Structure of PDB 5iv3 Chain A Binding Site BS01

Receptor Information
>5iv3 Chain A (length=460) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNTPKEEFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISG
FTAMTEKFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDA
LLALWRVERKQLKNIITVVIKCSLEIHGLFETLDIRVKIGLAAGHISMLV
FGDETHSHFLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIES
VPDQRAVKVNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLACTLK
PDPELEMSLQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDK
AEEIGPAIQDAYMHITSVLKIFQGQINKVFMFDKGCSFLCVFGFPGEKVP
DELTHALECAMDIFDFCSQVHKIQTVSIGVASGIVFCGIVGHTVRHEYTV
IGQKVNLAARMMMYYPGIVTCDSVTYNGSNLPAYFFKELPKKVMKGVADS
GPLYQYWGRT
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 chain5iv3 Chain A Residue 506 [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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PDB5iv3 Discovery of LRE1 as a specific and allosteric inhibitor of soluble adenylyl cyclase.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		F45 K95 L166 V167 V172 R176 F336 M337
Binding residue
(residue number reindexed from 1)		F45 K95 L160 V161 V166 R170 F330 M331
Annotation score1
Binding affinityBindingDB: 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:5iv3, PDBe:5iv3, PDBj:5iv3
PDBsum5iv3
PubMed27547922
UniProtQ96PN6|ADCYA_HUMAN Adenylate cyclase type 10 (Gene Name=ADCY10)

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