Structure of PDB 3tz8 Chain B Binding Site BS01

Receptor Information
>3tz8 Chain B (length=263) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPE
AFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGCLLDFLKGEMG
KYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADF
GLKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNRE
VLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYF
TSTEPQYQPGENL
Ligand information
Ligand IDAQM
InChIInChI=1S/C36H43N11O2/c1-36(2,3)31-22-32(47(44-31)28-7-5-6-24(37)20-28)43-35(49)42-26-10-8-25(9-11-26)41-34-29-21-27(12-13-30(29)38-23-39-34)40-33(48)14-15-46-18-16-45(4)17-19-46/h5-13,20-23H,14-19,37H2,1-4H3,(H,40,48)(H,38,39,41)(H2,42,43,49)
InChIKeySIXVDPYFTBZLMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(cc3)Nc4c5cc(ccc5ncn4)NC(=O)CCN6CCN(CC6)C
ACDLabs 12.01O=C(Nc5cc1c(ncnc1Nc2ccc(cc2)NC(=O)Nc4cc(nn4c3cc(ccc3)N)C(C)(C)C)cc5)CCN6CCN(C)CC6
CACTVS 3.370CN1CCN(CC1)CCC(=O)Nc2ccc3ncnc(Nc4ccc(NC(=O)Nc5cc(nn5c6cccc(N)c6)C(C)(C)C)cc4)c3c2
FormulaC36 H43 N11 O2
NameN-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4-methylpiperazin-1-yl)propanamide
ChEMBLCHEMBL2403820
DrugBank
ZINCZINC000096273047
PDB chain3tz8 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

[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]
PDB3tz8 Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L273 A293 E310 M341 D348 H384 L393 A403 D404 F405
Binding residue
(residue number reindexed from 1)		L18 A38 E55 M86 D93 H129 L138 A148 D149 F150
Annotation score1
Binding affinityBindingDB: IC50=1.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D131 R133 A135 N136 D149 F154
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:3tz8, PDBe:3tz8, PDBj:3tz8
PDBsum3tz8
PubMed
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

[Back to BioLiP]