Structure of PDB 7ovd Chain A Binding Site BS01

Receptor Information
>7ovd Chain A (length=449) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISGFTAMTE
KFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDALLALWR
VERKQLKNIITVVIKCSLEIHGLFEIRVKIGLAAGHISMLVFGDETHSHF
LVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIESVPDQRAVKV
NFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLACTLKPDPELEMSL
QKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDKAEEIGPAIQ
DAYMHITSVLKIFQGQINKVFMFDKGCSFLCVFGFKVPDELTHALECAMD
IFDFCSQVHKIQTVSIGVASGIVFCGIVGHTVRHEYTVIGQKVNLAARMM
MYYPGIVTCDSVTYNGSNLPAYFFKELPKKVMKGVADSGPLYQYWGRTE
Ligand information
Ligand ID1S2
InChIInChI=1S/C16H16ClN5/c1-10-12(8-11-6-4-3-5-7-11)15(21-22(10)2)13-9-14(17)20-16(18)19-13/h3-7,9H,8H2,1-2H3,(H2,18,19,20)
InChIKeyVSMTYSWGHKYXOF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1nc(c(Cc2ccccc2)c1C)c3cc(Cl)nc(N)n3
OpenEye OEToolkits 2.0.7Cc1c(c(nn1C)c2cc(nc(n2)N)Cl)Cc3ccccc3
FormulaC16 H16 Cl N5
Name4-chloranyl-6-[1,5-dimethyl-4-(phenylmethyl)pyrazol-3-yl]pyrimidin-2-amine;
inhibitor TDI10229
ChEMBLCHEMBL4854762
DrugBank
ZINC
PDB chain7ovd 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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PDB7ovd Discovery of TDI-10229: A Potent and Orally Bioavailable Inhibitor of Soluble Adenylyl Cyclase (sAC, ADCY10).
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F45 K95 A97 L102 F165 L166 V167 R176 F336 M337 F338
Binding residue
(residue number reindexed from 1)		F39 K89 A91 L96 F150 L151 V152 R161 F321 M322 F323
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:7ovd, PDBe:7ovd, PDBj:7ovd
PDBsum7ovd
PubMed34413957
UniProtQ96PN6|ADCYA_HUMAN Adenylate cyclase type 10 (Gene Name=ADCY10)

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