Structure of PDB 2gvd Chain B Binding Site BS02

Receptor Information
>2gvd 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]
HQSYDCVCVMFASIPDFKEFYTESDVNKEGLECLRLLNEIIADFDDLLSK
PKFSGVEKIKTIGSTYMAATGLSAIRQYMHIGTMVEFAYALVGKLDAINK
HSFNDFKLRVGINHGPVIAGVIGAQKPQYDIWGNTVNVASRMDSTGVLDK
IQVTEETSLILQTLGYTCTCRGIINVKGKGDLKTYFVNT
Ligand information
Ligand ID128
InChIInChI=1S/C16H17N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H,25,26)(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/t7-,11-,12-,15-/m1/s1
InChIKeyXFMMHXLUHKBKQE-UHEGPQQHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]4O[C]5(O[CH]34)C(=C[C](C=C5[N+]([O-])=O)=[N+](O)[O-])[N+]([O-])=O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC5(O4)C(=CC(=[N+](O)[O-])C=C5[N+](=O)[O-])[N+](=O)[O-])N
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC5(O4)C(=CC(=[N+](O)[O-])C=C5[N+](=O)[O-])[N+](=O)[O-])N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@H]4O[C]5(O[C@@H]34)C(=C[C@@](C=C5[N+]([O-])=O)=[N+](O)[O-])[N+]([O-])=O
ACDLabs 12.01P(=O)(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(C2C1OC3(O2)C(=C/C(C=C3[N+](=O)[O-])=[N+](/O)[O-])[N+](=O)[O-])n4cnc5c(N)ncnc45
FormulaC16 H17 N8 O19 P3
NameSPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATE
ChEMBL
DrugBankDB02524
ZINCZINC000096900390
PDB chain2gvd Chain A Residue 584 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2gvd Broad specificity of Mammalian adenylyl cyclase for interaction with 2',3'-substituted purine- and pyrimidine nucleotide inhibitors.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		F889 N1022 N1025 S1028 K1065
Binding residue
(residue number reindexed from 1)		F11 N134 N137 S140 K177
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=7.00,Ki=100nM
Enzymatic activity
Catalytic site (original residue number in PDB) S891 I892 S942 R1029 K1065
Catalytic site (residue number reindexed from 1) S13 I14 S64 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

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Molecular Function
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Biological Process
External links
PDB RCSB:2gvd, PDBe:2gvd, PDBj:2gvd
PDBsum2gvd
PubMed16766715
UniProtP26769|ADCY2_RAT Adenylate cyclase type 2 (Gene Name=Adcy2)

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