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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

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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

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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

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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

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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

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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 Aug 28 13:41:33 2020
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