Structure of PDB 6xvj Chain A Binding Site BS01

Receptor Information
>6xvj Chain A (length=305) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATC
RTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPL
MVIVEFCKFGNLSTYLRSKRNEFVPYKVAPEDLYKDFLTLEHLICYSFQV
AKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRK
GDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKID
EEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGN
LLQAN
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 chain6xvj Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xvj Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		L840 V848 A866 K868 E885 L889 V916 F918 C919 G922 H1026 L1035 C1045 D1046 F1047
Binding residue
(residue number reindexed from 1)		L28 V36 A54 K56 E73 L77 V104 F106 C107 G110 H164 L173 C183 D184 F185
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D1028 R1032 N1033 D1046
Catalytic site (residue number reindexed from 1) D166 R170 N171 D184
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:6xvj, PDBe:6xvj, PDBj:6xvj
PDBsum6xvj
PubMed32412754
UniProtP35968|VGFR2_HUMAN Vascular endothelial growth factor receptor 2 (Gene Name=KDR)

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