Fluorine in PDB 9bho: Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977
Enzymatic activity of Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977
All present enzymatic activity of Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977:
3.6.5.2;
5.2.1.8;
Protein crystallography data
The structure of Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977, PDB code: 9bho
was solved by
Y.Pourfarjam,
Y.Goldgur,
A.Cuevas-Navarro,
P.Lito,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
29.79 /
1.89
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
65.292,
83.048,
127.632,
90,
90,
90
|
|
R / Rfree (%)
|
18.4 /
21.8
|
Other elements in 9bho:
The structure of Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977 also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977
(pdb code 9bho). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977, PDB code: 9bho:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 9bho
Go back to
Fluorine Binding Sites List in 9bho
Fluorine binding site 1 out
of 6 in the Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:21.6
occ:1.00
|
F1
|
A:AF3201
|
0.0
|
21.6
|
1.0
|
|
AL
|
A:AF3201
|
1.8
|
22.0
|
1.0
|
|
H
|
A:THR35
|
1.9
|
22.8
|
1.0
|
|
MG
|
A:MG202
|
2.0
|
17.3
|
1.0
|
|
HB
|
A:THR35
|
2.5
|
25.4
|
1.0
|
|
O
|
A:HOH334
|
2.7
|
18.6
|
1.0
|
|
N
|
A:THR35
|
2.8
|
18.9
|
1.0
|
|
O
|
A:HOH321
|
2.8
|
18.2
|
1.0
|
|
OG1
|
A:THR35
|
2.9
|
17.8
|
1.0
|
|
O2B
|
A:GDP203
|
2.9
|
21.2
|
1.0
|
|
O3B
|
A:GDP203
|
3.0
|
16.6
|
1.0
|
|
CB
|
A:THR35
|
3.0
|
21.1
|
1.0
|
|
O
|
A:HOH318
|
3.0
|
17.8
|
1.0
|
|
HA
|
A:PRO34
|
3.1
|
28.9
|
1.0
|
|
F2
|
A:AF3201
|
3.1
|
20.0
|
1.0
|
|
F3
|
A:AF3201
|
3.1
|
23.9
|
1.0
|
|
CA
|
A:THR35
|
3.5
|
17.2
|
1.0
|
|
PB
|
A:GDP203
|
3.6
|
18.1
|
1.0
|
|
C
|
A:PRO34
|
3.7
|
19.0
|
1.0
|
|
CA
|
A:PRO34
|
3.8
|
24.0
|
1.0
|
|
HA
|
A:ALA59
|
3.9
|
23.2
|
1.0
|
|
HZ1
|
A:LYS16
|
4.0
|
23.4
|
1.0
|
|
OG
|
A:SER17
|
4.1
|
16.8
|
1.0
|
|
HE2
|
A:LYS16
|
4.1
|
23.7
|
1.0
|
|
O
|
A:THR35
|
4.2
|
16.0
|
1.0
|
|
O
|
A:THR58
|
4.2
|
19.8
|
1.0
|
|
HA
|
A:THR35
|
4.2
|
20.7
|
1.0
|
|
HE1
|
A:TYR32
|
4.3
|
29.4
|
1.0
|
|
C
|
A:THR35
|
4.3
|
16.5
|
1.0
|
|
HB3
|
A:PRO34
|
4.4
|
31.7
|
1.0
|
|
CG2
|
A:THR35
|
4.5
|
20.7
|
1.0
|
|
H
|
A:GLY60
|
4.5
|
25.3
|
1.0
|
|
CB
|
A:PRO34
|
4.6
|
26.4
|
1.0
|
|
HB2
|
A:PRO34
|
4.6
|
31.7
|
1.0
|
|
HZ3
|
A:LYS16
|
4.6
|
23.4
|
1.0
|
|
NZ
|
A:LYS16
|
4.6
|
19.4
|
1.0
|
|
O1B
|
A:GDP203
|
4.6
|
17.9
|
1.0
|
|
HG21
|
A:THR35
|
4.6
|
24.9
|
1.0
|
|
H
|
A:GLY13
|
4.7
|
26.6
|
1.0
|
|
O
|
A:ASP33
|
4.7
|
20.2
|
1.0
|
|
O3A
|
A:GDP203
|
4.7
|
18.4
|
1.0
|
|
HE22
|
A:GLN61
|
4.7
|
26.8
|
1.0
|
|
CE
|
A:LYS16
|
4.8
|
19.7
|
1.0
|
|
O2A
|
A:GDP203
|
4.8
|
19.3
|
1.0
|
|
HB2
|
A:SER17
|
4.8
|
20.4
|
1.0
|
|
HG22
|
A:THR35
|
4.8
|
24.9
|
1.0
|
|
HG
|
A:SER12
|
4.9
|
36.6
|
1.0
|
|
CA
|
A:ALA59
|
4.9
|
19.3
|
1.0
|
|
O
|
A:PRO34
|
4.9
|
21.3
|
1.0
|
|
HA
|
A:SER12
|
4.9
|
24.9
|
1.0
|
|
HE3
|
A:LYS16
|
4.9
|
23.7
|
1.0
|
|
HB2
|
A:LYS16
|
4.9
|
18.1
|
1.0
|
|
H
|
A:SER17
|
5.0
|
17.4
|
1.0
|
|
N
|
A:PRO34
|
5.0
|
22.6
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 9bho
Go back to
Fluorine Binding Sites List in 9bho
Fluorine binding site 2 out
of 6 in the Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:20.0
occ:1.00
|
F2
|
A:AF3201
|
0.0
|
20.0
|
1.0
|
|
HZ1
|
A:LYS16
|
1.7
|
23.4
|
1.0
|
|
AL
|
A:AF3201
|
1.8
|
22.0
|
1.0
|
|
H
|
A:GLY60
|
2.0
|
25.3
|
1.0
|
|
HA
|
A:SER12
|
2.5
|
24.9
|
1.0
|
|
NZ
|
A:LYS16
|
2.6
|
19.4
|
1.0
|
|
N
|
A:GLY60
|
2.8
|
21.0
|
1.0
|
|
O
|
A:HOH334
|
2.8
|
18.6
|
1.0
|
|
O2B
|
A:GDP203
|
3.0
|
21.2
|
1.0
|
|
F3
|
A:AF3201
|
3.1
|
23.9
|
1.0
|
|
HZ3
|
A:LYS16
|
3.1
|
23.4
|
1.0
|
|
HA
|
A:ALA59
|
3.1
|
23.2
|
1.0
|
|
F1
|
A:AF3201
|
3.1
|
21.6
|
1.0
|
|
HZ2
|
A:LYS16
|
3.1
|
23.4
|
1.0
|
|
HA3
|
A:GLY60
|
3.1
|
27.0
|
1.0
|
|
HE3
|
A:LYS16
|
3.2
|
23.7
|
1.0
|
|
CE
|
A:LYS16
|
3.3
|
19.7
|
1.0
|
|
HE2
|
A:LYS16
|
3.3
|
23.7
|
1.0
|
|
CA
|
A:SER12
|
3.4
|
20.8
|
1.0
|
|
CA
|
A:GLY60
|
3.5
|
22.5
|
1.0
|
|
HG
|
A:SER12
|
3.5
|
36.6
|
1.0
|
|
H
|
A:GLY13
|
3.6
|
26.6
|
1.0
|
|
C
|
A:ALA59
|
3.7
|
18.5
|
1.0
|
|
CA
|
A:ALA59
|
3.8
|
19.3
|
1.0
|
|
HB2
|
A:SER12
|
3.9
|
27.0
|
1.0
|
|
O
|
A:THR58
|
4.0
|
19.8
|
1.0
|
|
PB
|
A:GDP203
|
4.0
|
18.1
|
1.0
|
|
OE1
|
A:GLN61
|
4.0
|
25.2
|
1.0
|
|
CB
|
A:SER12
|
4.0
|
22.5
|
1.0
|
|
N
|
A:SER12
|
4.1
|
19.1
|
1.0
|
|
HE22
|
A:GLN61
|
4.1
|
26.8
|
1.0
|
|
OG
|
A:SER12
|
4.2
|
30.4
|
1.0
|
|
O
|
A:ALA11
|
4.2
|
18.1
|
1.0
|
|
O1B
|
A:GDP203
|
4.2
|
17.9
|
1.0
|
|
HA2
|
A:GLY60
|
4.2
|
27.0
|
1.0
|
|
N
|
A:GLY13
|
4.2
|
22.1
|
1.0
|
|
O
|
A:HOH318
|
4.3
|
17.8
|
1.0
|
|
H
|
A:GLN61
|
4.3
|
26.9
|
1.0
|
|
C
|
A:SER12
|
4.4
|
21.8
|
1.0
|
|
C
|
A:ALA11
|
4.4
|
21.0
|
1.0
|
|
O3B
|
A:GDP203
|
4.4
|
16.6
|
1.0
|
|
C
|
A:GLY60
|
4.4
|
24.4
|
1.0
|
|
MG
|
A:MG202
|
4.5
|
17.3
|
1.0
|
|
O
|
A:GLY10
|
4.5
|
19.2
|
1.0
|
|
H
|
A:SER12
|
4.5
|
23.0
|
1.0
|
|
HB
|
A:THR35
|
4.5
|
25.4
|
1.0
|
|
H
|
A:THR35
|
4.5
|
22.8
|
1.0
|
|
HB1
|
A:ALA59
|
4.5
|
24.9
|
1.0
|
|
N
|
A:GLN61
|
4.6
|
22.4
|
1.0
|
|
NE2
|
A:GLN61
|
4.7
|
22.3
|
1.0
|
|
CD
|
A:GLN61
|
4.7
|
26.2
|
1.0
|
|
CD
|
A:LYS16
|
4.8
|
18.1
|
1.0
|
|
N
|
A:ALA59
|
4.8
|
17.7
|
1.0
|
|
C
|
A:THR58
|
4.8
|
20.5
|
1.0
|
|
CB
|
A:ALA59
|
4.8
|
20.8
|
1.0
|
|
O
|
A:ALA59
|
4.9
|
20.6
|
1.0
|
|
HB3
|
A:SER12
|
5.0
|
27.0
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 9bho
Go back to
Fluorine Binding Sites List in 9bho
Fluorine binding site 3 out
of 6 in the Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:23.9
occ:1.00
|
F3
|
A:AF3201
|
0.0
|
23.9
|
1.0
|
|
AL
|
A:AF3201
|
1.8
|
22.0
|
1.0
|
|
HG
|
A:SER12
|
2.0
|
36.6
|
1.0
|
|
OH
|
A:TYR32
|
2.4
|
33.1
|
1.0
|
|
HE22
|
A:GLN61
|
2.4
|
26.8
|
1.0
|
|
O
|
A:HOH334
|
2.7
|
18.6
|
1.0
|
|
OG
|
A:SER12
|
2.8
|
30.4
|
1.0
|
|
HH
|
A:TYR32
|
2.9
|
39.7
|
1.0
|
|
O2B
|
A:GDP203
|
2.9
|
21.2
|
1.0
|
|
HB3
|
A:PRO34
|
2.9
|
31.7
|
1.0
|
|
HE1
|
A:TYR32
|
3.0
|
29.4
|
1.0
|
|
F2
|
A:AF3201
|
3.1
|
20.0
|
1.0
|
|
F1
|
A:AF3201
|
3.1
|
21.6
|
1.0
|
|
NE2
|
A:GLN61
|
3.2
|
22.3
|
1.0
|
|
HA
|
A:SER12
|
3.3
|
24.9
|
1.0
|
|
H
|
A:GLY13
|
3.3
|
26.6
|
1.0
|
|
HA
|
A:PRO34
|
3.3
|
28.9
|
1.0
|
|
CZ
|
A:TYR32
|
3.4
|
30.1
|
1.0
|
|
CE1
|
A:TYR32
|
3.6
|
24.5
|
1.0
|
|
CB
|
A:PRO34
|
3.6
|
26.4
|
1.0
|
|
HE21
|
A:GLN61
|
3.7
|
26.8
|
1.0
|
|
H
|
A:THR35
|
3.7
|
22.8
|
1.0
|
|
CB
|
A:SER12
|
3.7
|
22.5
|
1.0
|
|
HB2
|
A:PRO34
|
3.8
|
31.7
|
1.0
|
|
N
|
A:GLY13
|
3.9
|
22.1
|
1.0
|
|
HB2
|
A:SER12
|
3.9
|
27.0
|
1.0
|
|
CA
|
A:SER12
|
3.9
|
20.8
|
1.0
|
|
CA
|
A:PRO34
|
3.9
|
24.0
|
1.0
|
|
CD
|
A:GLN61
|
4.1
|
26.2
|
1.0
|
|
OE1
|
A:GLN61
|
4.1
|
25.2
|
1.0
|
|
C
|
A:SER12
|
4.3
|
21.8
|
1.0
|
|
H
|
A:GLY60
|
4.3
|
25.3
|
1.0
|
|
HZ1
|
A:LYS16
|
4.4
|
23.4
|
1.0
|
|
PB
|
A:GDP203
|
4.4
|
18.1
|
1.0
|
|
N
|
A:THR35
|
4.4
|
18.9
|
1.0
|
|
HA2
|
A:GLY13
|
4.5
|
25.8
|
1.0
|
|
HB3
|
A:SER12
|
4.6
|
27.0
|
1.0
|
|
CE2
|
A:TYR32
|
4.6
|
31.2
|
1.0
|
|
C
|
A:PRO34
|
4.7
|
19.0
|
1.0
|
|
O
|
A:HOH321
|
4.8
|
18.2
|
1.0
|
|
CA
|
A:GLY13
|
4.8
|
21.4
|
1.0
|
|
MG
|
A:MG202
|
4.9
|
17.3
|
1.0
|
|
CD1
|
A:TYR32
|
4.9
|
21.7
|
1.0
|
|
O3B
|
A:GDP203
|
4.9
|
16.6
|
1.0
|
|
HE2
|
A:TYR32
|
4.9
|
37.5
|
1.0
|
|
H10
|
B:ZNI201
|
4.9
|
24.4
|
1.0
|
|
CG
|
A:PRO34
|
5.0
|
25.9
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 9bho
Go back to
Fluorine Binding Sites List in 9bho
Fluorine binding site 4 out
of 6 in the Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F201
b:29.2
occ:1.00
|
F1
|
C:AF3201
|
0.0
|
29.2
|
1.0
|
|
AL
|
C:AF3201
|
1.8
|
29.1
|
1.0
|
|
MG
|
C:MG202
|
2.0
|
31.9
|
1.0
|
|
H
|
C:THR35
|
2.2
|
36.7
|
1.0
|
|
O3B
|
C:GDP203
|
2.5
|
33.0
|
1.0
|
|
O
|
C:HOH341
|
2.6
|
28.5
|
1.0
|
|
HB
|
C:THR35
|
2.7
|
32.5
|
1.0
|
|
O1B
|
C:GDP203
|
2.8
|
27.6
|
1.0
|
|
O
|
C:HOH334
|
2.9
|
30.3
|
1.0
|
|
N
|
C:THR35
|
3.0
|
30.5
|
1.0
|
|
O
|
C:HOH322
|
3.0
|
28.8
|
1.0
|
|
F2
|
C:AF3201
|
3.1
|
32.0
|
1.0
|
|
F3
|
C:AF3201
|
3.1
|
33.3
|
1.0
|
|
HA
|
C:PRO34
|
3.1
|
38.0
|
1.0
|
|
PB
|
C:GDP203
|
3.2
|
37.0
|
1.0
|
|
OG1
|
C:THR35
|
3.3
|
26.1
|
1.0
|
|
CB
|
C:THR35
|
3.3
|
27.0
|
1.0
|
|
CA
|
C:THR35
|
3.7
|
27.4
|
1.0
|
|
HA
|
C:ALA59
|
3.9
|
33.7
|
1.0
|
|
HZ1
|
C:LYS16
|
3.9
|
41.5
|
1.0
|
|
CA
|
C:PRO34
|
3.9
|
31.6
|
1.0
|
|
C
|
C:PRO34
|
3.9
|
30.3
|
1.0
|
|
HE1
|
C:TYR32
|
4.0
|
49.1
|
1.0
|
|
OG
|
C:SER17
|
4.1
|
29.4
|
1.0
|
|
HE2
|
C:LYS16
|
4.1
|
32.6
|
1.0
|
|
O
|
C:THR58
|
4.3
|
27.5
|
1.0
|
|
O2B
|
C:GDP203
|
4.3
|
29.0
|
1.0
|
|
HB3
|
C:PRO34
|
4.3
|
43.0
|
1.0
|
|
HZ3
|
C:LYS16
|
4.3
|
41.5
|
1.0
|
|
O
|
C:THR35
|
4.3
|
25.4
|
1.0
|
|
H
|
C:GLY13
|
4.3
|
45.1
|
1.0
|
|
H
|
C:GLY60
|
4.4
|
35.4
|
1.0
|
|
NZ
|
C:LYS16
|
4.4
|
34.5
|
1.0
|
|
O3A
|
C:GDP203
|
4.5
|
33.3
|
1.0
|
|
HA
|
C:THR35
|
4.5
|
32.9
|
1.0
|
|
C
|
C:THR35
|
4.5
|
20.6
|
1.0
|
|
CB
|
C:PRO34
|
4.6
|
35.8
|
1.0
|
|
O2A
|
C:GDP203
|
4.7
|
30.4
|
1.0
|
|
HE22
|
C:GLN61
|
4.7
|
41.5
|
1.0
|
|
CG2
|
C:THR35
|
4.7
|
28.4
|
1.0
|
|
HB2
|
C:PRO34
|
4.7
|
43.0
|
1.0
|
|
CE
|
C:LYS16
|
4.8
|
27.1
|
1.0
|
|
HG
|
C:SER12
|
4.8
|
46.2
|
1.0
|
|
HA
|
C:SER12
|
4.8
|
40.4
|
1.0
|
|
HB2
|
C:LYS16
|
4.8
|
32.3
|
1.0
|
|
CA
|
C:ALA59
|
4.8
|
28.1
|
1.0
|
|
H
|
C:SER17
|
4.9
|
32.7
|
1.0
|
|
HG21
|
C:THR35
|
4.9
|
34.1
|
1.0
|
|
O
|
C:ASP33
|
4.9
|
31.4
|
1.0
|
|
CE1
|
C:TYR32
|
4.9
|
40.9
|
1.0
|
|
HB2
|
C:SER17
|
4.9
|
38.9
|
1.0
|
|
HE3
|
C:LYS16
|
5.0
|
32.6
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 9bho
Go back to
Fluorine Binding Sites List in 9bho
Fluorine binding site 5 out
of 6 in the Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F201
b:32.0
occ:1.00
|
F2
|
C:AF3201
|
0.0
|
32.0
|
1.0
|
|
HZ1
|
C:LYS16
|
1.8
|
41.5
|
1.0
|
|
H
|
C:GLY60
|
1.8
|
35.4
|
1.0
|
|
AL
|
C:AF3201
|
1.8
|
29.1
|
1.0
|
|
HA
|
C:SER12
|
2.5
|
40.4
|
1.0
|
|
N
|
C:GLY60
|
2.6
|
29.5
|
1.0
|
|
NZ
|
C:LYS16
|
2.6
|
34.5
|
1.0
|
|
HA
|
C:ALA59
|
2.8
|
33.7
|
1.0
|
|
O
|
C:HOH341
|
2.9
|
28.5
|
1.0
|
|
F3
|
C:AF3201
|
3.0
|
33.3
|
1.0
|
|
O3B
|
C:GDP203
|
3.1
|
33.0
|
1.0
|
|
HA3
|
C:GLY60
|
3.1
|
42.2
|
1.0
|
|
HZ3
|
C:LYS16
|
3.1
|
41.5
|
1.0
|
|
F1
|
C:AF3201
|
3.1
|
29.2
|
1.0
|
|
HZ2
|
C:LYS16
|
3.1
|
41.5
|
1.0
|
|
HE3
|
C:LYS16
|
3.1
|
32.6
|
1.0
|
|
CE
|
C:LYS16
|
3.3
|
27.1
|
1.0
|
|
HE2
|
C:LYS16
|
3.3
|
32.6
|
1.0
|
|
CA
|
C:GLY60
|
3.3
|
35.1
|
1.0
|
|
CA
|
C:SER12
|
3.4
|
33.6
|
1.0
|
|
C
|
C:ALA59
|
3.5
|
28.7
|
1.0
|
|
HB2
|
C:SER12
|
3.5
|
42.4
|
1.0
|
|
H
|
C:GLY13
|
3.5
|
45.1
|
1.0
|
|
CA
|
C:ALA59
|
3.6
|
28.1
|
1.0
|
|
HG
|
C:SER12
|
3.7
|
46.2
|
1.0
|
|
CB
|
C:SER12
|
3.9
|
35.3
|
1.0
|
|
O
|
C:THR58
|
4.0
|
27.5
|
1.0
|
|
OE1
|
C:GLN61
|
4.0
|
34.3
|
1.0
|
|
PB
|
C:GDP203
|
4.0
|
37.0
|
1.0
|
|
O2B
|
C:GDP203
|
4.0
|
29.0
|
1.0
|
|
HA2
|
C:GLY60
|
4.1
|
42.2
|
1.0
|
|
N
|
C:SER12
|
4.1
|
35.6
|
1.0
|
|
N
|
C:GLY13
|
4.2
|
37.6
|
1.0
|
|
H
|
C:GLN61
|
4.2
|
39.6
|
1.0
|
|
C
|
C:GLY60
|
4.2
|
37.3
|
1.0
|
|
O
|
C:HOH322
|
4.2
|
28.8
|
1.0
|
|
O
|
C:ALA11
|
4.3
|
36.1
|
1.0
|
|
OG
|
C:SER12
|
4.3
|
38.5
|
1.0
|
|
HE22
|
C:GLN61
|
4.3
|
41.5
|
1.0
|
|
HB1
|
C:ALA59
|
4.3
|
34.9
|
1.0
|
|
C
|
C:SER12
|
4.4
|
36.6
|
1.0
|
|
O1B
|
C:GDP203
|
4.4
|
27.6
|
1.0
|
|
O
|
C:GLY10
|
4.4
|
34.8
|
1.0
|
|
C
|
C:ALA11
|
4.4
|
34.4
|
1.0
|
|
N
|
C:GLN61
|
4.5
|
32.9
|
1.0
|
|
MG
|
C:MG202
|
4.5
|
31.9
|
1.0
|
|
CB
|
C:ALA59
|
4.5
|
29.1
|
1.0
|
|
HB
|
C:THR35
|
4.6
|
32.5
|
1.0
|
|
N
|
C:ALA59
|
4.6
|
25.9
|
1.0
|
|
H
|
C:SER12
|
4.6
|
42.8
|
1.0
|
|
O
|
C:ALA59
|
4.6
|
31.3
|
1.0
|
|
H
|
C:THR35
|
4.7
|
36.7
|
1.0
|
|
C
|
C:THR58
|
4.7
|
27.0
|
1.0
|
|
CD
|
C:GLN61
|
4.7
|
37.4
|
1.0
|
|
CD
|
C:LYS16
|
4.7
|
31.3
|
1.0
|
|
NE2
|
C:GLN61
|
4.8
|
34.6
|
1.0
|
|
HB3
|
C:SER12
|
4.8
|
42.4
|
1.0
|
|
HB2
|
C:ALA59
|
4.9
|
34.9
|
1.0
|
|
HB2
|
C:LYS16
|
4.9
|
32.3
|
1.0
|
|
HD3
|
C:LYS16
|
5.0
|
37.6
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 9bho
Go back to
Fluorine Binding Sites List in 9bho
Fluorine binding site 6 out
of 6 in the Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F201
b:33.3
occ:1.00
|
F3
|
C:AF3201
|
0.0
|
33.3
|
1.0
|
|
HG
|
C:SER12
|
1.8
|
46.2
|
1.0
|
|
AL
|
C:AF3201
|
1.8
|
29.1
|
1.0
|
|
HE22
|
C:GLN61
|
2.4
|
41.5
|
1.0
|
|
OG
|
C:SER12
|
2.6
|
38.5
|
1.0
|
|
OH
|
C:TYR32
|
2.8
|
43.5
|
1.0
|
|
O3B
|
C:GDP203
|
2.8
|
33.0
|
1.0
|
|
O
|
C:HOH341
|
2.8
|
28.5
|
1.0
|
|
F2
|
C:AF3201
|
3.0
|
32.0
|
1.0
|
|
H
|
C:GLY13
|
3.1
|
45.1
|
1.0
|
|
F1
|
C:AF3201
|
3.1
|
29.2
|
1.0
|
|
NE2
|
C:GLN61
|
3.2
|
34.6
|
1.0
|
|
HB3
|
C:PRO34
|
3.2
|
43.0
|
1.0
|
|
HA
|
C:SER12
|
3.2
|
40.4
|
1.0
|
|
HE1
|
C:TYR32
|
3.2
|
49.1
|
1.0
|
|
HH
|
C:TYR32
|
3.3
|
52.3
|
1.0
|
|
HB2
|
C:SER12
|
3.3
|
42.4
|
1.0
|
|
CB
|
C:SER12
|
3.4
|
35.3
|
1.0
|
|
N
|
C:GLY13
|
3.6
|
37.6
|
1.0
|
|
HE21
|
C:GLN61
|
3.6
|
41.5
|
1.0
|
|
CA
|
C:SER12
|
3.7
|
33.6
|
1.0
|
|
CZ
|
C:TYR32
|
3.7
|
45.5
|
1.0
|
|
HA
|
C:PRO34
|
3.8
|
38.0
|
1.0
|
|
CE1
|
C:TYR32
|
3.8
|
40.9
|
1.0
|
|
CD
|
C:GLN61
|
4.0
|
37.4
|
1.0
|
|
H
|
C:THR35
|
4.0
|
36.7
|
1.0
|
|
OE1
|
C:GLN61
|
4.0
|
34.3
|
1.0
|
|
CB
|
C:PRO34
|
4.0
|
35.8
|
1.0
|
|
C
|
C:SER12
|
4.1
|
36.6
|
1.0
|
|
H
|
C:GLY60
|
4.1
|
35.4
|
1.0
|
|
HB2
|
C:PRO34
|
4.2
|
43.0
|
1.0
|
|
HZ1
|
C:LYS16
|
4.2
|
41.5
|
1.0
|
|
HB3
|
C:SER12
|
4.3
|
42.4
|
1.0
|
|
PB
|
C:GDP203
|
4.3
|
37.0
|
1.0
|
|
HA2
|
C:GLY13
|
4.3
|
46.4
|
1.0
|
|
CA
|
C:PRO34
|
4.4
|
31.6
|
1.0
|
|
CA
|
C:GLY13
|
4.5
|
38.7
|
1.0
|
|
N
|
C:THR35
|
4.7
|
30.5
|
1.0
|
|
HA3
|
C:GLY13
|
4.9
|
46.4
|
1.0
|
|
H10
|
D:ZNI201
|
4.9
|
38.6
|
1.0
|
|
O1B
|
C:GDP203
|
4.9
|
27.6
|
1.0
|
|
HA
|
C:ALA59
|
5.0
|
33.7
|
1.0
|
|
N
|
C:GLY60
|
5.0
|
29.5
|
1.0
|
|
Reference:
Y.Pourfarjam,
Y.Goldgur,
A.Cuevas-Navarro,
P.Lito.
Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977 To Be Published.
Page generated: Wed Jul 16 10:30:36 2025
|
