Structure of PDB 7eg0 Chain C Binding Site BS01

Receptor Information
>7eg0 Chain C (length=372) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPILAPEPLVMDNLDSIMEQLNTWNFPIFDLVENIGRKCGRILSQVSYRL
FEDMGLFEAFKIPIREFMNYFHALEIGYRDIPYHNRIHATDVLHAVWYLT
TQPIPGLSTVGYVFSKTYNVTDDKYGCLSGNIPALELMALYVAAAMHDYD
HPGRTNAFLVATSAPQAVLYNDRSVLENHHAAAAWNLFMSRPEYNFLINL
DHVEFKHFRFLVIEAILATDLKKHFDFVAKFNGKVNDDVGIDWTNENDRL
LVCQMCIKLADINGPAKCKELHLQWTDGIVNEFYEQGDEEASLGLPISPF
MDRSAPQLANLQESFISHIVGPLCNSYDSAGLMPGKWVEKIYCQITQHLL
QNHKMWKKVIEEEQRLAGIENQ
Ligand information
Ligand IDJ33
InChIInChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)
InChIKeyOTBXOEAOVRKTNQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl
OpenEye OEToolkits 2.0.7c1cc(c(c2c1N=C3NC(=O)CN3C2)Cl)Cl
FormulaC10 H7 Cl2 N3 O
Name6,7-bis(chloranyl)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
ChEMBLCHEMBL760
DrugBankDB00261
ZINCZINC000003871541
PDB chain7eg0 Chain C Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7eg0 Structure of PDE3A-SLFN12 complex and structure-based design for a potent apoptosis inducer of tumor cells.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		Y751 G953 P954 H961 Q1001 F1004
Binding residue
(residue number reindexed from 1)		Y83 G264 P265 H272 Q312 F315
Annotation score1
Binding affinityBindingDB: IC50=50nM
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:7eg0, PDBe:7eg0, PDBj:7eg0
PDBsum7eg0
PubMed34707099
UniProtQ14432|PDE3A_HUMAN cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (Gene Name=PDE3A)

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