Structure of PDB 4gu6 Chain B Binding Site BS01

Receptor Information
>4gu6 Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDSV
REKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVR
KYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGD
FGLSRLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKN
NDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLST
ILEEEKAQ
Ligand information
Ligand ID10N
InChIInChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27)
InChIKeyIFWXGGDEGREJOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4)C#N)[S](C)(=O)=O
ACDLabs 12.01O=S(=O)(N(c1ncccc1CNc2c(C#N)cnc4c2cc(c3ccccc3)n4)C)C
OpenEye OEToolkits 1.7.6CN(c1c(cccn1)CNc2c3cc([nH]c3ncc2C#N)c4ccccc4)S(=O)(=O)C
FormulaC22 H20 N6 O2 S
NameN-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide
ChEMBLCHEMBL2315579
DrugBank
ZINCZINC000095597268
PDB chain4gu6 Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gu6 Fragment-based discovery of new highly substituted 1H-pyrrolo[2,3-b]- and 3H-imidazolo[4,5-b]-pyridines as focal adhesion kinase inhibitors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		I428 E430 L501 C502 G505 E506 N551 L553 D564 L567
Binding residue
(residue number reindexed from 1)		I14 E16 L87 C88 G91 E92 N137 L139 D150 L153
Annotation score1
Binding affinityMOAD: Kd=44nM
BindingDB: IC50=195nM,Kd=44nM
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:4gu6, PDBe:4gu6, PDBj:4gu6
PDBsum4gu6
PubMed23294348
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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