Structure of PDB 4fic Chain A Binding Site BS01

Receptor Information
>4fic Chain A (length=251) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAKDAWEIPRESLRLEVKLGQGEVWMGTWNGTTRVAIKTLKPLQEAQVMK
KLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVD
MAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGFPIKWTAPE
AALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMP
CPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGEN
L
Ligand information
Ligand ID0UL
InChIInChI=1S/C11H9N5/c12-11-14-10-6-13-9(7-16(10)15-11)8-4-2-1-3-5-8/h1-7H,(H2,12,15)
InChIKeyNKIXJKQWFAULJD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1nn2cc(ncc2n1)c3ccccc3
ACDLabs 12.01n1c(cn2nc(nc2c1)N)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cn3c(cn2)nc(n3)N
FormulaC11 H9 N5
Name6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine
ChEMBL
DrugBank
ZINCZINC000095921352
PDB chain4fic Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fic De novo design of protein kinase inhibitors by in silico identification of hinge region-binding fragments.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A293 Y340 M341 G344 L393
Binding residue
(residue number reindexed from 1)		A36 Y75 M76 G79 L128
Annotation score1
Binding affinityMOAD: ic50=20uM
PDBbind-CN: -logKd/Ki=4.70,IC50=20uM
BindingDB: IC50=2.0e+4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D121 R123 A125 N126 D139 F142
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:4fic, PDBe:4fic, PDBj:4fic
PDBsum4fic
PubMed23534475
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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