Structure of PDB 1cju Chain B Binding Site BS01

Receptor Information
>1cju Chain B (length=189) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YHQSYDCVCVMFASIPDFKEFYTESDVNKEGLECLRLLNEIIADFDDLLS
KPKFSGVEKIKTIGSTYMAATGLSARQYMHIGTMVEFAYALVGKLDAINK
HSFNDFKLRVGINHGPVIAGVIGAQKPQYDIWGNTVNVASRMDSTGVLDK
IQVTEETSLILQTLGYTCTCRGIINVKGKGDLKTYFVNT
Ligand information
Ligand IDDAD
InChIInChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m1/s1
InChIKeyOAKPWEUQDVLTCN-RQJHMYQMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@@H]3CC[C@@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3CC[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CCC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N
FormulaC10 H16 N5 O11 P3
Name2',3'-DIDEOXYADENOSINE-5'-TRIPHOSPHATE
ChEMBL
DrugBank
ZINCZINC000012501708
PDB chain1cju Chain A Residue 102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1cju Two-metal-Ion catalysis in adenylyl cyclase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D1018 S1028 R1029 K1065
Binding residue
(residue number reindexed from 1)		D130 S140 R141 K177
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S891 I892 S942 R1029 K1065
Catalytic site (residue number reindexed from 1) S14 I15 S65 R141 K177
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:1cju, PDBe:1cju, PDBj:1cju
PDBsum1cju
PubMed10427002
UniProtP26769|ADCY2_RAT Adenylate cyclase type 2 (Gene Name=Adcy2)

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