Structure of PDB 4ebw Chain A Binding Site BS01

Receptor Information
>4ebw Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STRDYEIQRERIELGRCIGEGQFGDVHQGIYMSNPALAVAIKTCKNCTSD
SVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQ
VRKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKL
GDFGLKLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVK
NNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLS
TILEEEKAQ
Ligand information
Ligand ID0PF
InChIInChI=1S/C20H21N3O2S/c1-4-14-6-8-15(9-7-14)16-10-11-18-17(12-16)20-19(13-21-23(20)5-2)26(24,25)22(18)3/h6-13H,4-5H2,1-3H3
InChIKeyLWMFYSSKMYKGNI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCn1ncc2c1c3cc(ccc3N(C)[S]2(=O)=O)c4ccc(CC)cc4
OpenEye OEToolkits 1.7.6CCc1ccc(cc1)c2ccc3c(c2)-c4c(cnn4CC)S(=O)(=O)N3C
ACDLabs 12.01O=S2(=O)c1cnn(c1c4c(N2C)ccc(c3ccc(cc3)CC)c4)CC
FormulaC20 H21 N3 O2 S
Name1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide
ChEMBLCHEMBL2333436
DrugBank
ZINCZINC000095587174
PDB chain4ebw Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ebw Discovery and characterization of novel allosteric FAK inhibitors.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		L534 L537 H544 R550 N551 L562 G563 D604 M607
Binding residue
(residue number reindexed from 1)		L122 L125 H132 R138 N139 L150 G151 D177 M180
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.06,IC50=8.7uM
BindingDB: IC50=>30000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D546 A548 R550 N551 D564 K583
Catalytic site (residue number reindexed from 1) D134 A136 R138 N139 D152 K156
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
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Biological Process
External links
PDB RCSB:4ebw, PDBe:4ebw, PDBj:4ebw
PDBsum4ebw
PubMed22819505
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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