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 T57700 Target Info
Target Name Tyrosine-protein kinase Kit (KIT)
Synonyms v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog; p145 c-kit; Proto-oncogene tyrosine-protein kinase Kit; Proto-oncogene c-Kit; Piebald trait protein; PBT; Mast/stem cell growth factor receptor Kit; CD117 antigen; CD117; C-kit
Target Type Successful Target
Gene Name KIT
Biochemical Class Kinase
UniProt ID
KIT_HUMAN
Ligand General Information  Top
Ligand Name N-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea Ligand Info
Canonical SMILES CCC1=CC(=NO1)NC(=O)NC2=CC=C(C=C2)C3=CN=C(S3)NC4=CC(=NC=N4)N5C=CN(C=C5)CC
InChI 1S/C25H25N9O2S/c1-3-19-13-22(32-36-19)30-24(35)29-18-7-5-17(6-8-18)20-15-26-25(37-20)31-21-14-23(28-16-27-21)34-11-9-33(4-2)10-12-34/h5-16H,3-4H2,1-2H3,(H,26,27,28,31)(H2,29,30,32,35)
InChIKey UPVPVNFMFOJQIG-UHFFFAOYSA-N
PubChem Compound ID 140430622
Drug Binding Sites of Target  Top
PDB ID: 6ITV      Crystal structure of activated c-KIT in complex with compound
Method X-ray diffraction Resolution 1.88 Å Mutation No [1]
PDB Sequence
VIDPTQLPYD
579
HKWEFPRNRL
589
SFGKTLGAGA
599
FGKVVEATAY
609
GLIKSDAAMT
619

VAVKMLKPSA
629
HLTEREALMS
639
ELKVLSYLGN
649
HMNIVNLLGA
659
CTIGGPTLVI
669

TEYCCYGDLL
679
NFLRRKRDSE
758
DDELALDLED
768
LLSFSYQVAK
778
GMAFLASKNC
788

IHRDLAARNI
798
LLTHGRITKI
808
CDFGLARDIK
818
NDSNYVVKGN
828
ARLPVKWMAP
838

ESIFNCVYTF
848
ESDVWSYGIF
858
LWELFSLGSS
868
PYPGMPVDSK
878
FYKMIKEGFR
888

MLSPEHAPAE
898
MYDIMKTCWD
908
ADPLKRPTFK
918
QIVQLIEKQI
928
SESTNHI
Residue
Distance (Å)
LEU595
3.695
VAL603
4.041
ALA621
3.612
LYS623
3.315
GLU640
2.548
VAL643
4.633
LEU644
3.729
LEU647
4.091
ILE653
3.487
VAL654
4.035
THR670
3.222
GLU671
3.420
TYR672
3.291
Residue
Distance (Å)
CYS673
2.835
CYS674
3.865
TYR675
4.564
GLY676
3.472
ASP677
4.929
LEU783
4.255
HIS790
4.263
LEU799
3.477
ILE808
3.536
CYS809
3.358
ASP810
2.995
PHE811
3.594
PDB ID: 6ITT      Crystal structure of unactivated c-KIT in complex with compound
Method X-ray diffraction Resolution 2.10 Å Mutation No [2]
PDB Sequence
INGNNYVYID
572
PTQLPYDHKW
582
EFPRNRLSFG
592
KTLGAGAFGK
602
VVEATAYGLI
612

KSDAAMTVAV
622
KMLKPSAHLT
632
EREALMSELK
642
VLSYLGNHMN
652
IVNLLGACTI
662

GGPTLVITEY
672
CCYGDLLNFL
682
RRKRDSEDDE
761
LALDLEDLLS
771
FSYQVAKGMA
781

FLASKNCIHR
791
DLAARNILLT
801
HGRITKICDF
811
GLARDIKNDS
821
NYVVKGNARL
831

PVKWMAPESI
841
FNCVYTFESD
851
VWSYGIFLWE
861
LFSLGSSPYP
871
GMPVDSKFYK
881

MIKEGFRMLS
891
PEHAPAEMYD
901
IMKTCWDADP
911
LKRPTFKQIV
921
QLIEKQISES
931

T
Residue
Distance (Å)
LYS593
4.315
LEU595
3.615
VAL603
4.011
ALA621
3.576
LYS623
2.970
GLU640
2.647
VAL643
4.253
LEU644
3.548
LEU647
3.648
ILE653
3.497
VAL654
4.029
THR670
3.329
GLU671
3.329
Residue
Distance (Å)
TYR672
3.426
CYS673
2.876
CYS674
3.726
TYR675
4.699
GLY676
3.549
ASP677
4.988
LEU783
3.501
HIS790
4.040
LEU799
3.419
ILE808
4.385
CYS809
3.466
ASP810
3.141
PHE811
3.681
References  Top
REF 1 Crystal structure of activated c-KIT in complex with compound
REF 2 Crystal structure of unactivated c-KIT in complex with compound

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