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 T48598 Target Info
Target Name GTPase KRas (KRAS)
Synonyms c-Ki-ras; c-K-ras; RASK2; Ki-Ras; KRAS2; K-Ras 2
Target Type Clinical trial Target
Gene Name KRAS
Biochemical Class Small GTPase
UniProt ID
RASK_HUMAN
Ligand General Information  Top
Ligand Name [(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine Ligand Info
Canonical SMILES C1C(OC2=C(O1)C=C(C=C2)Cl)CN
InChI 1S/C9H10ClNO2/c10-6-1-2-8-9(3-6)12-5-7(4-11)13-8/h1-3,7H,4-5,11H2/t7-/m1/s1
InChIKey OGSHRCYGTQQEAO-SSDOTTSWSA-N
PubChem Compound ID 73424803
Drug Binding Sites of Target  Top
PDB ID: 5OCG      Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method.
Method X-ray diffraction Resolution 1.48 Å Mutation Yes [1]
PDB Sequence
STEYKLVVVG
10
ADGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

CLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLC
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKCDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

GVDDAFYTLV
160
REIRKHKEKM
170
SK
Residue
Distance (Å)
LYS5
3.734
LEU6
3.515
VAL7
4.017
GLU37
2.497
SER39
4.513
ASP54
3.276
Residue
Distance (Å)
ILE55
4.392
LEU56
3.600
GLN70
3.847
TYR71
3.440
THR74
3.517
GLY75
4.681
PDB ID: 5OCT      Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method.
Method X-ray diffraction Resolution 2.07 Å Mutation Yes [1]
PDB Sequence
YFQGMTEYKL
6
VVVGAGGVGK
16
SALTIQLIQN
26
HFVDEYDPTI
36
EDSYRKQVVI
46

DGETLLDILD
57
TAGHEEYSAM
67
RDQYMRTGEG
77
FLCVFAINNT
87
KSFEDIHHYR
97

EQIKRVKDSE
107
DVPMVLVGNK
117
CDLPSRTVDT
127
KQAQDLARSY
137
GIPFIETSAK
147

TRQGVDDAFY
157
TLVREIRKHK
167
E
Residue
Distance (Å)
HIS61
3.489
LYS88
4.140
ASP92
3.834
Residue
Distance (Å)
HIS95
3.492
TYR96
3.638
GLN99
3.089
References  Top
REF 1 Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment. Nat Commun. 2018 Aug 9;9(1):3169.

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