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Chlorine in PDB 2a2a: High-Resolution Crystallographic Analysis of the Autoinhibited Conformation of A Human Death-Associated Protein Kinase

Enzymatic activity of High-Resolution Crystallographic Analysis of the Autoinhibited Conformation of A Human Death-Associated Protein Kinase

All present enzymatic activity of High-Resolution Crystallographic Analysis of the Autoinhibited Conformation of A Human Death-Associated Protein Kinase:
2.7.1.37;

Protein crystallography data

The structure of High-Resolution Crystallographic Analysis of the Autoinhibited Conformation of A Human Death-Associated Protein Kinase, PDB code: 2a2a was solved by P.Kursula, M.Wilmanns, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.47
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 55.300, 60.650, 98.710, 92.16, 103.45, 94.25
R / Rfree (%) 15 / 20.7

Other elements in 2a2a:

The structure of High-Resolution Crystallographic Analysis of the Autoinhibited Conformation of A Human Death-Associated Protein Kinase also contains other interesting chemical elements:

Sodium (Na) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the High-Resolution Crystallographic Analysis of the Autoinhibited Conformation of A Human Death-Associated Protein Kinase (pdb code 2a2a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the High-Resolution Crystallographic Analysis of the Autoinhibited Conformation of A Human Death-Associated Protein Kinase, PDB code: 2a2a:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 2a2a

Go back to Chlorine Binding Sites List in 2a2a
Chlorine binding site 1 out of 3 in the High-Resolution Crystallographic Analysis of the Autoinhibited Conformation of A Human Death-Associated Protein Kinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of High-Resolution Crystallographic Analysis of the Autoinhibited Conformation of A Human Death-Associated Protein Kinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl3065

b:37.1
occ:1.00
 O A:HOH3583 2.8 43.6 1.0
N A:GLU167 2.9 22.6 1.0
CD A:ARG63 3.2 32.1 0.5
CG A:ARG63 3.2 25.0 0.5
CD A:ARG63 3.3 23.9 0.5
CG A:ARG63 3.5 17.0 0.5
CG A:GLU167 3.5 27.7 1.0
CB A:GLU167 3.6 23.4 1.0
CA A:HIS166 3.6 17.1 1.0
O A:HOH3445 3.6 39.0 1.0
C A:HIS166 3.7 17.9 1.0
CA A:GLU167 3.8 23.2 1.0
CG A:HIS166 3.8 28.0 1.0
ND1 A:HIS166 3.8 33.1 1.0
CD2 A:HIS166 4.0 33.5 1.0
CE1 A:HIS166 4.1 31.0 1.0
CD1 A:ILE67 4.1 19.5 1.0
NH1 A:ARG63 4.1 32.4 0.5
NE2 A:HIS166 4.2 31.3 1.0
O A:GLU167 4.2 28.3 1.0
CB A:HIS166 4.3 19.1 1.0
NE A:ARG63 4.3 33.4 0.5
OE1 A:GLU167 4.4 50.2 1.0
CD A:GLU167 4.5 41.2 1.0
C A:GLU167 4.5 24.1 1.0
NE A:ARG63 4.6 27.6 0.5
CB A:ARG63 4.6 18.1 0.5
CG1 A:ILE67 4.6 19.0 1.0
CZ A:ARG63 4.7 31.0 0.5
CB A:ARG63 4.7 20.9 0.5
O A:ALA165 4.7 19.0 1.0
N A:HIS166 4.8 18.9 1.0
O A:HOH3392 4.8 24.6 0.5
O A:HIS166 4.9 20.0 1.0

Chlorine binding site 2 out of 3 in 2a2a

Go back to Chlorine Binding Sites List in 2a2a
Chlorine binding site 2 out of 3 in the High-Resolution Crystallographic Analysis of the Autoinhibited Conformation of A Human Death-Associated Protein Kinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of High-Resolution Crystallographic Analysis of the Autoinhibited Conformation of A Human Death-Associated Protein Kinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl3318

b:53.3
occ:1.00
 N A:ARG58 3.5 26.5 1.0
NH2 A:ARG47 3.7 31.9 1.0
O A:HOH3464 3.8 29.8 1.0
CB A:ARG58 3.9 30.8 1.0
O A:HOH3671 3.9 61.1 1.0
O A:SER49 4.0 62.7 1.0
NE A:ARG47 4.2 35.9 1.0
CA A:SER57 4.2 22.7 1.0
CA A:ARG58 4.3 29.0 1.0
CZ A:ARG47 4.3 29.9 1.0
C A:SER57 4.4 23.9 1.0
CB A:SER57 4.5 26.5 1.0
O A:ARG47 4.7 43.5 1.0
CB A:ARG47 4.8 42.6 1.0
O B:HOH4025 4.9 52.6 1.0

Chlorine binding site 3 out of 3 in 2a2a

Go back to Chlorine Binding Sites List in 2a2a
Chlorine binding site 3 out of 3 in the High-Resolution Crystallographic Analysis of the Autoinhibited Conformation of A Human Death-Associated Protein Kinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of High-Resolution Crystallographic Analysis of the Autoinhibited Conformation of A Human Death-Associated Protein Kinase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl3039

b:38.4
occ:1.00
 O C:HOH3391 2.8 30.3 1.0
OE2 C:GLU143 3.1 46.0 1.0
N C:GLU143 3.1 18.8 1.0
CD C:PRO142 3.4 18.0 1.0
N C:PRO142 3.5 17.8 1.0
CG C:GLU143 3.5 25.3 1.0
CB C:GLU143 3.6 28.2 1.0
CD C:GLU143 3.7 41.5 1.0
CD C:LYS141 3.7 19.8 1.0
NH2 D:ARG53 3.8 46.6 1.0
CG C:LYS141 3.8 17.0 1.0
CB C:LYS141 3.8 17.9 1.0
CA C:GLU143 3.9 22.1 1.0
C C:PRO142 4.0 20.5 1.0
CA C:PRO142 4.0 17.7 1.0
CB C:PRO142 4.0 20.8 1.0
CZ D:ARG53 4.1 54.6 1.0
C C:LYS141 4.1 14.8 1.0
CG C:PRO142 4.2 22.4 1.0
CE1 C:PHE183 4.3 21.9 1.0
NE D:ARG53 4.4 53.9 1.0
CZ C:PHE183 4.5 20.9 1.0
CE C:LYS141 4.6 22.2 1.0
CA C:LYS141 4.6 15.3 1.0
NH1 D:ARG53 4.7 54.0 1.0
O C:LYS141 4.8 16.6 1.0
OE1 C:GLU143 4.9 49.4 1.0

Reference:

B.Simon, A.S.Huart, K.Temmerman, J.Vahokoski, H.D.Mertens, D.Komadina, J.E.Hoffmann, H.Yumerefendi, D.I.Svergun, P.Kursula, C.Schultz, A.A.Mccarthy, D.J.Hart, M.Wilmanns. Death-Associated Protein Kinase Activity Is Regulated By Coupled Calcium/Calmodulin Binding to Two Distinct Sites Structure 2016.
ISSN: ISSN 0969-2126
PubMed: 27133022
DOI: 10.1016/J.STR.2016.03.020
Page generated: Sat Dec 12 08:58:12 2020

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