Structure of PDB 6xv9 Chain A Binding Site BS01

Receptor Information
>6xv9 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]
NNYSYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLIKSD
AAMTVAVKMLKPSAHSTEREALMSELKVLSYLGNHENIVNLLGACTHGGP
TLVITEYCCYGDLLNFLRRKRDEFVPYKVAPEDLYKDFLTLEHLLSFSYQ
VAKGMAFLASKNCIHRDLAARNILLTHGNITKICDFGLARDIKNDSNYVD
KGNARLPVKWMAPESIFNSVYTFESDVWSYGIFLWELFSLGSSPYPGMPV
DSKFYKMIKEGFRMSSPEYAPAEMYDIMKTCWDADPDKRPTFKQIVQDIE
KQISES
Ligand information
Ligand IDO35
InChIInChI=1S/C28H30N4O4/c1-18-10-19(17-32(2)3)12-20(11-18)31-28(33)15-25-27(35-5)14-22(16-30-25)36-26-8-9-29-24-13-21(34-4)6-7-23(24)26/h6-14,16H,15,17H2,1-5H3,(H,31,33)
InChIKeyMALCRTBNJLPDJJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)NC(=O)Cc2c(cc(cn2)Oc3ccnc4c3ccc(c4)OC)OC)CN(C)C
CACTVS 3.385COc1ccc2c(Oc3cnc(CC(=O)Nc4cc(C)cc(CN(C)C)c4)c(OC)c3)ccnc2c1
FormulaC28 H30 N4 O4
Name~{N}-[3-[(dimethylamino)methyl]-5-methyl-phenyl]-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain6xv9 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xv9 Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors.
Resolution3.38 Å
Binding residue
(original residue number in PDB)		L595 V603 A621 K623 E640 L644 T670 E671 Y672 C673 G676 H790 L799 C809 D810 F811
Binding residue
(residue number reindexed from 1)		L30 V38 A56 K58 E75 L79 T105 E106 Y107 C108 G111 H165 L174 C184 D185 F186
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D792 R796 N797 D810
Catalytic site (residue number reindexed from 1) D167 R171 N172 D185
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:6xv9, PDBe:6xv9, PDBj:6xv9
PDBsum6xv9
PubMed32412754
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

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