Structure of PDB 4i4e Chain A Binding Site BS01

Receptor Information
>4i4e Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYEIQRERIELGRCIGEGQFGDVHQGIYMSPNPALAVAIKTCKNCTSDSV
REKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVR
KYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGD
FLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVI
GRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEE
EKAQ
Ligand information
Ligand ID1BQ
InChIInChI=1S/C24H26N4O4S/c1-27-21-7-6-19(14-20(21)23-22(15-25-26-23)33(27,31)32)17-2-4-18(5-3-17)24(30)28-11-8-16(9-12-28)10-13-29/h2-7,14-16,29H,8-13H2,1H3,(H,25,26)
InChIKeyFADYFQASOSLUAS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1c2ccc(cc2c3[nH]ncc3[S]1(=O)=O)c4ccc(cc4)C(=O)N5CCC(CCO)CC5
OpenEye OEToolkits 1.7.6CN1c2ccc(cc2-c3c(cn[nH]3)S1(=O)=O)c4ccc(cc4)C(=O)N5CCC(CC5)CCO
ACDLabs 12.01O=C(N1CCC(CCO)CC1)c2ccc(cc2)c5cc4c3c(cnn3)S(=O)(=O)N(c4cc5)C
FormulaC24 H26 N4 O4 S
Name[4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-dioxido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)phenyl]methanone
ChEMBLCHEMBL2333434
DrugBank
ZINCZINC000095589460
PDB chain4i4e Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i4e Structure-based discovery of cellular-active allosteric inhibitors of FAK.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		R426 I428 A452 M499 E500 C502 L504 G505 L553
Binding residue
(residue number reindexed from 1)		R13 I15 A38 M85 E86 C88 L90 G91 L139
Annotation score1
Binding affinityMOAD: ic50=0.5uM
PDBbind-CN: -logKd/Ki=6.30,IC50=0.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) D546 A548 R550 N551 D564
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150
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:4i4e, PDBe:4i4e, PDBj:4i4e
PDBsum4i4e
PubMed23414845
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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