Structure of PDB 8jf3 Chain A Binding Site BS01

Receptor Information
>8jf3 Chain A (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRVKLGEVWMGTWNGTTRVAIKTAQVMKKLRHEKLVQLYA
VVSEEPIYIVTEYMSKGSLLDFLKGETGKYLRLPQLVDMAAQIASGMAYV
ERMNYVHRDLRAANILVGENLVCKVADFGLARLPIKWTAPEAALYGRFTI
KSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESL
HDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
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 A 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)		V284 A296 K298 T341 E342 M344 S345 G347 L396
Binding residue
(residue number reindexed from 1)		V18 A30 K32 T61 E62 M64 S65 G67 L116
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

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Molecular Function
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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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