Cadmium in PDB 3ggf: Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin
Enzymatic activity of Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin
All present enzymatic activity of Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin:
2.7.11.1;
Protein crystallography data
The structure of Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin, PDB code: 3ggf
was solved by
A.Chaikuad,
P.Rellos,
S.Eidarus,
S.Das,
A.C.W.Pike,
R.Sethi,
O.Fedorov,
P.Savitsky,
A.K.Roos,
P.Filippakopoulos,
C.H.Arrowsmith,
A.M.Edwards,
J.Weigelt,
C.Bountra,
F.Von Delft,
S.Knapp,
Structural Genomicsconsortium (Sgc),
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
46.78 /
2.35
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
65.920,
91.250,
108.970,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
21.9 /
27.7
|
Cadmium Binding Sites:
The binding sites of Cadmium atom in the Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin
(pdb code 3ggf). This binding sites where shown within
5.0 Angstroms radius around Cadmium atom.
In total 7 binding sites of Cadmium where determined in the
Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin, PDB code: 3ggf:
Jump to Cadmium binding site number:
1;
2;
3;
4;
5;
6;
7;
Cadmium binding site 1 out
of 7 in 3ggf
Go back to
Cadmium Binding Sites List in 3ggf
Cadmium binding site 1 out
of 7 in the Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin
Mono view
Stereo pair view
|
A full contact list of Cadmium with other atoms in the Cd binding
site number 1 of Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cd301
b:43.0
occ:0.70
|
O
|
A:VAL165
|
2.2
|
28.1
|
1.0
|
O
|
A:HOH306
|
2.2
|
34.3
|
1.0
|
NE2
|
A:HIS142
|
2.3
|
30.1
|
1.0
|
OE1
|
A:GLU70
|
2.9
|
27.5
|
1.0
|
OE2
|
A:GLU70
|
3.0
|
27.9
|
1.0
|
CE1
|
A:HIS142
|
3.1
|
26.0
|
1.0
|
C
|
A:VAL165
|
3.3
|
38.7
|
1.0
|
CD
|
A:GLU70
|
3.4
|
26.1
|
1.0
|
CD2
|
A:HIS142
|
3.4
|
23.8
|
1.0
|
N
|
A:VAL165
|
3.6
|
25.4
|
1.0
|
CA
|
A:VAL165
|
4.1
|
29.0
|
1.0
|
C
|
A:GLY164
|
4.3
|
33.6
|
1.0
|
N
|
A:ALA166
|
4.3
|
32.1
|
1.0
|
ND1
|
A:HIS142
|
4.3
|
25.6
|
1.0
|
CG
|
A:HIS142
|
4.5
|
35.0
|
1.0
|
CA
|
A:ALA166
|
4.5
|
81.3
|
1.0
|
CA
|
A:GLY164
|
4.5
|
31.0
|
1.0
|
C
|
A:ALA166
|
4.8
|
67.5
|
1.0
|
CG
|
A:GLU70
|
4.9
|
24.5
|
1.0
|
|
Cadmium binding site 2 out
of 7 in 3ggf
Go back to
Cadmium Binding Sites List in 3ggf
Cadmium binding site 2 out
of 7 in the Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin
Mono view
Stereo pair view
|
A full contact list of Cadmium with other atoms in the Cd binding
site number 2 of Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cd302
b:23.3
occ:1.00
|
OE1
|
A:GLU138
|
2.2
|
5.6
|
1.0
|
ND1
|
A:HIS136
|
2.3
|
6.3
|
1.0
|
OE2
|
A:GLU138
|
2.4
|
11.9
|
1.0
|
SG
|
A:CYS77
|
2.5
|
12.6
|
1.0
|
CD
|
A:GLU138
|
2.7
|
18.6
|
1.0
|
CE1
|
A:HIS136
|
3.0
|
8.0
|
1.0
|
CB
|
A:CYS77
|
3.3
|
14.7
|
1.0
|
CG
|
A:HIS136
|
3.4
|
14.5
|
1.0
|
CA
|
A:CYS77
|
3.9
|
15.5
|
1.0
|
CB
|
A:HIS136
|
3.9
|
23.2
|
1.0
|
CA
|
A:HIS136
|
4.1
|
15.0
|
1.0
|
CZ
|
A:PHE163
|
4.2
|
25.9
|
1.0
|
CE2
|
A:TYR134
|
4.2
|
16.5
|
1.0
|
CG
|
A:GLU138
|
4.2
|
27.5
|
1.0
|
NE2
|
A:HIS136
|
4.2
|
5.5
|
1.0
|
CD2
|
A:HIS136
|
4.5
|
14.2
|
1.0
|
CE2
|
A:PHE163
|
4.5
|
21.9
|
1.0
|
N
|
A:SER137
|
4.5
|
9.9
|
1.0
|
N
|
A:ASP78
|
4.5
|
14.8
|
1.0
|
C
|
A:CYS77
|
4.7
|
14.4
|
1.0
|
C
|
A:HIS136
|
4.8
|
7.5
|
1.0
|
CD2
|
A:TYR134
|
4.9
|
14.0
|
1.0
|
OH
|
A:TYR134
|
5.0
|
8.0
|
1.0
|
CZ
|
A:TYR134
|
5.0
|
10.0
|
1.0
|
|
Cadmium binding site 3 out
of 7 in 3ggf
Go back to
Cadmium Binding Sites List in 3ggf
Cadmium binding site 3 out
of 7 in the Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin
Mono view
Stereo pair view
|
A full contact list of Cadmium with other atoms in the Cd binding
site number 3 of Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cd303
b:68.8
occ:1.00
|
OG
|
A:SER300
|
2.1
|
35.0
|
1.0
|
O
|
A:HOH307
|
2.2
|
69.1
|
1.0
|
O
|
A:SER300
|
2.2
|
72.5
|
1.0
|
C
|
A:SER300
|
2.9
|
14.3
|
1.0
|
CB
|
A:SER300
|
2.9
|
0.1
|
1.0
|
CA
|
A:SER300
|
3.0
|
15.7
|
1.0
|
N
|
A:SER300
|
4.5
|
90.8
|
1.0
|
NE1
|
A:TRP294
|
4.6
|
35.7
|
1.0
|
|
Cadmium binding site 4 out
of 7 in 3ggf
Go back to
Cadmium Binding Sites List in 3ggf
Cadmium binding site 4 out
of 7 in the Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin
Mono view
Stereo pair view
|
A full contact list of Cadmium with other atoms in the Cd binding
site number 4 of Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cd304
b:39.5
occ:1.00
|
OD2
|
A:ASP109
|
2.2
|
14.4
|
1.0
|
N3
|
A:GVD305
|
2.4
|
32.0
|
1.0
|
O
|
A:HOH360
|
2.4
|
18.4
|
1.0
|
O
|
A:HOH359
|
2.5
|
16.0
|
1.0
|
OD1
|
A:ASP109
|
2.8
|
24.3
|
1.0
|
CG
|
A:ASP109
|
2.8
|
16.7
|
1.0
|
NAQ
|
A:GVD305
|
3.2
|
24.0
|
1.0
|
C2
|
A:GVD305
|
3.2
|
12.9
|
1.0
|
C4
|
A:GVD305
|
3.3
|
25.1
|
1.0
|
CAI
|
A:GVD305
|
3.4
|
29.6
|
1.0
|
O
|
A:ILE30
|
3.7
|
33.9
|
1.0
|
OG
|
A:SER106
|
3.8
|
16.6
|
1.0
|
CB
|
A:ASP109
|
4.3
|
10.4
|
1.0
|
CAU
|
A:GVD305
|
4.4
|
17.8
|
1.0
|
N1
|
A:GVD305
|
4.5
|
25.6
|
1.0
|
CB
|
A:SER106
|
4.6
|
13.1
|
1.0
|
C5
|
A:GVD305
|
4.6
|
10.0
|
1.0
|
N
|
A:SER106
|
4.7
|
7.1
|
1.0
|
CAC
|
A:GVD305
|
4.7
|
33.0
|
1.0
|
C
|
A:ILE30
|
4.9
|
33.4
|
1.0
|
|
Cadmium binding site 5 out
of 7 in 3ggf
Go back to
Cadmium Binding Sites List in 3ggf
Cadmium binding site 5 out
of 7 in the Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin
Mono view
Stereo pair view
|
A full contact list of Cadmium with other atoms in the Cd binding
site number 5 of Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cd301
b:48.8
occ:1.00
|
O
|
B:HOH305
|
2.2
|
35.5
|
1.0
|
O
|
B:VAL165
|
2.2
|
23.4
|
1.0
|
NE2
|
B:HIS142
|
2.3
|
29.7
|
1.0
|
OE2
|
B:GLU70
|
2.7
|
27.3
|
1.0
|
OE1
|
B:GLU70
|
2.8
|
27.6
|
1.0
|
CD
|
B:GLU70
|
3.1
|
25.7
|
1.0
|
CE1
|
B:HIS142
|
3.2
|
25.9
|
1.0
|
CD2
|
B:HIS142
|
3.3
|
23.6
|
1.0
|
C
|
B:VAL165
|
3.3
|
32.6
|
1.0
|
N
|
B:VAL165
|
3.5
|
22.4
|
1.0
|
CA
|
B:VAL165
|
4.0
|
18.2
|
1.0
|
N
|
B:ALA166
|
4.3
|
22.9
|
1.0
|
C
|
B:GLY164
|
4.4
|
30.3
|
1.0
|
ND1
|
B:HIS142
|
4.4
|
25.8
|
1.0
|
CG
|
B:HIS142
|
4.4
|
34.6
|
1.0
|
CA
|
B:GLY164
|
4.6
|
31.6
|
1.0
|
CA
|
B:ALA166
|
4.6
|
79.9
|
1.0
|
CG
|
B:GLU70
|
4.6
|
24.7
|
1.0
|
CG2
|
B:VAL165
|
4.6
|
44.2
|
1.0
|
CB
|
B:VAL165
|
5.0
|
29.8
|
1.0
|
|
Cadmium binding site 6 out
of 7 in 3ggf
Go back to
Cadmium Binding Sites List in 3ggf
Cadmium binding site 6 out
of 7 in the Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin
Mono view
Stereo pair view
|
A full contact list of Cadmium with other atoms in the Cd binding
site number 6 of Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cd302
b:22.6
occ:1.00
|
OE1
|
B:GLU138
|
2.2
|
4.5
|
1.0
|
ND1
|
B:HIS136
|
2.2
|
6.5
|
1.0
|
OE2
|
B:GLU138
|
2.3
|
11.9
|
1.0
|
SG
|
B:CYS77
|
2.5
|
11.4
|
1.0
|
CD
|
B:GLU138
|
2.6
|
18.5
|
1.0
|
CE1
|
B:HIS136
|
3.0
|
8.4
|
1.0
|
CB
|
B:CYS77
|
3.3
|
14.0
|
1.0
|
CG
|
B:HIS136
|
3.4
|
13.6
|
1.0
|
CB
|
B:HIS136
|
3.8
|
23.3
|
1.0
|
CA
|
B:CYS77
|
3.9
|
16.4
|
1.0
|
CA
|
B:HIS136
|
4.0
|
14.7
|
1.0
|
CZ
|
B:PHE163
|
4.1
|
25.5
|
1.0
|
CG
|
B:GLU138
|
4.1
|
27.6
|
1.0
|
CE2
|
B:TYR134
|
4.2
|
16.7
|
1.0
|
NE2
|
B:HIS136
|
4.2
|
6.6
|
1.0
|
N
|
B:ASP78
|
4.4
|
14.9
|
1.0
|
CE2
|
B:PHE163
|
4.4
|
22.2
|
1.0
|
N
|
B:SER137
|
4.4
|
10.1
|
1.0
|
CD2
|
B:HIS136
|
4.4
|
13.2
|
1.0
|
C
|
B:CYS77
|
4.6
|
13.7
|
1.0
|
C
|
B:HIS136
|
4.7
|
7.6
|
1.0
|
CD2
|
B:TYR134
|
4.9
|
13.8
|
1.0
|
N
|
B:GLU138
|
4.9
|
27.6
|
1.0
|
CB
|
B:GLU138
|
5.0
|
8.9
|
1.0
|
CE1
|
B:PHE163
|
5.0
|
28.7
|
1.0
|
|
Cadmium binding site 7 out
of 7 in 3ggf
Go back to
Cadmium Binding Sites List in 3ggf
Cadmium binding site 7 out
of 7 in the Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin
Mono view
Stereo pair view
|
A full contact list of Cadmium with other atoms in the Cd binding
site number 7 of Crystal Structure of Human Serine/Threonine-Protein Kinase MST4 in Complex with An Quinazolin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cd303
b:59.8
occ:0.50
|
OD2
|
B:ASP109
|
2.2
|
13.4
|
1.0
|
NAQ
|
B:GVD304
|
2.4
|
22.1
|
1.0
|
N3
|
B:GVD304
|
2.8
|
15.1
|
1.0
|
CG
|
B:ASP109
|
3.0
|
16.1
|
1.0
|
O
|
B:HOH357
|
3.0
|
33.0
|
1.0
|
C2
|
B:GVD304
|
3.0
|
19.8
|
1.0
|
OD1
|
B:ASP109
|
3.1
|
24.5
|
1.0
|
CAU
|
B:GVD304
|
3.4
|
5.7
|
1.0
|
O
|
B:ILE30
|
3.6
|
34.4
|
1.0
|
O
|
B:HOH313
|
3.7
|
35.2
|
1.0
|
OG
|
B:SER106
|
3.9
|
15.3
|
1.0
|
CAH
|
B:GVD304
|
4.0
|
55.3
|
1.0
|
C4
|
B:GVD304
|
4.0
|
29.5
|
1.0
|
N1
|
B:GVD304
|
4.4
|
18.4
|
1.0
|
CAI
|
B:GVD304
|
4.4
|
44.5
|
1.0
|
CAG
|
B:GVD304
|
4.4
|
31.9
|
1.0
|
CB
|
B:ASP109
|
4.4
|
10.8
|
1.0
|
CB
|
B:SER106
|
4.5
|
13.5
|
1.0
|
N
|
B:SER106
|
4.7
|
7.8
|
1.0
|
C
|
B:ILE30
|
4.8
|
33.5
|
1.0
|
|
Reference:
C.J.Record,
A.Chaikuad,
P.Rellos,
S.Das,
A.C.Pike,
O.Fedorov,
B.D.Marsden,
S.Knapp,
W.H.Lee.
Structural Comparison of Human Mammalian STE20-Like Kinases Plos One V. 5 11905 2010.
ISSN: ESSN 1932-6203
PubMed: 20730082
DOI: 10.1371/JOURNAL.PONE.0011905
Page generated: Fri Jul 19 16:02:12 2024
|