Structure of PDB 8coj Chain A Binding Site BS01

Receptor Information
>8coj Chain A (length=454) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISGFTAMTE
KFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDALLALWR
VERKQLKNIITVVIKCSLEIHGLFEDIRVKIGLAAGHISMLVFGDETHSH
FLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIESVPDQRAVK
VNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLACTLKPDPELEMS
LQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDKAEEIGPAI
QDAYMHITSVLKIFQGQINKVFMFDKGCSFLCVFGFPGEKVPDELTHALE
CAMDIFDFCSQVHKIQTVSIGVASGIVFCGIVGHTVRHEYTVIGQKVNLA
ARMMMYYPGIVTCDSVTYNGSNLPAYFFKELPKKVMKGVADSGPLYQYWG
RTEK
Ligand information
Ligand IDVE1
InChIInChI=1S/C15H13ClFN5/c1-22-8-10(5-9-3-2-4-11(17)6-9)14(21-22)12-7-13(16)20-15(18)19-12/h2-4,6-8H,5H2,1H3,(H2,18,19,20)
InChIKeyNVFOMYRKSZVYGO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(Cc2cccc(F)c2)c(n1)c3cc(Cl)nc(N)n3
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3cccc(c3)F
FormulaC15 H13 Cl F N5
Name4-chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine
ChEMBLCHEMBL4874288
DrugBank
ZINC
PDB chain8coj 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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PDB8coj Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F45 K95 A97 A100 L102 F165 L166 V167 R176 F336 M337 F338
Binding residue
(residue number reindexed from 1)		F39 K89 A91 A94 L96 F151 L152 V153 R162 F322 M323 F324
Annotation score1
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:8coj, PDBe:8coj, PDBj:8coj
PDBsum8coj
PubMed37060320
UniProtQ96PN6|ADCYA_HUMAN Adenylate cyclase type 10 (Gene Name=ADCY10)

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