Structure of PDB 8jf3 Chain B Binding Site BS01

Receptor Information
>8jf3 Chain B (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAWEIPRESLEVKLGGEVWMGTWNGTTRVAIKTLAQVMKKLRHEKLVQLY
AVVSEEPIYIVTEYMSKGSLLDFLKGETGKYLRLPQLVDMAAQIASGMAY
VERMNYVHRDLRAANILVGENLVCKVADFPIKWTAPEAALYGRFTIKSDV
WSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLM
CQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
Ligand information
Ligand IDC0N
InChIInChI=1S/C25H24N8O5S/c1-2-9-26-23(34)20-15-21(28-22-14-19(30-31-22)16-3-4-16)29-25(27-20)33-12-10-32(11-13-33)24(35)17-5-7-18(8-6-17)38-39(36)37/h1,5-8,14-16H,3-4,9-13H2,(H2-,26,27,28,29,30,31,34)/p+1
InChIKeyVFSFZYIOAHMZEA-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C#CCNC(=O)c1cc(nc(n1)N2CCN(CC2)C(=O)c3ccc(cc3)O[S+](=O)=O)Nc4cc([nH]n4)C5CC5
CACTVS 3.385O=C(NCC#C)c1cc(Nc2cc([nH]n2)C3CC3)nc(n1)N4CCN(CC4)C(=O)c5ccc(O[S+](=O)=O)cc5
FormulaC25 H25 N8 O5 S
Name2-[4-[4-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]carbonylpiperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-prop-2-ynyl-pyrimidine-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8jf3 Chain B Residue 601 [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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PDB8jf3 Global Reactivity Profiling of the Catalytic Lysine in Human Kinome for Covalent Inhibitor Development.
Resolution2.84648 Å
Binding residue
(original residue number in PDB)		L276 G277 V284 A296 K298 E342 Y343 M344 S345 K346 G347 L396
Binding residue
(residue number reindexed from 1)		L14 G15 V18 A30 K32 E63 Y64 M65 S66 K67 G68 L117
Annotation score1
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:8jf3, PDBe:8jf3, PDBj:8jf3
PDBsum8jf3
PubMed38248139
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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