Structure of PDB 6r4o Chain A Binding Site BS01

Receptor Information
>6r4o Chain A (length=841) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVNLEEACMERCFPQTQRRFRYALFYIGFACLLWSIYFGVHMKSKLIVMV
APALCFLVVCVGFFLFTFTKLYARHYVWTSLVLTLLVFALTLAAQFQVLT
PCLSQVGSFSMCIEVLFLLYTVMHLPLYLSLILGVAYSVLFETFGYHHWE
LLSRALLHLCIHAIGIHLFIMSQVRSRSTFLKVGQSIMHGKDLEVEKALK
ERMIHSVMPRIIADDLMKQGDEESENSVKIAFRPFKMQQIEEVSILFADI
VGFTKMSANKSAHALVGLLNDLFGRFDRLCEETKCEKISTLGDCYYCVAG
CPEPRADHAYCCIEMGLGMIRAIEQFCQEKKEMVNMRVGVHTGTVLCGIL
GMRRFKFDVWSNDVNLANLMEQLGVAGKVHISEATAKYLDDRYEMEDGKV
TELKTYLIAGQFASATFSSLLDVLLSTTVFLILSITCFLRYGAASTPPPP
AALAVFGAALLLEILSLVVSVRMVFFLEDVMTCTKRLLEWIAGWLPRHFI
GAILVSLPALAVYSHVTSEFETNIHSTMFTGSAVLTAVVQYCNFCQLSSW
MRSSLATVVGAGPLLLLLYVSASLIGQEVILVFFLLLLLVWFLNREFEVS
YRLHYHGDVEADLHRTKIQSMRDQADWLLRNIIPYHVAEQLKVSQTYSKN
HDSGGVIFASIVNFSEFYEENYEGGKECYRVLNELIGDFDELLSKPDYSS
IEKIKTIGATYMAASGLNATQCRDGSHPQEHLQILFEFAKEMMRVVDDFN
NNMLWFNFKLRVGFNHGPLTAGVIGTTKLLYDIWGDTVNIASRMDTTGVE
CRIQVSEESYRVLSKMGYEFDYRGTVNVKGKGQMKTYLYPK
Ligand information
Ligand IDONM
InChIInChI=1S/C18H23N6O15P3/c1-20-9-5-3-2-4-8(9)17(27)37-13-10(6-35-41(31,32)39-42(33,34)38-40(28,29)30)36-16(12(13)25)24-7-21-11-14(24)22-18(19)23-15(11)26/h2-5,7,10,12-13,16,20,25H,6H2,1H3,(H,31,32)(H,33,34)(H2,28,29,30)(H3,19,22,23,26)/t10-,12-,13-,16-/m1/s1
InChIKeyDSPRYHPLXXUNHS-XNIJJKJLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=C(N)NC1=O)C(O)C4OC(=O)c3ccccc3NC
CACTVS 3.341CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N
OpenEye OEToolkits 1.5.0CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3N=C(NC4=O)N)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O
FormulaC18 H23 N6 O15 P3
Name3'-O-(N-METHYLANTHRANILOYL)-GUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL403351
DrugBank
ZINCZINC000049792258
PDB chain6r4o Chain A Residue 2000 [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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PDB6r4o The structure of a membrane adenylyl cyclase bound to an activated stimulatory G protein.
Resolution4.2 Å
Binding residue
(original residue number in PDB)		D399 V401 G402 F403 T404 L415 L441 G442 D443 W1188 G1189 D1190 N1193
Binding residue
(residue number reindexed from 1)		D249 V251 G252 F253 T254 L265 L291 G292 D293 W784 G785 D786 N789
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D399 I400 D443 L519 K1233
Catalytic site (residue number reindexed from 1) D249 I250 D293 L369 K829
Enzyme Commision number 4.6.1.1: adenylate cyclase.
Gene Ontology
Molecular Function
GO:0004016 adenylate cyclase activity
GO:0005524 ATP binding
GO:0016829 lyase activity
GO:0016849 phosphorus-oxygen lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0001701 in utero embryonic development
GO:0006091 generation of precursor metabolites and energy
GO:0006171 cAMP biosynthetic process
GO:0007189 adenylate cyclase-activating G protein-coupled receptor signaling pathway
GO:0008218 bioluminescence
GO:0009190 cyclic nucleotide biosynthetic process
GO:0035556 intracellular signal transduction
GO:0071880 adenylate cyclase-activating adrenergic receptor signaling pathway
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6r4o, PDBe:6r4o, PDBj:6r4o
PDBsum6r4o
PubMed31023924
UniProtE1BM79

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