Structure of PDB 4brx Chain A Binding Site BS01

Receptor Information
>4brx Chain A (length=260) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPAMAVAIKTCKNCTSD
SVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQ
VRKFSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSATDCVKL
GDFGLSRYMLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQ
GVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKA
QLSTILEEEK
Ligand information
Ligand IDKGW
InChIInChI=1S/C22H25N7O3/c1-23-20(30)16-5-3-4-6-17(16)26-21-24-14-25-22(28-21)27-18-8-7-15(13-19(18)31-2)29-9-11-32-12-10-29/h3-8,13-14H,9-12H2,1-2H3,(H,23,30)(H2,24,25,26,27,28)
InChIKeyMMFUMGAALISETK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CNC(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(cc3OC)N4CCOCC4
CACTVS 3.385CNC(=O)c1ccccc1Nc2ncnc(Nc3ccc(cc3OC)N4CCOCC4)n2
ACDLabs 12.01O=C(NC)c1ccccc1Nc2ncnc(n2)Nc4c(OC)cc(N3CCOCC3)cc4
FormulaC22 H25 N7 O3
Name2-(4-(2-methoxy-4-morpholinophenylamino)-1,3,5-triazin-2-ylamino)-N-methylbenzamide
ChEMBLCHEMBL2409589
DrugBank
ZINCZINC000096273912
PDB chain4brx Chain A Residue 1685 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4brx Synthesis of Novel Diarylamino-1,3,5-Triazine Derivatives as Fak Inhibitors with Anti-Angiogenic Activity.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		I428 L501 C502 G505 E506 N551 L553 D564 L567
Binding residue
(residue number reindexed from 1)		I16 L89 C90 G93 E94 N139 L141 D152 L155
Annotation score1
Binding affinityMOAD: ic50=0.32uM
PDBbind-CN: -logKd/Ki=6.49,IC50=0.32uM
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:4brx, PDBe:4brx, PDBj:4brx
PDBsum4brx
PubMed23845217
UniProtQ00944|FAK1_CHICK Focal adhesion kinase 1 (Gene Name=PTK2)

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