Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
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
VGFR2_HUMAN
Ligand General Information  Top
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
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
LPLPYDASKW
827
EFPRDRLKLG
837
KPLGRGAFGQ
847
VIEADAFGID
857

KTATCRTVAV
867
KMLKEGATHS
877
EHRALMSELK
887
ILIHIGHHLN
897
VVNLLGACTK
907

PGGPLMVIVE
917
FCKFGNLSTY
927
LRSKRNEFVP
937
YYKDFLTLEH
1004
LICYSFQVAK
1014

GMEFLASRKC
1024
IHRDLAARNI
1034
LLSEKNVVKI
1044
CDFGLARDIY
1054
KDPDYVRKGD
1064

ARLPLKWMAP
1074
ETIFDRVYTI
1084
QSDVWSFGVL
1094
LWEIFSLGAS
1104
PYPGVKIDEE
1114

FCRRLKEGTR
1124
MRAPDYTTPE
1134
MYQTMLDCWH
1144
GEPSQRPTFS
1154
ELVEHLGNLL
1164

QANAQ
Residue
Distance (Å)
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
Residue
Distance (Å)
VAL916
3.545
GLU917
2.892
PHE918
3.467
CYS919
2.921
LYS920
3.354
PHE921
4.204
GLY922
3.370
LEU1035
3.337
CYS1045
3.311
ASP1046
2.949
PHE1047
3.535
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
KWEFPRDRLK
835
LGKPLGRGAF
845
GQVIEADAFG
855
IDKTATCRTV
865

AVKMLKEGAT
875
HSEHRALMSE
885
LKILIHIGHH
895
LNVVNLLGAC
905
TKPGGPLMVI
915

VEFCKFGNLS
925
TYLRSKRNEF
935
VPYYKDFLTL
1002
EHLICYSFQV
1012
AKGMEFLASR
1022

KCIHRDLAAR
1032
NILLSEKNVV
1042
KICDFGLARD
1052
IYKDPDYVRK
1062
GDARLPLKWM
1072

APETIFDRVY
1082
TIQSDVWSFG
1092
VLLWEIFSLG
1102
ASPYPGVKID
1112
EEFCRRLKEG
1122

TRMRAPDYTT
1132
PEMYQTMLDC
1142
WHGEPSQRPT
1152
FSELVEHLGN
1162
LLQANA
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU917
2.884
PHE918
3.539
CYS919
2.970
LYS920
3.257
PHE921
4.110
GLY922
3.478
LEU1035
3.346
CYS1045
3.386
ASP1046
2.971
PHE1047
3.395
References  Top
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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