Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

Structure of PDB 5zkc Chain A Binding Site BS01

Receptor Information >5zkc Chain A (length=384) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SPYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSL ACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNARVMNLL IISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFI VGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKA DLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDK SPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAY IQKYLSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTI GYWLCYINSTINPACYALCNATFKKTFKHLLMCH

Ligand information Ligand ID 3C0 InChI InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1 InChIKey LZCOQTDXKCNBEE-IKIFYQGPSA-N SMILES Software SMILES OpenEye OEToolkits 1.9.2 C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4)C OpenEye OEToolkits 1.9.2 C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4)C CACTVS 3.385 C[N+]1(C)[CH]2CC(C[CH]1[CH]3O[CH]23)OC(=O)[CH](CO)c4ccccc4 CACTVS 3.385 C[N+]1(C)[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4 ACDLabs 12.01 O=C(OC1CC2[N+](C(C1)C3OC23)(C)C)C(c4ccccc4)CO Formula C18 H24 N O4 Name N-methyl scopolamine; (1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane ChEMBL CHEMBL376897 DrugBank DB11315 ZINC ZINC000100047524 PDB chain 5zkc Chain A Residue 501 [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 5zkc Structural insights into the subtype-selective antagonist binding to the M2muscarinic receptor Resolution 2.3 Å Binding residue (original residue number in PDB) D103 Y104 S107 N108 A191 A194 W400 Y403 N404 Y426 C429 Binding residue (residue number reindexed from 1) D88 Y89 S92 N93 A176 A179 W326 Y329 N330 Y352 C355 Annotation score 1 Binding affinity MOAD: Kd=6.4nM PDBbind-CN: -logKd/Ki=8.19,Kd=6.4nM

Enzymatic activity Enzyme Commision number ?

Gene Ontology Molecular Function GO:0004930 G protein-coupled receptor activity GO:0005506 iron ion binding GO:0009055 electron transfer activity GO:0016907 G protein-coupled acetylcholine receptor activity GO:0020037 heme binding GO:0046872 metal ion binding

	Biological Process
GO:0007186	G protein-coupled receptor signaling pathway
GO:0022900	electron transport chain

	Cellular Component
GO:0005886	plasma membrane
GO:0016020	membrane
GO:0042597	periplasmic space

View graph for Molecular Function

View graph for Biological Process

View graph for Cellular Component