Structure of PDB 6gcr Chain A Binding Site BS01

Receptor Information
>6gcr 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 IDEUW
InChIInChI=1S/C28H29ClN8O4/c1-3-21(38)31-12-13-32-22-23(25(40)24(22)39)33-14-16-8-10-17(11-9-16)35-28-34-15-19(29)26(37-28)36-20-7-5-4-6-18(20)27(41)30-2/h4-11,15,32-33H,3,12-14H2,1-2H3,(H,30,41)(H,31,38)(H2,34,35,36,37)
InChIKeyDZXHGBLWWMPIRK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)NCCNC1=C(C(=O)C1=O)NCc2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4C(=O)NC)Cl
CACTVS 3.385CCC(=O)NCCNC1=C(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)C(=O)C1=O
FormulaC28 H29 Cl N8 O4
Name2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
ChEMBL
DrugBank
ZINC
PDB chain6gcr Chain A Residue 701 [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]
PDB6gcr Structure-Based Design, Synthesis, and Characterization of the First Irreversible Inhibitor of Focal Adhesion Kinase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		C427 I428 G429 A452 L501 C502 G505 E506 L553 D564 L567
Binding residue
(residue number reindexed from 1)		C15 I16 G17 A40 L89 C90 G93 E94 L141 D152 L155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.33,IC50=4.7nM
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:6gcr, PDBe:6gcr, PDBj:6gcr
PDBsum6gcr
PubMed29897729
UniProtQ00944|FAK1_CHICK Focal adhesion kinase 1 (Gene Name=PTK2)

[Back to BioLiP]