Structure of PDB 2jkk Chain A Binding Site BS01

Receptor Information
>2jkk Chain A (length=258) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPAMAVAIKTCKNCTSD
SVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQ
VRKFSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSATDCVKL
GDFGLSRLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGV
KNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQL
STILEEEK
Ligand information
Ligand IDBI9
InChIInChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
InChIKeyUYJNQQDJUOUFQJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC)c1ccccc1Nc2nc(ncc2Cl)Nc4c(OC)cc(N3CCOCC3)cc4
CACTVS 3.341CNC(=O)c1ccccc1Nc2nc(Nc3ccc(cc3OC)N4CCOCC4)ncc2Cl
OpenEye OEToolkits 1.5.0CNC(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCOCC4)Cl
FormulaC23 H25 Cl N6 O3
Name2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE
ChEMBLCHEMBL458997
DrugBankDB07460
ZINCZINC000020148986
PDB chain2jkk Chain A Residue 1686 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jkk Crystal Structures of the Fak Kinase in Complex with Tae226 and Related Bis-Anilino Pyrimidine Inhibitors Reveal a Helical Dfg Conformation.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I428 A452 L501 C502 G505 N551 L553 D564 L567
Binding residue
(residue number reindexed from 1)		I16 A40 L89 C90 G93 N139 L141 D152 L155
Annotation score1
Binding affinityMOAD: ic50=6.24nM
PDBbind-CN: -logKd/Ki=8.20,IC50=6.24nM
Enzymatic activity
Catalytic site (original residue number in PDB) D546 A548 R550 N551 D564
Catalytic site (residue number reindexed from 1) D134 A136 R138 N139 D152
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:2jkk, PDBe:2jkk, PDBj:2jkk
PDBsum2jkk
PubMed19030106
UniProtQ00944|FAK1_CHICK Focal adhesion kinase 1 (Gene Name=PTK2)

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