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 T03046 Target Info
Target Name Mutated KRAS (mKRAS)
Synonyms c-Ki-ras (mutated); c-K-ras (mutated); RASK2 (mutated); Ki-Ras (mutated); KRAS2 (mutated); K-Ras 2 (mutated); GTPase KRas (mutated)
Target Type Clinical trial Target
Gene Name KRAS
UniProt ID
RASK_HUMAN
Ligand General Information  Top
Ligand Name (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one Ligand Info
Canonical SMILES C1=CC=C2C(=C1)C(=C(N2)CNCCCCCCNCC3=C(C4=CC=CC=C4N3)C5C6=C(C=CC(=C6)O)C(=O)N5)C7C8=C(C=CC(=C8)O)C(=O)N7
InChI 1S/C40H40N6O4/c47-23-13-15-25-29(19-23)37(45-39(25)49)35-27-9-3-5-11-31(27)43-33(35)21-41-17-7-1-2-8-18-42-22-34-36(28-10-4-6-12-32(28)44-34)38-30-20-24(48)14-16-26(30)40(50)46-38/h3-6,9-16,19-20,37-38,41-44,47-48H,1-2,7-8,17-18,21-22H2,(H,45,49)(H,46,50)/t37-,38-/m0/s1
InChIKey LWNXLGGZVHNJBW-UWXQCODUSA-N
PubChem Compound ID 154815691
Drug Binding Sites of Target  Top
PDB ID: 7ACA      CRYSTAL STRUCTURE OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747
Method X-ray diffraction Resolution 1.57 Å Mutation Yes [1]
PDB Sequence
MTEYKLVVVG
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
REIRKHK
Residue
Distance (Å)
MET1
3.561
THR2
4.131
GLU3
2.740
LYS5
3.682
LEU6
3.617
VAL7
3.496
GLU37
2.515
SER39
3.852
ARG41
3.802
Residue
Distance (Å)
LEU52
3.760
ASP54
2.788
ILE55
4.492
LEU56
3.632
GLN70
3.846
TYR71
3.414
THR74
3.384
GLY75
3.799
PDB ID: 7ACH      CRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [2]
PDB Sequence
MTEYKLVVVG
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
REIRKHK
Residue
Distance (Å)
LYS5
3.844
LEU6
3.804
VAL7
3.530
GLU37
2.630
SER39
3.916
ARG41
4.480
ASP54
2.774
Residue
Distance (Å)
ILE55
4.704
LEU56
3.741
MET67
4.524
GLN70
3.550
TYR71
3.448
THR74
3.014
GLY75
3.706
PDB ID: 7ACF      CRYSTAL STRUCTURE OF CRYSTAL FORM 2 OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747
Method X-ray diffraction Resolution 1.91 Å Mutation Yes [3]
PDB Sequence
GMTEYKLVVV
9
GADGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TCLLDILDTA
59
GQEEYSAMRD
69
QYMRTGEGFL
79
CVFAINNTKS
89
FEDIHHYREQ
99

IKRVKDSEDV
109
PMVLVGNKCD
119
LPSRTVDTKQ
129
AQDLARSYGI
139
PFIETSAKTR
149

QGVDDAFYTL
159
VREIRKHKE
Residue
Distance (Å)
MET1
3.856
GLU3
2.691
LYS5
3.756
LEU6
3.722
VAL7
3.520
GLU37
2.594
SER39
3.591
ARG41
3.622
LEU52
4.203
Residue
Distance (Å)
ASP54
2.803
ILE55
4.550
LEU56
3.592
MET67
3.441
GLN70
3.659
TYR71
3.544
THR74
3.494
GLY75
3.887
References  Top
REF 1 CRYSTAL STRUCTURE OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747
REF 2 CRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747
REF 3 Reply to Tran et al.: Dimeric KRAS protein-protein interaction stabilizers.. doi:10.1073/pnas.1921236117.

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