Structure of PDB 3c16 Chain A Binding Site BS04

Receptor Information
>3c16 Chain A (length=190) Species: 9615 (Canis lupus familiaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMMFHKIYIQKHDNVSILFADIEGFTSLASQCTAQELVMTLNELFARFDK
LAAENHCLRIKILGDCYYCVSGLPEARADHAHCCVEMGMDMIEAISLVRE
MTGVNVNMRVGIHSGRVHCGVLGLRKWQFDVWSNDVTLANHMEAGGKAGR
IHITKATLSYLNGDYEVEPGCGGERNAYLKEHSIETFLIL
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3c16 Chain A Residue 1 [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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PDB3c16 Structural basis for inhibition of mammalian adenylyl cyclase by calcium.
Resolution2.87 Å
Binding residue
(original residue number in PDB)		L438 G439
Binding residue
(residue number reindexed from 1)		L63 G64
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D396 I397 D440 H516
Catalytic site (residue number reindexed from 1) D21 I22 D65 H141
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3c16, PDBe:3c16, PDBj:3c16
PDBsum3c16
PubMed19243146
UniProtP30803|ADCY5_CANLF Adenylate cyclase type 5 (Gene Name=ADCY5)

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