Structure of PDB 1cs4 Chain A Binding Site BS04

Receptor Information
>1cs4 Chain A (length=189) Species: 9615 (Canis lupus familiaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMFHKIYIQKHDNVSILFADIEGFTSLASQCTAQELVMTLNELFARFDKL
AAENHCLRIKILGDCYYCVSGLPEARADHAHCCVEMGMDMIEAISLVREM
TGVNVNMRVGIHSGRVHCGVLGLRKWQFDVWSNDVTLANHMEAGGKAGRI
HITKATLSYLNGDYEVEPGCGGERNAYLKEHSIETFLIL
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)		T401 L438 D440
Binding residue
(residue number reindexed from 1)		T25 L62 D64
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=5.57,IC50=2.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) D396 I397 D440 H516
Catalytic site (residue number reindexed from 1) D20 I21 D64 H140
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:1cs4, PDBe:1cs4, PDBj:1cs4
PDBsum1cs4
PubMed11087399
UniProtP30803|ADCY5_CANLF Adenylate cyclase type 5 (Gene Name=ADCY5)

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