Structure of PDB 3bz3 Chain A Binding Site BS01

Receptor Information
>3bz3 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]
DYEIQRERIELGRCIGEGQFGDVHQGIYMSPLAVAIKTCKNCTSDSVREK
FLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKYS
LDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDFGL
SRYLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNND
VIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTIL
EEEKAQQEE
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 chain3bz3 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bz3 Antitumor activity and pharmacology of a selective focal adhesion kinase inhibitor, PF-562,271.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R426 I428 V436 A452 E500 L501 C502 G505 L553 D564 L567 S568
Binding residue
(residue number reindexed from 1)		R13 I15 V23 A35 E83 L84 C85 G88 L136 D147 L150 S151
Annotation score1
Binding affinityMOAD: ic50=1.5nM
PDBbind-CN: -logKd/Ki=8.82,IC50=1.5nM
BindingDB: IC50=1.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D546 A548 R550 N551 D564
Catalytic site (residue number reindexed from 1) D129 A131 R133 N134 D147
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:3bz3, PDBe:3bz3, PDBj:3bz3
PDBsum3bz3
PubMed18339875
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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