Structure of PDB 7l28 Chain D Binding Site BS01

Receptor Information
>7l28 Chain D (length=370) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPILAPEPLVMDNLDSIMEQLNTWNFPIFDLVENIGRKCGRILSQVSYRL
FEDMGLFEAFKIPIREFMNYFHALEIGYRDIPYHNRIHATDVLHAVWYLT
TQPIPGLSTVIGGSGGSYVFSKTYNVTDDKYGCLSGNIPALELMALYVAA
AMHDYDHPGRTNAFLVATSAPQAVLYNDRSVLENHHAAAAWNLFMSRPEY
NFLINLDHVEFKHFRFLVIEAILATDLKKHFDFVAKFNGKVNDDVGIDWT
NENDRLLVCQMCIKLADINGPAKCKELHLQWTDGIVNEFYEQGDEEASLG
LPISPFMDRSAPQLANLQESFISHIVGPLCNSYDSAGLMPGKWVRKIYCQ
ITQHLLQNHKMWKKVIEEEQ
Ligand information
Ligand IDXKG
InChIInChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3/b25-22+
InChIKeyMCMSJVMUSBZUCN-YYDJUVGSSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1cc(c(c(c1)C)\N=C4/C=C3c2c(cc(c(c2)OC)OC)CCN3C(=O)N4C)C
CACTVS 3.385COc1cc2CCN3C(=O)N(C)C(C=C3c2cc1OC)=Nc4c(C)cc(C)cc4C
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1)C)/N=C/2\C=C3c4cc(c(cc4CCN3C(=O)N2C)OC)OC)C
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1)C)N=C2C=C3c4cc(c(cc4CCN3C(=O)N2C)OC)OC)C
FormulaC24 H27 N3 O3
Name(2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one;
Trequinsin
ChEMBLCHEMBL285913
DrugBank
ZINCZINC000100001979
PDB chain7l28 Chain D Residue 1101 [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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PDB7l28 Structure of PDE3A-SLFN12 complex reveals requirements for activation of SLFN12 RNase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F972 L1000 S1003 F1004
Binding residue
(residue number reindexed from 1)		F289 L317 S320 F321
Annotation score1
Binding affinityBindingDB: IC50=0.3nM
Enzymatic activity
Enzyme Commision number 3.1.4.17: 3',5'-cyclic-nucleotide phosphodiesterase.
Gene Ontology
Molecular Function
GO:0004114 3',5'-cyclic-nucleotide phosphodiesterase activity
GO:0008081 phosphoric diester hydrolase activity
Biological Process
GO:0007165 signal transduction

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Molecular Function
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Biological Process
External links
PDB RCSB:7l28, PDBe:7l28, PDBj:7l28
PDBsum7l28
PubMed34272366
UniProtQ14432|PDE3A_HUMAN cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (Gene Name=PDE3A)

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