Structure of PDB 3c14 Chain B Binding Site BS01

Receptor Information
>3c14 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 IDFOK
InChIInChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
InChIKeyOHCQJHSOBUTRHG-KGGHGJDLSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2CC(OC3(C(OC(=O)C)C(O)C1C(CCC(O)C1(C)C23O)(C)C)C)(\C=C)C
OpenEye OEToolkits 1.5.0CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O
OpenEye OEToolkits 1.5.0CC(=O)O[C@H]1[C@H]([C@H]2C(CC[C@@H]([C@@]2([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O)(C)C)O
CACTVS 3.341CC(=O)O[CH]1[CH](O)[CH]2C(C)(C)CC[CH](O)[C]2(C)[C]3(O)C(=O)C[C](C)(O[C]13C)C=C
CACTVS 3.341CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C
FormulaC22 H34 O7
NameFORSKOLIN
ChEMBLCHEMBL52606
DrugBankDB02587
ZINCZINC000003977779
PDB chain3c14 Chain A Residue 101 [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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PDB3c14 Structural basis for inhibition of mammalian adenylyl cyclase by calcium.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		F895 Y899 G941 S942
Binding residue
(residue number reindexed from 1)		F17 Y21 G63 S64
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3c14, PDBe:3c14, PDBj:3c14
PDBsum3c14
PubMed19243146
UniProtP26769|ADCY2_RAT Adenylate cyclase type 2 (Gene Name=Adcy2)

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