Structure of PDB 6xvk Chain A Binding Site BS01

Receptor Information
>6xvk Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCRTVAVKML
KEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCK
FGNLSTYLRSKRNEFVPYKVAPEDLYKDFLTLEHLICYSFQVAKGMEFLA
SRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDARLPLK
WMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLK
EGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANA
Ligand information
Ligand IDO3E
InChIInChI=1S/C31H28N4O5/c1-6-7-30-35-24-11-8-19(14-23(24)31(2,3)40-30)34-29(36)17-26-28(38-5)16-21(18-33-26)39-27-12-13-32-25-15-20(37-4)9-10-22(25)27/h8-16,18H,17H2,1-5H3,(H,34,36)
InChIKeyRBASQIFWXZMGHR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC#CC1=Nc2ccc(cc2C(O1)(C)C)NC(=O)Cc3c(cc(cn3)Oc4ccnc5c4ccc(c5)OC)OC
CACTVS 3.385COc1ccc2c(Oc3cnc(CC(=O)Nc4ccc5N=C(OC(C)(C)c5c4)C#CC)c(OC)c3)ccnc2c1
FormulaC31 H28 N4 O5
Name~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain6xvk 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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PDB6xvk Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		V848 A866 K868 E885 V916 C919 G922 L1019 C1024 H1026 L1035 C1045 D1046 F1047
Binding residue
(residue number reindexed from 1)		V28 A46 K48 E65 V96 C99 G102 L149 C154 H156 L165 C175 D176 F177
Annotation score1
Binding affinityMOAD: ic50=0.538uM
Enzymatic activity
Catalytic site (original residue number in PDB) D1028 R1032 N1033 D1046
Catalytic site (residue number reindexed from 1) D158 R162 N163 D176
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6xvk, PDBe:6xvk, PDBj:6xvk
PDBsum6xvk
PubMed32412754
UniProtP35968|VGFR2_HUMAN Vascular endothelial growth factor receptor 2 (Gene Name=KDR)

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