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Bromine in PDB 6t8x: Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide

Enzymatic activity of Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide

All present enzymatic activity of Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide, PDB code: 6t8x was solved by E.J.Beaumont, J.Barker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 120.00 / 2.81
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 131.531, 287.339, 148.407, 90, 90, 90
R / Rfree (%) 22.8 / 24.7

Other elements in 6t8x:

The structure of Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide also contains other interesting chemical elements:

Chlorine (Cl) 6 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide (pdb code 6t8x). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide, PDB code: 6t8x:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in 6t8x

Go back to Bromine Binding Sites List in 6t8x
Bromine binding site 1 out of 6 in the Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br403

b:124.3
occ:1.00
 BR1 A:MW8403 0.0 124.3 1.0
C2 A:MW8403 1.9 123.7 1.0
C3 A:MW8403 2.8 123.5 1.0
C7 A:MW8403 2.9 123.3 1.0
OH D:TYR229 3.6 85.1 1.0
CD1 A:PHE147 3.8 92.8 1.0
CG2 A:ILE150 3.8 94.6 1.0
CG A:PRO189 3.9 72.8 1.0
O D:HOH502 4.0 78.0 1.0
CE1 A:PHE147 4.1 93.8 1.0
CD1 A:ILE150 4.1 95.8 1.0
C4 A:MW8403 4.1 123.1 1.0
CB A:PRO189 4.1 72.5 1.0
C6 A:MW8403 4.2 123.0 1.0
CG2 A:ILE255 4.2 80.8 1.0
CD1 A:ILE255 4.3 80.1 1.0
CB A:ILE150 4.4 94.5 1.0
C5 A:MW8403 4.7 122.8 1.0
CG A:PHE147 4.7 91.5 1.0
CA A:PHE147 4.8 89.8 1.0
CD A:PRO189 4.8 71.6 1.0
CG1 A:ILE150 4.9 94.8 1.0
CZ D:TYR229 4.9 83.3 1.0
O A:PHE147 5.0 92.1 1.0

Bromine binding site 2 out of 6 in 6t8x

Go back to Bromine Binding Sites List in 6t8x
Bromine binding site 2 out of 6 in the Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br403

b:110.0
occ:1.00
 BR1 B:MW8403 0.0 110.0 1.0
C2 B:MW8403 1.9 107.1 1.0
C3 B:MW8403 2.9 105.9 1.0
C7 B:MW8403 2.9 105.6 1.0
OH A:TYR229 3.5 85.8 1.0
CD1 B:PHE147 3.7 93.4 1.0
CG B:PRO189 3.7 72.5 1.0
CE1 B:PHE147 3.9 94.3 1.0
CG2 B:ILE150 4.0 90.2 1.0
CG2 B:ILE255 4.1 71.2 1.0
C4 B:MW8403 4.2 104.9 1.0
C6 B:MW8403 4.2 104.8 1.0
CB B:PRO189 4.2 72.1 1.0
CD1 B:ILE150 4.3 91.6 1.0
CD1 B:ILE255 4.3 70.8 1.0
CB B:ILE150 4.6 90.3 1.0
C5 B:MW8403 4.7 104.5 1.0
CG B:PHE147 4.7 92.3 1.0
CZ A:TYR229 4.8 84.7 1.0
CD B:PRO189 4.8 71.0 1.0
CA B:PHE147 5.0 90.8 1.0

Bromine binding site 3 out of 6 in 6t8x

Go back to Bromine Binding Sites List in 6t8x
Bromine binding site 3 out of 6 in the Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br403

b:117.3
occ:1.00
 BR1 C:MW8403 0.0 117.3 1.0
C2 C:MW8403 1.9 116.9 1.0
C3 C:MW8403 2.8 116.7 1.0
C7 C:MW8403 2.9 116.5 1.0
CD1 C:PHE147 3.6 82.0 1.0
CE1 C:PHE147 3.8 83.0 1.0
O C:HOH501 3.9 78.8 1.0
CG2 C:ILE150 4.1 85.9 1.0
CD1 C:ILE255 4.1 79.3 1.0
CG C:PRO189 4.1 72.6 1.0
C4 C:MW8403 4.1 116.4 1.0
CG2 C:ILE255 4.2 76.5 1.0
C6 C:MW8403 4.2 116.1 1.0
CD1 C:ILE150 4.5 86.3 1.0
CB C:ILE150 4.5 85.8 1.0
CB C:PRO189 4.6 72.2 1.0
C5 C:MW8403 4.7 116.2 1.0
CG C:PHE147 4.8 81.4 1.0
CD C:PRO189 4.9 71.2 1.0
CZ C:PHE147 5.0 83.0 1.0

Bromine binding site 4 out of 6 in 6t8x

Go back to Bromine Binding Sites List in 6t8x
Bromine binding site 4 out of 6 in the Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br403

b:136.4
occ:1.00
 BR1 D:MW8403 0.0 136.4 1.0
C2 D:MW8403 1.9 135.4 1.0
C3 D:MW8403 2.8 134.9 1.0
C7 D:MW8403 2.9 134.8 1.0
CD1 D:PHE147 3.5 103.8 1.0
OH B:TYR229 3.6 95.6 1.0
CG2 D:ILE150 3.7 102.3 1.0
CE1 D:PHE147 3.7 104.5 1.0
CG D:PRO189 3.7 82.0 1.0
C4 D:MW8403 4.1 134.5 1.0
C6 D:MW8403 4.2 134.3 1.0
CD1 D:ILE150 4.3 103.8 1.0
CG2 D:ILE255 4.3 78.2 1.0
CD1 D:ILE255 4.4 80.0 1.0
CB D:PRO189 4.5 81.3 1.0
CG D:PHE147 4.6 102.9 1.0
CB D:ILE150 4.6 102.1 1.0
C5 D:MW8403 4.7 134.0 1.0
CA D:PHE147 4.9 102.0 1.0
CZ D:PHE147 4.9 104.4 1.0
CZ B:TYR229 4.9 93.5 1.0
CD D:PRO189 5.0 80.4 1.0

Bromine binding site 5 out of 6 in 6t8x

Go back to Bromine Binding Sites List in 6t8x
Bromine binding site 5 out of 6 in the Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br403

b:114.0
occ:1.00
 BR1 E:MW8403 0.0 114.0 1.0
C2 E:MW8403 1.9 112.2 1.0
C3 E:MW8403 2.9 111.3 1.0
C7 E:MW8403 2.9 111.1 1.0
CD1 E:PHE147 3.6 92.6 1.0
CE1 E:PHE147 3.9 93.6 1.0
CG E:PRO189 3.9 81.2 1.0
CG2 E:ILE150 4.0 96.9 1.0
C4 E:MW8403 4.2 110.4 1.0
C6 E:MW8403 4.2 110.3 1.0
CD1 E:ILE150 4.2 98.1 1.0
CB E:PRO189 4.3 80.8 1.0
CG2 E:ILE255 4.3 88.5 1.0
CD1 E:ILE255 4.4 89.8 1.0
CD E:PRO189 4.6 79.7 1.0
CG E:PHE147 4.6 91.7 1.0
CB E:ILE150 4.6 96.7 1.0
C5 E:MW8403 4.7 109.7 1.0
CA E:PHE147 4.7 91.3 1.0
CB E:PHE147 5.0 91.0 1.0

Bromine binding site 6 out of 6 in 6t8x

Go back to Bromine Binding Sites List in 6t8x
Bromine binding site 6 out of 6 in the Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5- (4-Bromophenyl)-N-[4-(1-Piperazinyl)Phenyl]-N-(2-Pyridinylmethyl)-2- Furancarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br403

b:142.7
occ:1.00
 BR1 F:MW8403 0.0 142.7 1.0
C2 F:MW8403 1.9 141.1 1.0
C3 F:MW8403 2.8 140.3 1.0
C7 F:MW8403 2.9 140.4 1.0
OH E:TYR229 3.8 111.8 1.0
CG2 F:ILE150 3.8 112.9 1.0
CD1 F:PHE147 3.8 109.9 1.0
CG2 F:ILE255 3.9 102.2 1.0
CE1 F:PHE147 4.0 110.9 1.0
CG F:PRO189 4.1 91.2 1.0
C4 F:MW8403 4.1 139.7 1.0
CD1 F:ILE255 4.2 103.5 1.0
CD1 F:ILE150 4.2 114.8 1.0
C6 F:MW8403 4.2 139.8 1.0
CB F:ILE150 4.5 112.5 1.0
CB F:PRO189 4.6 90.7 1.0
C5 F:MW8403 4.7 139.4 1.0
CG F:PHE147 4.9 108.8 1.0
CB F:ILE255 4.9 101.7 1.0
CG1 F:ILE150 4.9 113.4 1.0
CG1 F:ILE255 5.0 102.5 1.0

Reference:

E.J.Beaumont, J.Barker. Crystal Structure of MAPKAPK2 (MK2) Complexed with Pf-3644022 and 5-(4-Bromophenyl)-N-[4-(1-Piperazinyl) Phenyl]-N-(2-Pyridinylmethyl)-2-Furancarboxamide To Be Published.
Page generated: Thu Jul 11 02:41:49 2024

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