation
GO:0042418	epinephrine biosynthetic process
GO:0042423	catecholamine biosynthetic process

	Cellular Component
GO:0005829	cytosol

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