Structure of PDB 7ng7 Chain A Binding Site BS01

Receptor Information
>7ng7 Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEA
FLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGK
YLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFG
LARLIEDNEYTARQFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKG
RVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKEPEERPTF
EYLQAFLEDYFTSTEPQYQPGENL
Ligand information
Ligand IDUCW
InChIInChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)
InChIKeyGMPQGWXPDRNCBL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)Nc1ccc(cc1OC)c2c3c(ncnc3n(n2)CCN4CCC(CC4)N(C)C)N
CACTVS 3.385COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(CCN3CCC(CC3)N(C)C)c4ncnc(N)c24
FormulaC26 H38 N8 O3
Nametert-butyl (4-(4-amino-1-(2-(4-(dimethylamino)piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)carbamate;
~{tert}-butyl ~{N}-[4-[4-azanyl-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxy-phenyl]carbamate
ChEMBLCHEMBL3824089
DrugBank
ZINCZINC000653884606
PDB chain7ng7 Chain A Residue 602 [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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PDB7ng7 A Conformation Selective Mode of Inhibiting SRC Improves Drug Efficacy and Tolerability.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		L276 A296 K298 I339 T341 M344 D351 L396 D407 F408
Binding residue
(residue number reindexed from 1)		L17 A37 K39 I80 T82 M85 D92 L137 D148 F149
Annotation score1
Binding affinityBindingDB: IC50=<0.500000nM,Ki=0.800000nM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7ng7, PDBe:7ng7, PDBj:7ng7
PDBsum7ng7
PubMed34417202
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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