Structure of PDB 5iv4 Chain A Binding Site BS01

Receptor Information
>5iv4 Chain A (length=461) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISGFTAMTE
KFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDALLALWR
VERKQLKNIITVVIKCSLEIHGLFETQEWEEGLDIRVKIGLAAGHISMLV
FGDETHSHFLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIES
VPDQRAVKVNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLACTLK
PDPELEMSLQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDK
AEEIGPAIQDAYMHITSVLKIFQGQINKVFMFDKGCSFLCVFGFPGEKVD
ELTHALECAMDIFDFCSQVHKIQTVSIGVASGIVFCGIVGHTVRHEYTVI
GQKVNLAARMMMYYPGIVTCDSVTYNGSNLPAYFFKELPKKVMKGVADSG
PLYQYWGRTEK
Ligand information
Ligand IDLRI
InChIInChI=1S/C12H13ClN4S/c13-10-6-11(16-12(14)15-10)17(8-3-4-8)7-9-2-1-5-18-9/h1-2,5-6,8H,3-4,7H2,(H2,14,15,16)
InChIKeyPDWZXKSZLRVSEH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(scc1)CN(C2CC2)c3nc(nc(c3)Cl)N
OpenEye OEToolkits 2.0.4c1cc(sc1)CN(c2cc(nc(n2)N)Cl)C3CC3
CACTVS 3.385Nc1nc(Cl)cc(n1)N(Cc2sccc2)C3CC3
FormulaC12 H13 Cl N4 S
Name6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine
ChEMBLCHEMBL4876469
DrugBank
ZINCZINC000048557345
PDB chain5iv4 Chain A Residue 501 [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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PDB5iv4 Discovery of LRE1 as a specific and allosteric inhibitor of soluble adenylyl cyclase.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		F45 K95 L102 L166 V167 V172 R176 F336 M337
Binding residue
(residue number reindexed from 1)		F39 K89 L96 L160 V161 V166 R170 F330 M331
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.48,IC50=3.3uM
BindingDB: IC50=3300nM
Enzymatic activity
Enzyme Commision number 4.6.1.1: adenylate cyclase.
Gene Ontology
Biological Process
GO:0009190 cyclic nucleotide biosynthetic process
GO:0035556 intracellular signal transduction

View graph for
Biological Process
External links
PDB RCSB:5iv4, PDBe:5iv4, PDBj:5iv4
PDBsum5iv4
PubMed27547922
UniProtQ96PN6|ADCYA_HUMAN Adenylate cyclase type 10 (Gene Name=ADCY10)

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