Structure of PDB 1ab8 Chain B Binding Site BS01

Receptor Information
>1ab8 Chain B (length=176) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EELYHQSYDCVCVMFASIPDFKEFYTESDVNKEGLECLRLLNEIIADFDD
LLSKPKFSGVEKIKTIGSTYMAATGLSQYMHIGTMVEFAYALVGKLDAIN
KHSFNDFKLRVGINHGPVIAGVIGAQKPQYDIWGNTVNVASRMDSTGVLD
KIQVTEETSLILQTLGYTCTCTYFVN
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 chain1ab8 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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PDB1ab8 Structure of the adenylyl cyclase catalytic core.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K896 G941 S942
Binding residue
(residue number reindexed from 1)		K22 G67 S68
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S891 I892 S942 R1029
Catalytic site (residue number reindexed from 1) S17 I18 S68 R142
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:1ab8, PDBe:1ab8, PDBj:1ab8
PDBsum1ab8
PubMed9069282
UniProtP26769|ADCY2_RAT Adenylate cyclase type 2 (Gene Name=Adcy2)

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