Structure of PDB 2jkm Chain A Binding Site BS01

Receptor Information
>2jkm 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
VRKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKL
GDFGLSRLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGV
KNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQL
STILEEEKLQ
Ligand information
Ligand IDBII
InChIInChI=1S/C25H32ClN7O3S/c1-16(2)32-37(34,35)23-8-6-5-7-21(23)29-24-19(26)14-28-25(31-24)30-20-10-9-18(13-22(20)36-4)33-12-11-17(15-33)27-3/h5-10,13-14,16-18,27,32H,11-12,15H2,1-4H3,(H,28,29,31)/b30-20+/t17-,18?/m1/s1
InChIKeyGLVPQZCTTHRANR-ZYGFWXSESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)NS(=O)(=O)c1ccccc1Nc2c(cnc(n2)N=C3C=CC(C=C3OC)N4CC[C@H](C4)NC)Cl
ACDLabs 10.04O=S(=O)(NC(C)C)c1ccccc1Nc2nc(ncc2Cl)/N=C3/C(OC)=CC(C=C3)N4CCC(NC)C4
CACTVS 3.341CN[CH]1CCN(C1)[CH]2C=CC(=Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)NC(C)C)n3)C(=C2)OC
CACTVS 3.341CN[C@@H]1CCN(C1)[C@@H]2C=CC(=Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)NC(C)C)n3)C(=C2)OC
OpenEye OEToolkits 1.5.0CC(C)NS(=O)(=O)c1ccccc1Nc2c(cnc(n2)N=C3C=CC(C=C3OC)N4CCC(C4)NC)Cl
FormulaC25 H32 Cl N7 O3 S
Name2-{[5-CHLORO-2-({(1E,4R)-2-METHOXY-4-[(3R)-3-(METHYLAMINO)PYRROLIDIN-1-YL]CYCLOHEXA-2,5-DIEN-1-YLIDENE}AMINO)PYRIMIDIN-4-YL]AMINO}-N-(1-METHYLETHYL)BENZENESULFONAMIDE
ChEMBL
DrugBank
ZINC
PDB chain2jkm Chain A Residue 1687 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2jkm Crystal Structures of the Fak Kinase in Complex with Tae226 and Related Bis-Anilino Pyrimidine Inhibitors Reveal a Helical Dfg Conformation.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		I428 V436 A452 K454 L501 C502 G505 L553
Binding residue
(residue number reindexed from 1)		I16 V24 A40 K42 L89 C90 G93 L141
Annotation score1
Binding affinityMOAD: ic50=17.76nM
PDBbind-CN: -logKd/Ki=7.75,IC50=17.76nM
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:2jkm, PDBe:2jkm, PDBj:2jkm
PDBsum2jkm
PubMed19030106
UniProtQ00944|FAK1_CHICK Focal adhesion kinase 1 (Gene Name=PTK2)

[Back to BioLiP]