Structure of PDB 3f3v Chain A Binding Site BS01

Receptor Information
>3f3v Chain A (length=261) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEA
FLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGCLLDFLKGEMGK
YLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFG
LFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVL
DQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTS
TEPQYQPGENL
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 chain3f3v Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f3v Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L273 E310 M314 M341 L393 A403 D404
Binding residue
(residue number reindexed from 1)		L17 E54 M58 M85 L137 A147 D148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.14,Kd=73nM
BindingDB: 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) D130 R132 A134 N135 D148 F152
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:3f3v, PDBe:3f3v, PDBj:3f3v
PDBsum3f3v
PubMed19462975
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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