Structure of PDB 6e6e Chain H Binding Site BS01

Receptor Information
>6e6e Chain H (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAF
LQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGKY
LRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGL
ARLIFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNR
EVLDQVERGYRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDY
FTSTEPQYQPGENL
Ligand information
Ligand IDHVY
InChIInChI=1S/C32H35ClN8O2/c1-4-28(42)36-26-10-5-6-11-27(26)37-30-24(31(43)38-29-21(2)8-7-9-25(29)33)20-34-32(39-30)35-22-12-14-23(15-13-22)41-18-16-40(3)17-19-41/h5-15,20H,4,16-19H2,1-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
InChIKeyBHJOOAYUNMSUFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)C(=O)Nc5c(cccc5Cl)C
CACTVS 3.385CCC(=O)Nc1ccccc1Nc2nc(Nc3ccc(cc3)N4CCN(C)CC4)ncc2C(=O)Nc5c(C)cccc5Cl
ACDLabs 12.01CN5CCN(c1ccc(cc1)Nc2nc(c(cn2)C(=O)Nc3c(cccc3C)Cl)Nc4c(cccc4)NC(=O)CC)CC5
FormulaC32 H35 Cl N8 O2
NameN-(2-chloro-6-methylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4-{[2-(propanoylamino)phenyl]amino}pyrimidine-5-carboxamide
ChEMBLCHEMBL4548584
DrugBank
ZINC
PDB chain6e6e Chain H Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6e6e Structure and Characterization of a Covalent Inhibitor of Src Kinase.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		L276 G279 C280 V284 A296 I297 K298 V326 T341 M344 G347 L396
Binding residue
(residue number reindexed from 1)		L16 G19 C20 V24 A36 I37 K38 V66 T81 M84 G87 L136
Annotation score1
Binding affinityBindingDB: IC50=3.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D389 R391 A393 N394 D407
Catalytic site (residue number reindexed from 1) D129 R131 A133 N134 D147
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:6e6e, PDBe:6e6e, PDBj:6e6e
PDBsum6e6e
PubMed32509799
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

[Back to BioLiP]