Structure of PDB 3qlg Chain A Binding Site BS01

Receptor Information
>3qlg Chain A (length=259) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAF
LQEAQVMKKIRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKY
LRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGF
PIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQ
VERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTE
PQYQPGENL
Ligand information
Ligand ID1N1
InChIInChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
InChIKeyZBNZXTGUTAYRHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl
ACDLabs 12.01Clc1cccc(c1NC(=O)c2sc(nc2)Nc4nc(nc(N3CCN(CCO)CC3)c4)C)C
CACTVS 3.370Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4
FormulaC22 H26 Cl N7 O2 S
NameN-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE;
Dasatinib
ChEMBLCHEMBL1421
DrugBankDB01254
ZINCZINC000003986735
PDB chain3qlg 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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PDB3qlg c-Src binds to the cancer drug imatinib with an inactive Abl/c-Kit conformation and a distributed thermodynamic penalty.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		L273 A293 K295 E310 M314 T338 Y340 M341 S342 K343 G344 L393
Binding residue
(residue number reindexed from 1)		L16 A36 K38 E53 M57 T81 Y83 M84 S85 K86 G87 L136
Annotation score1
Binding affinityBindingDB: Kd=11nM,IC50=0.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D129 R131 A133 N134 D147 F150
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:3qlg, PDBe:3qlg, PDBj:3qlg
PDBsum3qlg
PubMed
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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