Structure of PDB 1ywn Chain A Binding Site BS01

Receptor Information
>1ywn Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCRTVAVKM
LTHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGN
LSTYLRSKRNEFVPFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNI
LLSEKNVVKICDIYKDPDYVRKGDARLPLKWMAPETIFDRVYTIQSDVWS
FGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTML
DCWHGEPSQRPTFSELVEHLGNLLQANAQQD
Ligand information
Ligand IDLIF
InChIInChI=1S/C27H19F4N5O3/c1-38-18-9-4-15(5-10-18)23-21(22-24(32)33-13-34-25(22)39-23)14-2-7-17(8-3-14)35-26(37)36-20-12-16(27(29,30)31)6-11-19(20)28/h2-13H,1H3,(H2,32,33,34)(H2,35,36,37)
InChIKeyFGZIONRFHVNRJB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1)c2c(c3c(ncnc3o2)N)c4ccc(cc4)NC(=O)Nc5cc(ccc5F)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1cc(c(F)cc1)NC(=O)Nc5ccc(c2c4c(ncnc4oc2c3ccc(OC)cc3)N)cc5
CACTVS 3.341COc1ccc(cc1)c2oc3ncnc(N)c3c2c4ccc(NC(=O)Nc5cc(ccc5F)C(F)(F)F)cc4
FormulaC27 H19 F4 N5 O3
NameN-{4-[4-AMINO-6-(4-METHOXYPHENYL)FURO[2,3-D]PYRIMIDIN-5-YL]PHENYL}-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]UREA;
N-(4-{4-AMINO-6-[4-(METHYLOXY)PHENYL]FURO[2,3-D]PYRIMIDIN-5-YL}PHENYL)-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]UREA
ChEMBLCHEMBL194911
DrugBankDB04727
ZINCZINC000003988862
PDB chain1ywn Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ywn Novel 4-amino-furo[2,3-d]pyrimidines as Tie-2 and VEGFR2 dual inhibitors
Resolution1.71 Å
Binding residue
(original residue number in PDB)		L838 G841 V846 E883 V897 F916 C917 L1033 C1043 D1044
Binding residue
(residue number reindexed from 1)		L21 G24 V29 E62 V76 F95 C96 L151 C161 D162
Annotation score1
Binding affinityMOAD: ic50~0.003uM
BindingDB: IC50=3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1026 A1028 R1030 N1031 D1044 K1053 D1062
Catalytic site (residue number reindexed from 1) D144 A146 R148 N149 D162 K165 D174
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:1ywn, PDBe:1ywn, PDBj:1ywn
PDBsum1ywn
PubMed15837294
UniProtP35968|VGFR2_HUMAN Vascular endothelial growth factor receptor 2 (Gene Name=KDR)

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