Structure of PDB 3g82 Chain A Binding Site BS04

Receptor Information
>3g82 Chain A (length=189) Species: 9615 (Canis lupus familiaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMFHKIYIQKHDNVSILFADIEGFTSLASQCTAQELVMTLNELFARFDKL
AAENHCLRIKILGDCYYCVSGLPEARADHAHCCVEMGMDMIEAISLVREM
TGVNVNMRVGIHSGRVHCGVLGLRKWQFDVWSNDVTLANHMEAGGKAGRI
HITKATLSYLNGDYEVEPGCGGERNAYLKEHSIETFLIL
Ligand information
Ligand IDMI3
InChIInChI=1S/C18H22N5O15P3/c1-19-10-5-3-2-4-9(10)18(26)36-14-11(6-34-40(30,31)38-41(32,33)37-39(27,28)29)35-17(13(14)24)23-8-22-12-15(23)20-7-21-16(12)25/h2-5,7-8,11,13-14,17,19,24H,6H2,1H3,(H,30,31)(H,32,33)(H,20,21,25)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
InChIKeyYLGJGIQMPBUPHB-LSCFUAHRSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=CNC1=O)C(O)C4OC(=O)c3ccccc3NC
OpenEye OEToolkits 1.5.0CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3N=CNC4=O)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3N=CNC4=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
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
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
FormulaC18 H22 N5 O15 P3
Name3'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetrahydrogen triphosphate)
ChEMBL
DrugBank
ZINCZINC000058639094
PDB chain3g82 Chain A Residue 100 [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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PDB3g82 2',3'-(O)-(N-Methyl)anthraniloyl-inosine 5'-triphosphate is the Most Potent Adenylyl Cyclase 1 and 5 Inhibitor Known so far and Effectively Promotes Catalytic Subunit Assembly in the Absence of Forskolin
Resolution3.11 Å
Binding residue
(original residue number in PDB)		D396 G399 F400 T401 L412 L438 G439 D440
Binding residue
(residue number reindexed from 1)		D20 G23 F24 T25 L36 L62 G63 D64
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D396 I397 D440 H516
Catalytic site (residue number reindexed from 1) D20 I21 D64 H140
Enzyme Commision number 4.6.1.1: adenylate cyclase.
Gene Ontology
Molecular Function
GO:0016849 phosphorus-oxygen lyase activity
Biological Process
GO:0009190 cyclic nucleotide biosynthetic process
GO:0035556 intracellular signal transduction

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Molecular Function
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Biological Process
External links
PDB RCSB:3g82, PDBe:3g82, PDBj:3g82
PDBsum3g82
PubMed
UniProtP30803|ADCY5_CANLF Adenylate cyclase type 5 (Gene Name=ADCY5)

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