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Structure of PDB 1cs4 Chain B Binding Site BS03

Receptor Information
>1cs4 Chain B (length=190) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YHQSYDCVCVMFASIPDFKEFYTESDVNKEGLECLRLLNEIIADFDDLLS
KPKFSGVEKIKTIGSTYMAATGLSAIRQYMHIGTMVEFAYALVGKLDAIN
KHSFNDFKLRVGINHGPVIAGVIGAQKPQYDIWGNTVNVASRMDSTGVLD
KIQVTEETSLILQTLGYTCTCRGIINVKGKGDLKTYFVNT
Ligand information
Ligand ID101
InChIInChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)20-7)21-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeyUEUPTUCWIHOIMK-RRKCRQDMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@H]3C[C@H](O[P](O)(O)=O)[C@@H](CO)O3
ACDLabs 10.04O=P(O)(O)OC3C(OC(n2cnc1c(ncnc12)N)C3)CO
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O[P](O)(O)=O)[CH](CO)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO)OP(=O)(O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)OP(=O)(O)O)N
FormulaC10 H14 N5 O6 P
Name2'-DEOXY-ADENOSINE 3'-MONOPHOSPHATE
ChEMBLCHEMBL513308
DrugBank
ZINCZINC000013522515
PDB chain1cs4 Chain B Residue 1082 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1cs4 Molecular basis for P-site inhibition of adenylyl cyclase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K938 D1018 N1025 S1028
Binding residue
(residue number reindexed from 1)		K61 D131 N138 S141
Annotation score2
Binding affinityMOAD: ic50=2.7uM
PDBbind-CN: -logKd/Ki=5.57,IC50=2.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) S891 I892 S942 R1029 K1065
Catalytic site (residue number reindexed from 1) S14 I15 S65 R142 K178
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:1cs4, PDBe:1cs4, PDBj:1cs4
PDBsum1cs4
PubMed11087399
UniProtP26769|ADCY2_RAT Adenylate cyclase type 2 (Gene Name=Adcy2)

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