Target Binding Site Detail
Target General Information | Top | ||||
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Target ID | T80975 | Target Info | |||
Target Name | Vascular endothelial growth factor receptor 2 (KDR) | ||||
Synonyms | VEGFR2; VEGFR-2; VEGF-2 receptor; Protein-tyrosine kinase receptor flk-1; Kinase insert domain receptor; Fetal liver kinase 1; FLK1; FLK-1; CD309 | ||||
Target Type | Successful Target | ||||
Gene Name | KDR | ||||
Biochemical Class | Kinase | ||||
UniProt ID |
Ligand General Information | Top | ||||
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Ligand Name | Axitinib | Ligand Info | |||
Canonical SMILES | CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4 | ||||
InChI | 1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+ | ||||
InChIKey | RITAVMQDGBJQJZ-FMIVXFBMSA-N | ||||
PubChem Compound ID | 6450551 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 4AGC CRYSTAL STRUCTURE OF VEGFR2 (JUXTAMEMBRANE AND KINASE DOMAINS) IN COMPLEX WITH AXITINIB (AG-013736) (N-Methyl-2-(3-((E)-2-pyridin-2-yl- vinyl)-1H-indazol-6-ylsulfanyl)-benzamide) | ||||||
Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
PDB Sequence |
YLSIVMDPDE
810 LPLPYDASKW827 EFPRDRLKLG837 KPLGRGAFGQ847 VIEADAFGID857 KTATCRTVAV 867 KMLKEGATHS877 EHRALMSELK887 ILIHIGHHLN897 VVNLLGACTK907 PGGPLMVIVE 917 FCKFGNLSTY927 LRSKRNEFVP937 YYKDFLTLEH1004 LICYSFQVAK1014 GMEFLASRKC 1024 IHRDLAARNI1034 LLSEKNVVKI1044 CDFGLARDIY1054 KDPDYVRKGD1064 ARLPLKWMAP 1074 ETIFDRVYTI1084 QSDVWSFGVL1094 LWEIFSLGAS1104 PYPGVKIDEE1114 FCRRLKEGTR 1124 MRAPDYTTPE1134 MYQTMLDCWH1144 GEPSQRPTFS1154 ELVEHLGNLL1164 QANAQ |
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ILE804
3.833
LEU840
3.655
VAL848
3.599
ALA866
3.418
VAL867
4.142
LYS868
3.374
GLU885
2.796
LEU889
3.941
VAL899
3.521
VAL914
3.438
ILE915
4.909
|
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PDB ID: 4AG8 CRYSTAL STRUCTURE OF THE VEGFR2 KINASE DOMAIN IN COMPLEX WITH AXITINIB (AG-013736) (N-Methyl-2-(3-((E)-2-pyridin-2-yl-vinyl)-1H- indazol-6-ylsulfanyl)-benzamide) | ||||||
Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [1] |
PDB Sequence |
HCERLPYDAS
825 KWEFPRDRLK835 LGKPLGRGAF845 GQVIEADAFG855 IDKTATCRTV865 AVKMLKEGAT 875 HSEHRALMSE885 LKILIHIGHH895 LNVVNLLGAC905 TKPGGPLMVI915 VEFCKFGNLS 925 TYLRSKRNEF935 VPYYKDFLTL1002 EHLICYSFQV1012 AKGMEFLASR1022 KCIHRDLAAR 1032 NILLSEKNVV1042 KICDFGLARD1052 IYKDPDYVRK1062 GDARLPLKWM1072 APETIFDRVY 1082 TIQSDVWSFG1092 VLLWEIFSLG1102 ASPYPGVKID1112 EEFCRRLKEG1122 TRMRAPDYTT 1132 PEMYQTMLDC1142 WHGEPSQRPT1152 FSELVEHLGN1162 LLQANA
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LEU840
3.820
VAL848
3.633
ALA866
3.329
VAL867
4.109
LYS868
3.502
GLU885
2.697
LEU889
4.043
VAL899
3.463
VAL914
3.330
ILE915
4.790
VAL916
3.489
|
References | Top | ||||
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REF 1 | Molecular conformations, interactions, and properties associated with drug efficiency and clinical performance among VEGFR TK inhibitors. Proc Natl Acad Sci U S A. 2012 Nov 6;109(45):18281-9. |
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