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Mercury in PDB 6ruu: Pseudokinase Domain of Human IRAK3

Enzymatic activity of Pseudokinase Domain of Human IRAK3

All present enzymatic activity of Pseudokinase Domain of Human IRAK3:
2.7.11.1;

Protein crystallography data

The structure of Pseudokinase Domain of Human IRAK3, PDB code: 6ruu was solved by S.M.Lange, Y.Kulathu, P.Cohen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.65 / 2.95
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 53.550, 167.160, 179.510, 90.00, 90.00, 90.00
R / Rfree (%) 22.8 / 26

Mercury Binding Sites:

The binding sites of Mercury atom in the Pseudokinase Domain of Human IRAK3 (pdb code 6ruu). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 8 binding sites of Mercury where determined in the Pseudokinase Domain of Human IRAK3, PDB code: 6ruu:
Jump to Mercury binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Mercury binding site 1 out of 8 in 6ruu

Go back to Mercury Binding Sites List in 6ruu
Mercury binding site 1 out of 8 in the Pseudokinase Domain of Human IRAK3


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Pseudokinase Domain of Human IRAK3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg501

b:0.7
occ:0.31
 SG A:CYS420 2.7 59.3 1.0
O A:ALA416 3.5 52.1 1.0
CB A:CYS420 3.7 62.0 1.0
C A:ALA416 3.9 48.2 1.0
CD A:LYS417 4.1 99.7 1.0
CD2 A:LEU396 4.1 60.4 1.0
CB A:ALA416 4.2 49.5 1.0
CA A:LYS417 4.3 44.6 1.0
N A:LYS417 4.3 44.8 1.0
CE A:LYS417 4.4 0.2 1.0
CA A:ALA416 4.6 43.9 1.0
CG A:LYS417 4.9 78.9 1.0

Mercury binding site 2 out of 8 in 6ruu

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Mercury binding site 2 out of 8 in the Pseudokinase Domain of Human IRAK3


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of Pseudokinase Domain of Human IRAK3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg502

b:73.1
occ:0.63
 SG A:CYS399 2.5 44.1 1.0
CE A:MET391 2.7 65.2 1.0
CD1 A:PHE419 3.5 47.6 1.0
CB A:CYS399 3.6 49.2 1.0
CB A:MET391 3.7 37.2 1.0
SD A:MET391 3.9 85.7 1.0
O A:LEU387 3.9 67.8 1.0
CE1 A:PHE419 4.2 40.7 1.0
CB A:LEU387 4.2 32.0 1.0
CG A:MET391 4.2 71.1 1.0
CG A:PHE419 4.3 52.9 1.0
CB A:PHE419 4.4 37.7 1.0
C A:LEU387 4.5 52.3 1.0
CA A:MET391 4.8 41.2 1.0
CA A:LEU387 4.8 35.0 1.0
CD2 A:LEU387 4.8 25.3 1.0
N A:MET391 4.8 32.7 1.0
CD1 A:LEU396 4.9 42.4 1.0
CA A:CYS399 4.9 45.1 1.0
CG A:LEU387 4.9 25.2 1.0
O A:PHE419 5.0 43.5 1.0

Mercury binding site 3 out of 8 in 6ruu

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Mercury binding site 3 out of 8 in the Pseudokinase Domain of Human IRAK3


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 3 of Pseudokinase Domain of Human IRAK3 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Hg501

b:75.0
occ:0.32
 SG B:CYS399 2.6 0.3 1.0
SD B:MET391 3.2 0.8 1.0
CD1 B:PHE419 3.2 0.7 1.0
O B:LEU387 3.4 0.7 1.0
CB B:CYS399 3.5 0.9 1.0
CE B:MET391 3.6 0.6 1.0
CG B:MET391 3.7 0.3 1.0
CB B:LEU387 3.7 0.6 1.0
CE1 B:PHE419 3.9 0.8 1.0
CG B:PHE419 4.1 0.9 1.0
C B:LEU387 4.1 0.5 1.0
CD2 B:LEU387 4.2 0.0 1.0
CB B:MET391 4.2 0.8 1.0
CB B:PHE419 4.2 0.5 1.0
CA B:LEU387 4.2 0.1 1.0
CG B:LEU387 4.4 0.9 1.0
CD1 B:LEU387 4.7 0.9 1.0
CA B:CYS399 4.8 0.8 1.0
O B:PHE419 4.8 0.7 1.0
N B:MET391 4.8 0.2 1.0
CA B:PHE419 5.0 0.5 1.0

Mercury binding site 4 out of 8 in 6ruu

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Mercury binding site 4 out of 8 in the Pseudokinase Domain of Human IRAK3


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 4 of Pseudokinase Domain of Human IRAK3 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Hg501

b:79.0
occ:0.26
 SG C:CYS420 3.3 88.2 1.0
CA C:LEU421 3.6 38.0 1.0
O C:CYS420 3.6 37.1 1.0
CD C:ARG424 3.6 90.4 1.0
N C:LEU421 3.6 42.4 1.0
C C:CYS420 3.6 41.4 1.0
CB C:CYS420 4.1 55.8 1.0
CB C:LEU421 4.2 39.9 1.0
NH1 C:ARG424 4.2 0.8 1.0
CD1 C:LEU421 4.3 35.6 1.0
CG C:ARG424 4.4 74.3 1.0
CA C:CYS420 4.5 36.0 1.0
O C:LYS417 4.6 44.5 1.0
NE C:ARG424 4.7 0.6 1.0
C C:LEU421 4.8 34.9 1.0
CZ C:ARG424 4.9 0.3 1.0
CB C:ARG424 4.9 52.8 1.0
CG C:LEU421 4.9 34.0 1.0
O C:LEU421 5.0 47.3 1.0

Mercury binding site 5 out of 8 in 6ruu

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Mercury binding site 5 out of 8 in the Pseudokinase Domain of Human IRAK3


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 5 of Pseudokinase Domain of Human IRAK3 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Hg502

b:56.8
occ:0.54
 SG C:CYS399 2.6 39.2 1.0
CE C:MET391 2.9 88.3 1.0
CG C:MET391 3.1 78.1 1.0
SD C:MET391 3.1 82.8 1.0
CD1 C:PHE419 3.6 33.6 1.0
O C:LEU387 3.6 56.7 1.0
CB C:CYS399 3.8 33.0 1.0
CB C:LEU387 4.1 34.4 1.0
CB C:PHE419 4.1 33.6 1.0
C C:LEU387 4.3 50.9 1.0
CG C:PHE419 4.3 33.2 1.0
CB C:MET391 4.3 70.0 1.0
CE1 C:PHE419 4.4 33.7 1.0
O C:PHE419 4.5 45.6 1.0
CA C:LEU387 4.6 46.6 1.0
CA C:PHE419 4.8 32.9 1.0
C C:PHE419 4.8 35.0 1.0
CD2 C:LEU387 4.9 32.7 1.0
N C:MET391 4.9 52.0 1.0
CG C:LEU387 4.9 35.7 1.0
CD2 C:LEU396 5.0 41.6 1.0

Mercury binding site 6 out of 8 in 6ruu

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Mercury binding site 6 out of 8 in the Pseudokinase Domain of Human IRAK3


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 6 of Pseudokinase Domain of Human IRAK3 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Hg503

b:0.1
occ:1.00
 SG C:CYS291 2.6 69.4 1.0
CB C:CYS291 2.7 86.0 1.0
OD1 C:ASP311 3.5 0.7 1.0
O C:SER293 4.1 73.7 1.0
CA C:CYS291 4.1 82.7 1.0
O C:THR310 4.2 79.8 1.0
OG C:SER293 4.4 0.7 1.0
O C:CYS291 4.5 80.6 1.0
CD1 C:LEU281 4.6 52.3 1.0
C C:CYS291 4.6 76.9 1.0
CG C:ASP311 4.6 0.3 1.0
CD1 C:LEU309 4.9 54.2 1.0
CB C:LEU309 4.9 53.5 1.0
C C:SER293 4.9 73.3 1.0
C C:THR310 5.0 77.9 1.0

Mercury binding site 7 out of 8 in 6ruu

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Mercury binding site 7 out of 8 in the Pseudokinase Domain of Human IRAK3


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 7 of Pseudokinase Domain of Human IRAK3 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Hg504

b:1.0
occ:0.36
 NH1 A:ARG394 3.7 45.1 1.0
SG C:CYS371 4.0 53.8 1.0
CD A:LYS393 4.0 54.5 1.0
O C:GLY370 4.2 42.7 1.0
CA C:CYS371 4.5 50.0 1.0
NH2 A:ARG394 4.5 63.6 1.0
CZ A:ARG394 4.6 47.7 1.0
CE A:LYS393 4.7 58.2 1.0
CB C:CYS371 4.8 45.4 1.0
C C:GLY370 4.8 33.4 1.0
N C:CYS371 4.9 40.1 1.0

Mercury binding site 8 out of 8 in 6ruu

Go back to Mercury Binding Sites List in 6ruu
Mercury binding site 8 out of 8 in the Pseudokinase Domain of Human IRAK3


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 8 of Pseudokinase Domain of Human IRAK3 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Hg505

b:0.8
occ:0.33
 NH2 C:ARG394 3.4 51.9 1.0
SG A:CYS371 3.8 58.8 1.0
CD C:LYS393 3.8 70.5 1.0
O A:GLY370 4.4 61.1 1.0
CZ C:ARG394 4.4 56.9 1.0
NH1 C:ARG394 4.5 60.4 1.0
CA A:CYS371 4.5 41.6 1.0
CE C:LYS393 4.6 79.4 1.0
CB A:CYS371 4.7 43.2 1.0
CB C:LYS393 4.7 55.8 1.0
C A:GLY370 4.7 46.6 1.0
O A:THR369 4.8 52.5 1.0
CG C:LYS393 4.8 46.1 1.0
N A:CYS371 4.8 34.1 1.0

Reference:

S.M.Lange, M.I.Nelen, P.Cohen, Y.Kulathu. Dimeric Structure of the Pseudokinase IRAK3 Suggests An Allosteric Mechanism For Negative Regulation. Structure 2020.
ISSN: ISSN 0969-2126
PubMed: 33238146
DOI: 10.1016/J.STR.2020.11.004
Page generated: Sun Aug 11 08:09:53 2024

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