Structure of PDB 6ate Chain A Binding Site BS01

Receptor Information
>6ate Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLPEAFEAQVM
KKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGKYLRLPQLV
DMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLPIKW
TAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERG
YRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQ
PGENL
Ligand information
Ligand ID6H3
InChIInChI=1S/C24H28ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h4-11,16H,3,12-15H2,1-2H3,(H,28,33)(H2,26,27,29,30)
InChIKeyIIMJCIGRKJCCHT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c3(cnc(Nc1ccc(cc1)N2CCN(C)CC2)nc3Nc4ccccc4NC(=O)CC)Cl
OpenEye OEToolkits 2.0.4CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)Cl
CACTVS 3.385CCC(=O)Nc1ccccc1Nc2nc(Nc3ccc(cc3)N4CCN(C)CC4)ncc2Cl
FormulaC24 H28 Cl N7 O
NameN-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide
ChEMBLCHEMBL3884293
DrugBank
ZINCZINC000584904719
PDB chain6ate Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ate Leveraging Compound Promiscuity to Identify Targetable Cysteines within the Kinome.
Resolution2.402 Å
Binding residue
(original residue number in PDB)		L276 C280 V284 A296 Y343 M344 S345 G347 L396 A406 D407
Binding residue
(residue number reindexed from 1)		L17 C21 V25 A37 Y76 M77 S78 G80 L129 A139 D140
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D389 R391 A393 N394 D407
Catalytic site (residue number reindexed from 1) D122 R124 A126 N127 D140
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:6ate, PDBe:6ate, PDBj:6ate
PDBsum6ate
PubMed30982749
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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