Structure of PDB 5t0p Chain B Binding Site BS01

Receptor Information
>5t0p 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]
DAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAF
LQEAQCMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKY
LRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGL
ARLIPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNRE
VLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYF
TSTEPQYQPGENL
Ligand information
Ligand ID73A
InChIInChI=1S/C22H23ClN6O2/c1-13(2)28-22(30)15(11-24)10-17-18(14-4-6-16(23)7-5-14)19-20(25)26-12-27-21(19)29(17)8-9-31-3/h4-7,10,12-13H,8-9H2,1-3H3,(H,28,30)(H2,25,26,27)/b15-10+
InChIKeyVJGVUTLADNGMJV-XNTDXEJSSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c21ncnc(c1c(c(/C=C(/C(NC(C)C)=O)C#N)n2CCOC)c3ccc(cc3)Cl)N
OpenEye OEToolkits 2.0.5CC(C)NC(=O)C(=Cc1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Cl)C#N
CACTVS 3.385COCCn1c(\C=C(/C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c3c(N)ncnc13
CACTVS 3.385COCCn1c(C=C(C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c3c(N)ncnc13
OpenEye OEToolkits 2.0.5CC(C)NC(=O)/C(=C/c1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Cl)/C#N
FormulaC22 H23 Cl N6 O2
Name(2E)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)prop-2-enamide;
Rao-IV-151, unbound form
ChEMBL
DrugBank
ZINC
PDB chain5t0p Chain B Residue 600 [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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PDB5t0p A chemical genetic method for conformation-selective kinase inhibition
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V281 A293 M314 T338 Y340 M341 L393 D404
Binding residue
(residue number reindexed from 1)		V24 A36 M57 T81 Y83 M84 L136 D147
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D129 R131 A133 N134 D147
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:5t0p, PDBe:5t0p, PDBj:5t0p
PDBsum5t0p
PubMed
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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