Structure of PDB 2rl5 Chain A Binding Site BS01

Receptor Information
>2rl5 Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EHAERLPYDASKWEFPRDRLKLGKPLGRGQVIEADAFGIDKTATCRTVAV
KMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVITE
FCKFGNLSTYLRSKRNEFVPYKVAPEDLYKDFLTLEHLICYSFQVAKGME
FLASRKCIHRDLAARNILLSEKNVVKICDFGLDARLPLKWMAPETIFDRV
YTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYT
TPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDRHHH
Ligand information
Ligand ID2RL
InChIInChI=1S/C26H22ClN3O5/c1-32-24-14-19-20(15-25(24)33-2)28-10-9-22(19)35-18-7-8-21-23(13-18)34-12-11-30(21)26(31)29-17-5-3-16(27)4-6-17/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)
InChIKeyRNHWXYKRVZUXGO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)OCCN4C(=O)Nc5ccc(cc5)Cl
CACTVS 3.341COc1cc2nccc(Oc3ccc4N(CCOc4c3)C(=O)Nc5ccc(Cl)cc5)c2cc1OC
ACDLabs 10.04Clc1ccc(cc1)NC(=O)N2c5c(OCC2)cc(Oc3c4cc(OC)c(OC)cc4ncc3)cc5
FormulaC26 H22 Cl N3 O5
NameN-(4-CHLOROPHENYL)-7-[(6,7-DIMETHOXYQUINOLIN-4-YL)OXY]-2,3-DIHYDRO-1,4-BENZOXAZINE-4-CARBOXAMIDE
ChEMBLCHEMBL270548
DrugBank
ZINC
PDB chain2rl5 Chain A Residue 501 [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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PDB2rl5 Novel 2,3-dihydro-1,4-benzoxazines as potent and orally bioavailable inhibitors of tumor-driven angiogenesis.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		L840 V848 A866 E885 L889 T916 F918 C919 L1019 L1035 C1045 D1046 F1047
Binding residue
(residue number reindexed from 1)		L26 V31 A49 E68 L72 T99 F101 C102 L152 L168 C178 D179 F180
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.40,IC50=4nM
BindingDB: IC50=0.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1028 A1030 R1032 N1033 D1046 D1064
Catalytic site (residue number reindexed from 1) D161 A163 R165 N166 D179 D183
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:2rl5, PDBe:2rl5, PDBj:2rl5
PDBsum2rl5
PubMed18311900
UniProtP35968|VGFR2_HUMAN Vascular endothelial growth factor receptor 2 (Gene Name=KDR)

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