Structure of PDB 1ab8 Chain A Binding Site BS01
Receptor Information
>1ab8 Chain A (length=177) Species:
10116
(Rattus norvegicus) [
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LYHQSYDCVCVMFASIPDFKEFYTESDVNKEGLECLRLLNEIIADFDDLL
SKPKFSGVEKIKTIGSTYMAATGLSAIPSQQYMHIGTMVEFAYALVGKLD
AINKHSFNDFKLRVGINHGPVIAGVIGAQKPQYDIWGNTVNVASRMDSTG
VLDKIQVTEETSLILQTLGYTCTCFVN
Ligand information
Ligand ID
FOK
InChI
InChI=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
InChIKey
OHCQJHSOBUTRHG-KGGHGJDLSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=C2CC(OC3(C(OC(=O)C)C(O)C1C(CCC(O)C1(C)C23O)(C)C)C)(\C=C)C
OpenEye OEToolkits 1.5.0
CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O
OpenEye OEToolkits 1.5.0
CC(=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 3.341
CC(=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 3.341
CC(=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
Formula
C22 H34 O7
Name
FORSKOLIN
ChEMBL
CHEMBL52606
DrugBank
DB02587
ZINC
ZINC000003977779
PDB chain
1ab8 Chain A Residue 1 [
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Receptor-Ligand Complex Structure
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PDB
1ab8
Structure of the adenylyl cyclase catalytic core.
Resolution
2.2 Å
Binding residue
(original residue number in PDB)
F889 K938 D1018 I1019 W1020 G1021 V1024 N1025
Binding residue
(residue number reindexed from 1)
F13 K62 D134 I135 W136 G137 V140 N141
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
S891 I892 S942 R1029
Catalytic site (residue number reindexed from 1)
S15 I16 S66 R145
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:1ab8
,
PDBe:1ab8
,
PDBj:1ab8
PDBsum
1ab8
PubMed
9069282
UniProt
P26769
|ADCY2_RAT Adenylate cyclase type 2 (Gene Name=Adcy2)
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