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Structure of PDB 3g5d Chain B Binding Site BS01

Receptor Information
>3g5d Chain B (length=257) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAWEIPRESLRLEVKLGQGEVWMGTWNGTTRVAIKTLKMSPEAFLQEAQV
MKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGCLLDFLKGEMGKYLRLPQL
VDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLFPI
KWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVE
RGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQ
YQPGENL
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 chain3g5d Chain B Residue 1 [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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PDB3g5d Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L273 V281 A293 K295 E310 M314 T338 Y340 M341 S342 K343 G344 L393
Binding residue
(residue number reindexed from 1)		L16 V21 A33 K35 E47 M51 T75 Y77 M78 S79 K80 G81 L130
Annotation score1
Binding affinityMOAD: Kd=11nM
BindingDB: 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) D123 R125 A127 N128 D141 F148
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:3g5d, PDBe:3g5d, PDBj:3g5d
PDBsum3g5d
PubMed19462975
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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