Structure of PDB 5tob Chain A Binding Site BS01

Receptor Information
>5tob Chain A (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IAREDVVLNRILGEGFFGEVYEGVYTHKGEKINVAVKTCKDNKEKFMSEA
VIMKNLDHPHIVKLIGIIEPTWIIMELYPYGELGHYLERNKNSLKVLTLV
LYSLQICKAMAYLESINCVHRDIAVRNILVASPECVKLGDFGPIKWMSPE
SINFRRFTTASDVWMFAVCMWEILSFGKQPFFWLENKDVIGVLEKGDRLP
KPDLCPPVLYTLMTRCWDYDPSDRPRFTELVCSLSDVYQMEKDIA
Ligand information
Ligand IDYAM
InChIInChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)
InChIKeyMZDKLVOWGIOKTN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CN(c1c(cccn1)CNc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C
ACDLabs 10.04O=S(=O)(N(c1ncccc1CNc2nc(ncc2C(F)(F)F)Nc3cc4c(cc3)NC(=O)C4)C)C
FormulaC21 H20 F3 N7 O3 S
NameN-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide
ChEMBLCHEMBL1084546
DrugBank
ZINCZINC000034638188
PDB chain5tob Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tob Selectivity switch between FAK and Pyk2: Macrocyclization of FAK inhibitors improves Pyk2 potency.
Resolution2.117 Å
Binding residue
(original residue number in PDB)		L431 G432 E433 M502 E503 L504 Y505 G508 E509 R553 L556
Binding residue
(residue number reindexed from 1)		L12 G13 E14 M75 E76 L77 Y78 G81 E82 R126 L129
Annotation score1
Binding affinityMOAD: ic50=13nM
PDBbind-CN: -logKd/Ki=8.82,IC50=1.5nM
BindingDB: IC50=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) D549 A551 R553 N554 D567
Catalytic site (residue number reindexed from 1) D122 A124 R126 N127 D140
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:5tob, PDBe:5tob, PDBj:5tob
PDBsum5tob
PubMed27876318
UniProtQ14289|FAK2_HUMAN Protein-tyrosine kinase 2-beta (Gene Name=PTK2B)

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