Structure of PDB 6mob Chain A Binding Site BS01

Receptor Information
>6mob Chain A (length=306) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYVYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAYGLIKSDA
AMTVAVKMLKPSAHLTEREALMSELKVLSYLGNHMNIVNLLGACTIGGPT
LVITEYCCYGDLLNFLRRKRDSFICSKTSPAIMEDDELALDLEDLLSFSY
QVAKGMAFLASKNCIHRDLAARNILLTHGRITKICDFGLARDIKNDSNYV
VKGNARLPVKWMAPESIFNCVYTFESDVWSYGIFLWELFSLGSSPYPGMP
VDSKFYKMIKEGFRMLSPEHAPAEMYDIMKTCWDADPLKRPTFKQIVQLI
EKQISE
Ligand information
Ligand IDJWY
InChIInChI=1S/C24H21ClFN5O2/c1-3-31-21-12-22(27-2)28-13-14(21)9-17(23(31)32)16-10-20(19(26)11-18(16)25)30-24(33)29-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,27,28)(H2,29,30,33)
InChIKeyVWSRPILDGFSBIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN1c2cc(ncc2C=C(C1=O)c3cc(c(cc3Cl)F)NC(=O)Nc4ccccc4)NC
CACTVS 3.385CCN1C(=O)C(=Cc2cnc(NC)cc12)c3cc(NC(=O)Nc4ccccc4)c(F)cc3Cl
ACDLabs 12.01c2c(NC(Nc1ccccc1)=O)c(cc(c2C=3C(=O)N(c4c(C=3)cnc(c4)NC)CC)Cl)F
FormulaC24 H21 Cl F N5 O2
NameN-{4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl]-2-fluorophenyl}-N'-phenylurea
ChEMBL
DrugBank
ZINC
PDB chain6mob Chain A Residue 1015 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6mob Ripretinib (DCC-2618) Is a Switch Control Kinase Inhibitor of a Broad Spectrum of Oncogenic and Drug-Resistant KIT and PDGFRA Variants.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V603 A621 K623 E640 L644 T670 C673 L783 L799 I808 C809 D810 F811
Binding residue
(residue number reindexed from 1)		V37 A55 K57 E74 L78 T104 C107 L159 L175 I184 C185 D186 F187
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.15,IC50=7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D792 R796 N797 D810
Catalytic site (residue number reindexed from 1) D168 R172 N173 D186
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6mob, PDBe:6mob, PDBj:6mob
PDBsum6mob
PubMed31085175
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

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