Structure of PDB 3f3w Chain B Binding Site BS01

Receptor Information
>3f3w Chain B (length=260) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAF
LQEAQVMKKLRHEKLVQLYAVVSEEPIYIVMEYMSKGCLLDFLKGEMGKY
LRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGL
FPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLD
QVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTST
EPQYQPGENL
Ligand information
Ligand ID1BU
InChIInChI=1S/C29H30N8O/c1-18-6-5-7-22(14-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-11-9-20(10-12-21)33-27-23-15-19(30)8-13-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38)
InChIKeyZKESOLNZMJUNTF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cccc(c1)n2nc(cc2NC(=O)Nc3ccc(Nc4ncnc5ccc(N)cc45)cc3)C(C)(C)C
OpenEye OEToolkits 1.5.0Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)Nc4c5cc(ccc5ncn4)N
ACDLabs 10.04O=C(Nc3ccc(Nc2ncnc1c2cc(N)cc1)cc3)Nc5cc(nn5c4cccc(c4)C)C(C)(C)C
FormulaC29 H30 N8 O
Name1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea;
1-[4-(6-Amino-quinazolin-4-ylamino)-phenyl]-3-(5-tert-butyl-2-m-tolyl-2H-pyrazol-3-yl)-urea
ChEMBLCHEMBL497033
DrugBank
ZINCZINC000039273318
PDB chain3f3w Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f3w Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L273 A293 E310 M314 V323 Y340 M341 A403 D404 F405
Binding residue
(residue number reindexed from 1)		L16 A36 E53 M57 V66 Y83 M84 A146 D147 F148
Annotation score1
Binding affinityBindingDB: IC50=21nM,Kd=73nM
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 F151
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3f3w, PDBe:3f3w, PDBj:3f3w
PDBsum3f3w
PubMed19462975
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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