Structure of PDB 1cs4 Chain C Binding Site BS02

Receptor Information
>1cs4 Chain C (length=329) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATHRLLLLGAGESGKSTIVKQMRILHVGEKATKVQDIKNNLKEAIETIVA
AMSNLVPPVELANPENQFRVDYILSVMNVPDFDFPPEFYEHAKALWEDEG
VRACYERSNEYQLIDCAQYFLDKIDVIKQDDYVPSDQDLLRCRVLTSGIF
ETKFQVDKVNFHMFDVGGQRDERRKWIQCFNDVTAIIFVVASSSYNMVIR
EDNQTNRLQEALNLFKSIWNNRWLRTISVILFLNKQDLLAEKVLAGKSKI
EDYFPEFARYTTPEDATPEPGEDPRVTRAKYFIRDEFLRISTASGDGRHY
CYPHFTCAVDTENIRRVFNDCRDIIQRML
Ligand information
Ligand IDGSP
InChIInChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXOFLBQFBSOEHOG-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
ACDLabs 10.04S=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O13 P3 S
Name5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE
ChEMBLCHEMBL1204628
DrugBankDB01864
ZINCZINC000008217391
PDB chain1cs4 Chain C Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1cs4 Molecular basis for P-site inhibition of adenylyl cyclase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G49 E50 S51 G52 K53 S54 T55 D173 L198 R199 R201 T204 G226 N292 K293 D295 C365 A366 V367
Binding residue
(residue number reindexed from 1)		G11 E12 S13 G14 K15 S16 T17 D115 L140 R141 R143 T146 G168 N234 K235 D237 C307 A308 V309
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E50 T55 R201 D223 Q227
Catalytic site (residue number reindexed from 1) E12 T17 R143 D165 Q169
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005159 insulin-like growth factor receptor binding
GO:0005525 GTP binding
GO:0010856 adenylate cyclase activator activity
GO:0016787 hydrolase activity
GO:0019001 guanyl nucleotide binding
GO:0031683 G-protein beta/gamma-subunit complex binding
GO:0031698 beta-2 adrenergic receptor binding
GO:0031748 D1 dopamine receptor binding
GO:0031852 mu-type opioid receptor binding
GO:0035255 ionotropic glutamate receptor binding
GO:0046872 metal ion binding
GO:0051430 corticotropin-releasing hormone receptor 1 binding
Biological Process
GO:0007165 signal transduction
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007189 adenylate cyclase-activating G protein-coupled receptor signaling pathway
GO:0007191 adenylate cyclase-activating dopamine receptor signaling pathway
GO:0007606 sensory perception of chemical stimulus
GO:0071880 adenylate cyclase-activating adrenergic receptor signaling pathway
Cellular Component
GO:0005737 cytoplasm
GO:0005834 heterotrimeric G-protein complex
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1cs4, PDBe:1cs4, PDBj:1cs4
PDBsum1cs4
PubMed11087399
UniProtP04896|GNAS2_BOVIN Guanine nucleotide-binding protein G(s) subunit alpha isoforms short (Gene Name=GNAS)

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