Chlorine in PDB 9j2x: Human Cgas Catalytic Domain Bound with Ru.521
Enzymatic activity of Human Cgas Catalytic Domain Bound with Ru.521
All present enzymatic activity of Human Cgas Catalytic Domain Bound with Ru.521:
2.7.7.86;
Protein crystallography data
The structure of Human Cgas Catalytic Domain Bound with Ru.521, PDB code: 9j2x
was solved by
W.F.Zhao,
M.J.Li,
Y.C.Xu,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
43.44 /
2.29
|
Space group
|
C 1 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
222.646,
48.391,
86.884,
90,
112.58,
90
|
R / Rfree (%)
|
25.4 /
27.1
|
Other elements in 9j2x:
The structure of Human Cgas Catalytic Domain Bound with Ru.521 also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Human Cgas Catalytic Domain Bound with Ru.521
(pdb code 9j2x). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the
Human Cgas Catalytic Domain Bound with Ru.521, PDB code: 9j2x:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Chlorine binding site 1 out
of 8 in 9j2x
Go back to
Chlorine Binding Sites List in 9j2x
Chlorine binding site 1 out
of 8 in the Human Cgas Catalytic Domain Bound with Ru.521
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Human Cgas Catalytic Domain Bound with Ru.521 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl601
b:27.1
occ:0.50
|
CLD
|
A:AEV601
|
0.0
|
27.1
|
0.5
|
CAR
|
A:AEV601
|
1.8
|
27.3
|
0.5
|
CAI
|
A:AEV601
|
2.7
|
28.9
|
0.5
|
CAT
|
A:AEV601
|
2.8
|
26.1
|
0.5
|
CLE
|
A:AEV601
|
3.3
|
24.3
|
0.5
|
CE
|
A:LYS421
|
3.5
|
25.6
|
1.0
|
CD
|
A:LYS421
|
3.7
|
24.6
|
1.0
|
CA
|
A:GLU418
|
3.8
|
26.2
|
1.0
|
CB
|
A:LYS421
|
3.8
|
25.4
|
1.0
|
CG
|
A:GLU418
|
3.9
|
30.3
|
1.0
|
CD
|
A:LYS219
|
3.9
|
31.7
|
1.0
|
CAK
|
A:AEV601
|
4.0
|
29.5
|
0.5
|
CB
|
A:GLU418
|
4.1
|
25.7
|
1.0
|
CAZ
|
A:AEV601
|
4.1
|
26.6
|
0.5
|
O
|
A:GLU418
|
4.3
|
28.2
|
1.0
|
CG
|
A:LYS421
|
4.3
|
26.5
|
1.0
|
CG
|
A:LYS219
|
4.4
|
44.0
|
1.0
|
C
|
A:GLU418
|
4.5
|
25.9
|
1.0
|
CAY
|
A:AEV601
|
4.5
|
28.3
|
0.5
|
N
|
A:GLU418
|
4.7
|
23.3
|
1.0
|
NZ
|
A:LYS421
|
5.0
|
25.6
|
1.0
|
O
|
A:LEU417
|
5.0
|
24.9
|
1.0
|
|
Chlorine binding site 2 out
of 8 in 9j2x
Go back to
Chlorine Binding Sites List in 9j2x
Chlorine binding site 2 out
of 8 in the Human Cgas Catalytic Domain Bound with Ru.521
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Human Cgas Catalytic Domain Bound with Ru.521 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl601
b:24.3
occ:0.50
|
CLE
|
A:AEV601
|
0.0
|
24.3
|
0.5
|
CAT
|
A:AEV601
|
1.8
|
26.1
|
0.5
|
CAZ
|
A:AEV601
|
2.7
|
26.6
|
0.5
|
CAR
|
A:AEV601
|
2.8
|
27.3
|
0.5
|
NAN
|
A:AEV601
|
3.2
|
26.0
|
0.5
|
CLD
|
A:AEV601
|
3.3
|
27.1
|
0.5
|
CG
|
A:GLU418
|
3.5
|
30.3
|
1.0
|
N
|
A:SER435
|
3.7
|
23.0
|
1.0
|
CAY
|
A:AEV601
|
4.0
|
28.3
|
0.5
|
CB
|
A:SER435
|
4.1
|
23.1
|
1.0
|
CAI
|
A:AEV601
|
4.1
|
28.9
|
0.5
|
CA
|
A:SER435
|
4.2
|
26.2
|
1.0
|
CD
|
A:LYS421
|
4.2
|
24.6
|
1.0
|
CD2
|
A:LEU417
|
4.2
|
23.7
|
1.0
|
C
|
A:SER434
|
4.3
|
22.5
|
1.0
|
OE2
|
A:GLU418
|
4.4
|
37.5
|
1.0
|
CD
|
A:GLU418
|
4.4
|
40.6
|
1.0
|
CG
|
A:LEU417
|
4.5
|
29.0
|
1.0
|
CA
|
A:SER434
|
4.5
|
23.6
|
1.0
|
CA
|
A:GLU418
|
4.5
|
26.2
|
1.0
|
CAV
|
A:AEV601
|
4.5
|
27.2
|
0.5
|
CB
|
A:GLU418
|
4.5
|
25.7
|
1.0
|
CAK
|
A:AEV601
|
4.6
|
29.5
|
0.5
|
CG
|
A:LYS219
|
4.6
|
44.0
|
1.0
|
CE
|
A:LYS421
|
4.6
|
25.6
|
1.0
|
N
|
A:GLU418
|
4.6
|
23.3
|
1.0
|
OG
|
A:SER435
|
4.9
|
25.4
|
1.0
|
NAL
|
A:AEV601
|
4.9
|
28.7
|
0.5
|
CB
|
A:LEU417
|
4.9
|
21.9
|
1.0
|
|
Chlorine binding site 3 out
of 8 in 9j2x
Go back to
Chlorine Binding Sites List in 9j2x
Chlorine binding site 3 out
of 8 in the Human Cgas Catalytic Domain Bound with Ru.521
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Human Cgas Catalytic Domain Bound with Ru.521 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl602
b:36.4
occ:0.50
|
CL24
|
A:LLS602
|
0.0
|
36.4
|
0.5
|
C23
|
A:LLS602
|
1.8
|
30.1
|
0.5
|
CD1
|
A:ILE485
|
2.5
|
46.8
|
1.0
|
C25
|
A:LLS602
|
2.7
|
29.8
|
0.5
|
C22
|
A:LLS602
|
2.8
|
29.8
|
0.5
|
CL26
|
A:LLS602
|
3.1
|
46.1
|
0.5
|
ND2
|
A:ASN482
|
3.5
|
25.9
|
1.0
|
CB
|
A:ALA247
|
3.7
|
40.5
|
1.0
|
CG
|
A:ASN482
|
3.9
|
29.1
|
1.0
|
OD1
|
A:ASN482
|
3.9
|
28.7
|
1.0
|
CG1
|
A:ILE485
|
4.0
|
41.1
|
1.0
|
C27
|
A:LLS602
|
4.0
|
29.3
|
0.5
|
C21
|
A:LLS602
|
4.1
|
29.2
|
0.5
|
O
|
A:LEU377
|
4.1
|
38.5
|
1.0
|
CB
|
A:LEU377
|
4.4
|
37.9
|
1.0
|
CA
|
A:ALA247
|
4.5
|
48.8
|
1.0
|
CB
|
A:ILE485
|
4.5
|
36.6
|
1.0
|
OH
|
A:TYR436
|
4.6
|
25.9
|
1.0
|
C20
|
A:LLS602
|
4.6
|
29.0
|
0.5
|
C
|
A:LEU377
|
4.8
|
38.2
|
1.0
|
CB
|
A:ASN482
|
4.9
|
28.1
|
1.0
|
CG
|
A:ARG376
|
5.0
|
40.0
|
1.0
|
CE2
|
A:PHE379
|
5.0
|
32.5
|
1.0
|
|
Chlorine binding site 4 out
of 8 in 9j2x
Go back to
Chlorine Binding Sites List in 9j2x
Chlorine binding site 4 out
of 8 in the Human Cgas Catalytic Domain Bound with Ru.521
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Human Cgas Catalytic Domain Bound with Ru.521 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl602
b:46.1
occ:0.50
|
CL26
|
A:LLS602
|
0.0
|
46.1
|
0.5
|
C25
|
A:LLS602
|
1.8
|
29.8
|
0.5
|
O
|
A:LEU377
|
2.7
|
38.5
|
1.0
|
C23
|
A:LLS602
|
2.7
|
30.1
|
0.5
|
C27
|
A:LLS602
|
2.7
|
29.3
|
0.5
|
CL24
|
A:LLS602
|
3.1
|
36.4
|
0.5
|
N28
|
A:LLS602
|
3.2
|
29.2
|
0.5
|
O
|
A:HOH714
|
3.3
|
37.5
|
1.0
|
O
|
A:HOH705
|
3.4
|
36.5
|
1.0
|
C
|
A:LEU377
|
3.5
|
38.2
|
1.0
|
OH
|
A:TYR436
|
3.5
|
25.9
|
1.0
|
CA
|
A:SER378
|
3.6
|
37.3
|
1.0
|
N
|
A:PHE379
|
3.9
|
34.4
|
1.0
|
N
|
A:SER378
|
3.9
|
40.0
|
1.0
|
CD2
|
A:PHE379
|
4.0
|
30.8
|
1.0
|
C20
|
A:LLS602
|
4.0
|
29.0
|
0.5
|
C22
|
A:LLS602
|
4.0
|
29.8
|
0.5
|
C
|
A:SER378
|
4.2
|
35.8
|
1.0
|
CZ
|
A:TYR436
|
4.5
|
28.4
|
1.0
|
C18
|
A:LLS602
|
4.5
|
28.9
|
0.5
|
C21
|
A:LLS602
|
4.5
|
29.2
|
0.5
|
CB
|
A:LEU377
|
4.6
|
37.9
|
1.0
|
ND2
|
A:ASN482
|
4.6
|
25.9
|
1.0
|
CE2
|
A:PHE379
|
4.6
|
32.5
|
1.0
|
CA
|
A:LEU377
|
4.6
|
43.3
|
1.0
|
CB
|
A:SER378
|
4.7
|
36.0
|
1.0
|
CD1
|
A:ILE485
|
4.8
|
46.8
|
1.0
|
CG
|
A:PHE379
|
4.8
|
31.3
|
1.0
|
CB
|
A:PHE379
|
4.8
|
39.4
|
1.0
|
NE
|
A:ARG376
|
4.8
|
42.4
|
1.0
|
N19
|
A:LLS602
|
4.9
|
28.7
|
0.5
|
CE1
|
A:TYR436
|
4.9
|
25.1
|
1.0
|
CA
|
A:PHE379
|
4.9
|
36.9
|
1.0
|
|
Chlorine binding site 5 out
of 8 in 9j2x
Go back to
Chlorine Binding Sites List in 9j2x
Chlorine binding site 5 out
of 8 in the Human Cgas Catalytic Domain Bound with Ru.521
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Human Cgas Catalytic Domain Bound with Ru.521 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl601
b:51.4
occ:0.50
|
CL24
|
B:LLS601
|
0.0
|
51.4
|
0.5
|
C23
|
B:LLS601
|
1.8
|
43.1
|
0.5
|
C25
|
B:LLS601
|
2.7
|
42.8
|
0.5
|
C22
|
B:LLS601
|
2.8
|
43.2
|
0.5
|
CD1
|
B:ILE485
|
2.9
|
63.2
|
1.0
|
CL26
|
B:LLS601
|
3.1
|
47.3
|
0.5
|
CB
|
B:ALA247
|
3.5
|
62.1
|
1.0
|
ND2
|
B:ASN482
|
3.5
|
38.4
|
1.0
|
CG1
|
B:ILE485
|
3.8
|
45.7
|
1.0
|
CG
|
B:ASN482
|
3.8
|
43.5
|
1.0
|
OD1
|
B:ASN482
|
3.9
|
37.5
|
1.0
|
C27
|
B:LLS601
|
4.0
|
42.7
|
0.5
|
C21
|
B:LLS601
|
4.1
|
43.1
|
0.5
|
CB
|
B:ILE485
|
4.3
|
45.6
|
1.0
|
CA
|
B:ALA247
|
4.3
|
64.2
|
1.0
|
C20
|
B:LLS601
|
4.6
|
42.9
|
0.5
|
CB
|
B:ASN482
|
4.6
|
43.9
|
1.0
|
O
|
B:LEU377
|
4.7
|
48.7
|
1.0
|
CB
|
B:LEU377
|
4.8
|
50.6
|
1.0
|
OH
|
B:TYR436
|
4.9
|
39.0
|
1.0
|
|
Chlorine binding site 6 out
of 8 in 9j2x
Go back to
Chlorine Binding Sites List in 9j2x
Chlorine binding site 6 out
of 8 in the Human Cgas Catalytic Domain Bound with Ru.521
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Human Cgas Catalytic Domain Bound with Ru.521 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl601
b:47.3
occ:0.50
|
CL26
|
B:LLS601
|
0.0
|
47.3
|
0.5
|
C25
|
B:LLS601
|
1.8
|
42.8
|
0.5
|
C23
|
B:LLS601
|
2.7
|
43.1
|
0.5
|
O
|
B:LEU377
|
2.7
|
48.7
|
1.0
|
C27
|
B:LLS601
|
2.8
|
42.7
|
0.5
|
CL24
|
B:LLS601
|
3.1
|
51.4
|
0.5
|
N28
|
B:LLS601
|
3.3
|
42.7
|
0.5
|
C
|
B:LEU377
|
3.5
|
54.6
|
1.0
|
OH
|
B:TYR436
|
3.7
|
39.0
|
1.0
|
O
|
B:HOH704
|
3.8
|
43.2
|
1.0
|
CD2
|
B:PHE379
|
3.9
|
40.4
|
1.0
|
CA
|
B:SER378
|
4.0
|
52.4
|
1.0
|
C20
|
B:LLS601
|
4.0
|
42.9
|
0.5
|
C22
|
B:LLS601
|
4.0
|
43.2
|
0.5
|
N
|
B:SER378
|
4.0
|
49.2
|
1.0
|
CB
|
B:LEU377
|
4.2
|
50.6
|
1.0
|
N
|
B:PHE379
|
4.4
|
42.8
|
1.0
|
CE2
|
B:PHE379
|
4.4
|
43.3
|
1.0
|
CA
|
B:LEU377
|
4.4
|
57.0
|
1.0
|
ND2
|
B:ASN482
|
4.4
|
38.4
|
1.0
|
C21
|
B:LLS601
|
4.6
|
43.1
|
0.5
|
C18
|
B:LLS601
|
4.6
|
42.9
|
0.5
|
C
|
B:SER378
|
4.7
|
48.4
|
1.0
|
OD1
|
B:ASN482
|
4.7
|
37.5
|
1.0
|
CZ
|
B:TYR436
|
4.7
|
35.7
|
1.0
|
N19
|
B:LLS601
|
4.9
|
43.0
|
0.5
|
CG
|
B:ASN482
|
5.0
|
43.5
|
1.0
|
CG
|
B:PHE379
|
5.0
|
40.9
|
1.0
|
N
|
B:LEU377
|
5.0
|
54.9
|
1.0
|
|
Chlorine binding site 7 out
of 8 in 9j2x
Go back to
Chlorine Binding Sites List in 9j2x
Chlorine binding site 7 out
of 8 in the Human Cgas Catalytic Domain Bound with Ru.521
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Human Cgas Catalytic Domain Bound with Ru.521 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl602
b:42.2
occ:0.50
|
CLD
|
B:AEV602
|
0.0
|
42.2
|
0.5
|
CAR
|
B:AEV602
|
1.8
|
43.1
|
0.5
|
CAT
|
B:AEV602
|
2.7
|
41.1
|
0.5
|
CAI
|
B:AEV602
|
2.8
|
46.0
|
0.5
|
CLE
|
B:AEV602
|
3.1
|
37.8
|
0.5
|
CD
|
B:LYS421
|
3.6
|
41.9
|
1.0
|
CE
|
B:LYS421
|
3.6
|
47.3
|
1.0
|
CB
|
B:LYS421
|
3.8
|
40.5
|
1.0
|
CA
|
B:GLU418
|
3.8
|
37.9
|
1.0
|
CD
|
B:LYS219
|
3.9
|
49.1
|
1.0
|
CG
|
B:GLU418
|
3.9
|
41.6
|
1.0
|
CAK
|
B:AEV602
|
4.0
|
47.0
|
0.5
|
CAZ
|
B:AEV602
|
4.1
|
42.0
|
0.5
|
CB
|
B:GLU418
|
4.1
|
37.5
|
1.0
|
O
|
B:GLU418
|
4.3
|
40.2
|
1.0
|
CG
|
B:LYS421
|
4.3
|
37.9
|
1.0
|
CG
|
B:LYS219
|
4.4
|
57.5
|
1.0
|
CAY
|
B:AEV602
|
4.6
|
44.9
|
0.5
|
C
|
B:GLU418
|
4.6
|
40.4
|
1.0
|
N
|
B:GLU418
|
4.8
|
35.8
|
1.0
|
|
Chlorine binding site 8 out
of 8 in 9j2x
Go back to
Chlorine Binding Sites List in 9j2x
Chlorine binding site 8 out
of 8 in the Human Cgas Catalytic Domain Bound with Ru.521
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Human Cgas Catalytic Domain Bound with Ru.521 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl602
b:37.8
occ:0.50
|
CLE
|
B:AEV602
|
0.0
|
37.8
|
0.5
|
CAT
|
B:AEV602
|
1.8
|
41.1
|
0.5
|
CAR
|
B:AEV602
|
2.7
|
43.1
|
0.5
|
CAZ
|
B:AEV602
|
2.8
|
42.0
|
0.5
|
CLD
|
B:AEV602
|
3.1
|
42.2
|
0.5
|
NAN
|
B:AEV602
|
3.2
|
40.7
|
0.5
|
CG
|
B:GLU418
|
3.3
|
41.6
|
1.0
|
N
|
B:SER435
|
3.9
|
35.1
|
1.0
|
CAY
|
B:AEV602
|
4.0
|
44.9
|
0.5
|
CAI
|
B:AEV602
|
4.0
|
46.0
|
0.5
|
CD
|
B:LYS421
|
4.1
|
41.9
|
1.0
|
CB
|
B:SER435
|
4.2
|
34.6
|
1.0
|
CD
|
B:GLU418
|
4.3
|
53.5
|
1.0
|
CD2
|
B:LEU417
|
4.3
|
35.7
|
1.0
|
CA
|
B:GLU418
|
4.3
|
37.9
|
1.0
|
OE2
|
B:GLU418
|
4.3
|
52.7
|
1.0
|
CA
|
B:SER435
|
4.4
|
35.9
|
1.0
|
CB
|
B:GLU418
|
4.4
|
37.5
|
1.0
|
CG
|
B:LYS219
|
4.4
|
57.5
|
1.0
|
C
|
B:SER434
|
4.5
|
34.5
|
1.0
|
N
|
B:GLU418
|
4.5
|
35.8
|
1.0
|
CG
|
B:LEU417
|
4.5
|
42.9
|
1.0
|
CAV
|
B:AEV602
|
4.5
|
42.7
|
0.5
|
CAK
|
B:AEV602
|
4.5
|
47.0
|
0.5
|
CE
|
B:LYS421
|
4.6
|
47.3
|
1.0
|
CA
|
B:SER434
|
4.7
|
36.7
|
1.0
|
NAL
|
B:AEV602
|
4.9
|
45.3
|
0.5
|
CD
|
B:LYS219
|
4.9
|
49.1
|
1.0
|
CB
|
B:LEU417
|
5.0
|
35.7
|
1.0
|
|
Reference:
W.F.Zhao,
Y.C.Xu.
Discovery of Novel Cgas Inhibitors To Be Published.
Page generated: Sun Jul 13 17:05:22 2025
|