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Chlorine 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:

Bromine (Br) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 6 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6t8x

Go back to Chlorine Binding Sites List in 6t8x
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl402

b:119.4
occ:1.00
 OG A:SER272 3.1 106.7 1.0
N A:ASN266 3.5 112.3 1.0
OG A:SER265 3.6 111.7 1.0
CB A:SER272 3.9 105.3 1.0
CB A:ASN266 3.9 115.4 1.0
NH2 A:ARG278 3.9 98.8 1.0
NH1 A:ARG278 4.0 99.2 1.0
ND1 A:HIS267 4.1 131.2 1.0
ND2 A:ASN266 4.2 118.4 1.0
CA A:SER265 4.2 107.9 1.0
CA A:ASN266 4.2 114.5 1.0
C A:SER265 4.3 110.6 1.0
CZ A:ARG278 4.4 98.9 1.0
N A:HIS267 4.5 118.3 1.0
CB A:SER265 4.5 109.3 1.0
CG A:ASN266 4.6 117.9 1.0
CA A:GLY274 4.6 93.6 1.0
CE1 A:HIS267 4.6 131.9 1.0
N A:MET275 4.7 90.4 1.0
N A:GLY274 4.8 95.0 1.0
C A:ASN266 4.9 116.9 1.0
C A:GLY274 5.0 92.1 1.0

Chlorine binding site 2 out of 6 in 6t8x

Go back to Chlorine Binding Sites List in 6t8x
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl402

b:123.3
occ:1.00
 OG B:SER272 3.0 111.6 1.0
N B:ASN266 3.4 113.3 1.0
OG B:SER265 3.5 112.9 1.0
NH1 B:ARG278 3.6 101.6 1.0
CB B:SER272 3.8 109.5 1.0
CB B:ASN266 3.9 118.0 1.0
CA B:SER265 4.1 108.1 1.0
ND2 B:ASN266 4.1 122.5 1.0
C B:SER265 4.2 111.0 1.0
ND1 B:HIS267 4.2 131.4 1.0
CA B:ASN266 4.2 116.2 1.0
CB B:SER265 4.4 110.0 1.0
CG B:ASN266 4.5 121.8 1.0
N B:HIS267 4.5 119.9 1.0
CA B:GLY274 4.6 99.1 1.0
NH2 B:ARG278 4.6 102.7 1.0
CZ B:ARG278 4.6 102.0 1.0
N B:MET275 4.7 94.3 1.0
CE1 B:HIS267 4.7 132.3 1.0
N B:GLY274 4.8 100.8 1.0
C B:ASN266 4.9 118.6 1.0
C B:GLY274 5.0 96.6 1.0

Chlorine binding site 3 out of 6 in 6t8x

Go back to Chlorine Binding Sites List in 6t8x
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl402

b:115.8
occ:1.00
 OG C:SER272 3.0 116.6 1.0
N C:ASN266 3.4 113.0 1.0
OG C:SER265 3.4 113.5 1.0
CB C:SER272 3.7 115.2 1.0
NH1 C:ARG278 3.8 93.8 1.0
CB C:ASN266 4.0 116.0 1.0
ND1 C:HIS267 4.1 130.9 1.0
CA C:SER265 4.1 108.3 1.0
C C:SER265 4.2 111.3 1.0
CA C:ASN266 4.2 115.0 1.0
CB C:SER265 4.3 110.3 1.0
ND2 C:ASN266 4.4 119.2 1.0
N C:HIS267 4.4 118.9 1.0
CG C:ASN266 4.6 119.0 1.0
CE1 C:HIS267 4.7 131.6 1.0
CA C:GLY274 4.7 102.7 1.0
NH2 C:ARG278 4.8 97.1 1.0
N C:MET275 4.8 99.2 1.0
CZ C:ARG278 4.8 95.7 1.0
C C:ASN266 4.8 117.2 1.0
N C:GLY274 4.9 104.2 1.0

Chlorine binding site 4 out of 6 in 6t8x

Go back to Chlorine Binding Sites List in 6t8x
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl402

b:123.3
occ:1.00
 OG D:SER272 3.2 118.0 1.0
NH1 D:ARG278 3.5 96.9 1.0
OG D:SER265 3.6 116.7 1.0
N D:ASN266 3.7 118.9 1.0
CB D:ASN266 4.0 123.5 1.0
CD2 D:HIS267 4.1 137.2 1.0
ND2 D:ASN266 4.1 127.1 1.0
NE2 D:HIS267 4.1 138.6 1.0
CB D:SER272 4.2 116.0 1.0
NH2 D:ARG278 4.3 98.2 1.0
CZ D:ARG278 4.4 97.7 1.0
CA D:ASN266 4.4 122.1 1.0
CA D:SER265 4.4 112.1 1.0
CA D:GLY274 4.4 101.2 1.0
CG D:ASN266 4.5 126.7 1.0
C D:SER265 4.5 116.0 1.0
N D:MET275 4.6 94.8 1.0
CB D:SER265 4.7 113.8 1.0
N D:HIS267 4.7 126.8 1.0
N D:GLY274 4.8 103.9 1.0
C D:GLY274 4.8 97.9 1.0
CG D:HIS267 4.9 135.4 1.0

Chlorine binding site 5 out of 6 in 6t8x

Go back to Chlorine Binding Sites List in 6t8x
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl402

b:127.8
occ:1.00
 N E:ASN266 3.1 109.8 1.0
OG E:SER272 3.3 108.0 1.0
OG E:SER265 3.4 108.8 1.0
CB E:ASN266 3.5 112.5 1.0
CA E:ASN266 3.8 111.3 1.0
NH1 E:ARG278 3.8 98.3 1.0
C E:SER265 3.9 108.2 1.0
ND2 E:ASN266 4.0 116.1 1.0
ND1 E:HIS267 4.0 123.2 1.0
CA E:SER265 4.0 105.7 1.0
CB E:SER272 4.1 106.0 1.0
N E:HIS267 4.1 113.5 1.0
CG E:ASN266 4.2 115.3 1.0
CB E:SER265 4.3 107.0 1.0
C E:ASN266 4.4 112.5 1.0
CE1 E:HIS267 4.5 123.8 1.0
CZ E:ARG278 4.8 97.9 1.0
NH2 E:ARG278 4.8 97.6 1.0
CG E:HIS267 4.9 120.9 1.0

Chlorine binding site 6 out of 6 in 6t8x

Go back to Chlorine Binding Sites List in 6t8x
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl402

b:122.9
occ:1.00
 N F:ASN266 3.4 129.2 1.0
NH1 F:ARG278 3.6 107.3 1.0
OG F:SER272 3.6 128.3 1.0
CB F:ASN266 3.6 132.2 1.0
ND2 F:ASN266 3.8 135.5 1.0
OG F:SER265 3.8 127.0 1.0
CA F:ASN266 4.1 131.3 1.0
ND1 F:HIS267 4.1 145.9 1.0
NH2 F:ARG278 4.1 107.8 1.0
CG F:ASN266 4.2 134.8 1.0
CZ F:ARG278 4.3 107.5 1.0
C F:SER265 4.3 127.4 1.0
CB F:SER272 4.4 126.6 1.0
CA F:SER265 4.4 124.4 1.0
N F:HIS267 4.5 134.8 1.0
CE1 F:HIS267 4.6 146.6 1.0
CA F:GLY274 4.7 118.0 1.0
CB F:SER265 4.7 125.3 1.0
C F:ASN266 4.8 133.7 1.0
N F:MET275 4.9 114.2 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: Mon Jul 29 15:20:47 2024

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