Structure of PDB 3tz9 Chain A Binding Site BS01

Receptor Information
>3tz9 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 IDAQU
InChIInChI=1S/C28H28N8O/c1-28(2,3)24-16-25(36(35-24)21-8-6-7-18(29)15-21)34-27(37)33-20-13-11-19(12-14-20)32-26-22-9-4-5-10-23(22)30-17-31-26/h4-17H,29H2,1-3H3,(H,30,31,32)(H2,33,34,37)
InChIKeySHTNULLAAVPXRC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(cc3)Nc4c5ccccc5ncn4
ACDLabs 12.01O=C(Nc3ccc(Nc2ncnc1c2cccc1)cc3)Nc5cc(nn5c4cc(ccc4)N)C(C)(C)C
CACTVS 3.370CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(n1)c5cccc(N)c5
FormulaC28 H28 N8 O
Name1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea
ChEMBLCHEMBL2403816
DrugBank
ZINCZINC000095920969
PDB chain3tz9 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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PDB3tz9 Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design
Resolution3.1 Å
Binding residue
(original residue number in PDB)		L273 A293 E310 M314 V323 M341 H384 L393 A403 D404 F405
Binding residue
(residue number reindexed from 1)		L17 A37 E54 M58 V67 M85 H128 L137 A147 D148 F149
Annotation score1
Binding affinityBindingDB: IC50=38nM
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:3tz9, PDBe:3tz9, PDBj:3tz9
PDBsum3tz9
PubMed
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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