Structure of PDB 4i4f Chain A Binding Site BS01

Receptor Information
>4i4f Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEIQRERIELGRCIGEGQFGDVHQGIYMSPALAVAIKTCKNCTSDSVREK
FLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKYS
LDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDFGL
SKLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDV
IGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILE
EEKAQ
Ligand information
Ligand ID1BR
InChIInChI=1S/C22H26N4O2S/c1-22(2,3)16-8-6-15(7-9-16)13-23-17-10-11-19-18(12-17)21-20(14-24-25(21)4)29(27,28)26(19)5/h6-12,14,23H,13H2,1-5H3
InChIKeyAVFJKWOKOZKXRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cn1ncc2c1c3cc(NCc4ccc(cc4)C(C)(C)C)ccc3N(C)[S]2(=O)=O
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)CNc2ccc3c(c2)-c4c(cnn4C)S(=O)(=O)N3C
ACDLabs 12.01O=S2(=O)c1cnn(c1c4c(N2C)ccc(NCc3ccc(cc3)C(C)(C)C)c4)C
FormulaC22 H26 N4 O2 S
NameN-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide
ChEMBLCHEMBL2333444
DrugBank
ZINCZINC000095589515
PDB chain4i4f Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i4f Structure-based discovery of cellular-active allosteric inhibitors of FAK.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		M475 L534 H544 R550 N551 L562 G563 D564 D604 M607 F608
Binding residue
(residue number reindexed from 1)		M58 L117 H127 R133 N134 L145 G146 D147 D173 M176 F177
Annotation score1
Binding affinityMOAD: ic50=0.64uM
PDBbind-CN: -logKd/Ki=6.19,IC50=0.64uM
BindingDB: IC50=2200nM
Enzymatic activity
Catalytic site (original residue number in PDB) D546 A548 R550 N551 D564 K583
Catalytic site (residue number reindexed from 1) D129 A131 R133 N134 D147 K152
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:4i4f, PDBe:4i4f, PDBj:4i4f
PDBsum4i4f
PubMed23414845
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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