Chlorine in PDB 6zjd: Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor Atp

Enzymatic activity of Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor Atp

All present enzymatic activity of Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor Atp:
2.7.4.10;

Protein crystallography data

The structure of Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor Atp, PDB code: 6zjd was solved by C.Grundstrom, P.Rogne, M.Wolf-Watz, A.E.Sauer-Eriksson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.86 / 1.75
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.524, 62.518, 49.804, 90.00, 108.20, 90.00
R / Rfree (%) 15.7 / 22

Other elements in 6zjd:

The structure of Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor Atp also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor Atp (pdb code 6zjd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor Atp, PDB code: 6zjd:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6zjd

Go back to Chlorine Binding Sites List in 6zjd
Chlorine binding site 1 out of 3 in the Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor Atp


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 Human Adenylate Kinase 3, AK3, in Complex with Inhibitor Atp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:36.2
occ:1.00
O A:HOH593 2.8 18.2 1.0
O A:HOH456 2.9 30.5 1.0
O A:HOH429 3.1 30.9 1.0
CA A:LEU33 3.7 17.6 1.0
C A:LEU33 3.7 15.2 1.0
CE A:LYS34 3.7 28.2 1.0
CD1 A:TYR85 3.8 21.8 1.0
N A:LEU33 3.8 14.5 1.0
C A:GLU32 3.9 12.5 1.0
CG A:GLU32 4.0 26.7 1.0
CG A:LYS34 4.0 16.2 1.0
N A:LYS34 4.0 12.0 1.0
OE2 A:GLU32 4.0 51.2 1.0
O A:LEU33 4.0 13.0 1.0
O A:GLU32 4.1 12.2 1.0
CD A:LYS34 4.1 25.3 1.0
CB A:TYR85 4.2 13.6 1.0
CG A:TYR85 4.2 18.5 1.0
CD A:GLU32 4.3 45.1 1.0
O A:HOH772 4.5 40.9 1.0
CE1 A:TYR85 4.5 22.2 1.0
NZ A:LYS34 4.6 44.5 1.0
CA A:GLU32 4.7 19.2 1.0
N A:SER86 4.8 14.2 1.0
NH1 A:ARG219 4.8 41.7 1.0
O A:SER86 4.8 11.8 1.0
O A:HOH561 4.9 27.6 1.0
CA A:LYS34 4.9 15.6 1.0
CB A:GLU32 4.9 24.4 1.0
CA A:TYR85 4.9 16.6 1.0

Chlorine binding site 2 out of 3 in 6zjd

Go back to Chlorine Binding Sites List in 6zjd
Chlorine binding site 2 out of 3 in the Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor Atp


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 Human Adenylate Kinase 3, AK3, in Complex with Inhibitor Atp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:31.1
occ:1.00
O A:HOH540 3.1 34.1 1.0
O A:HOH648 3.2 21.3 1.0
N A:GLY19 3.3 13.0 1.0
N A:LYS20 3.4 16.0 1.0
N A:GLY21 3.5 12.3 1.0
N A:GLY17 3.6 14.7 1.0
O A:HOH600 3.7 38.2 1.0
CA A:GLY19 3.7 15.9 1.0
C A:GLY19 3.8 12.3 1.0
N A:SER18 3.8 13.0 1.0
CA A:GLY17 4.0 16.9 1.0
C A:GLY17 4.0 15.7 1.0
O A:HOH684 4.2 33.2 1.0
CA A:LYS20 4.3 11.6 1.0
CA A:GLY21 4.3 14.2 1.0
OG A:SER18 4.3 13.8 1.0
C A:SER18 4.3 17.2 1.0
C A:LYS20 4.4 13.4 1.0
O A:ALA15 4.4 11.0 1.0
CB A:LYS20 4.4 14.2 1.0
C A:PRO16 4.6 12.0 1.0
CA A:SER18 4.6 11.9 1.0
O A:GLY19 4.7 11.7 1.0
CA A:PRO16 4.8 17.2 1.0
O A:HOH437 4.9 35.3 1.0
O A:GLY17 4.9 17.2 1.0
O2G A:ATP301 4.9 37.8 0.3

Chlorine binding site 3 out of 3 in 6zjd

Go back to Chlorine Binding Sites List in 6zjd
Chlorine binding site 3 out of 3 in the Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor Atp


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 Human Adenylate Kinase 3, AK3, in Complex with Inhibitor Atp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl307

b:34.8
occ:1.00
O A:HOH754 3.1 46.0 1.0
NH1 A:ARG128 3.2 16.8 1.0
ND2 A:ASN139 3.3 18.3 1.0
CB A:ASN139 3.9 15.3 1.0
O A:HOH402 4.0 26.4 1.0
CD A:ARG128 4.0 21.8 1.0
CG A:ARG128 4.1 17.2 1.0
CG A:ASN139 4.1 11.1 1.0
CB A:ARG128 4.1 16.2 1.0
CG1 A:VAL137 4.3 13.3 1.0
CZ A:ARG128 4.3 18.2 1.0
O A:HOH644 4.4 35.5 1.0
NE A:ARG128 4.7 20.6 1.0
CA A:ARG128 4.7 12.4 1.0
CA A:ASN139 4.8 12.1 1.0
O A:TYR138 4.9 16.7 1.0

Reference:

P.Rogne, B.Dulko-Smith, J.Goodman, M.Rosselin, C.Grundstrom, C.Hedberg, K.Nam, A.E.Sauer-Eriksson, M.Wolf-Watz. Structural Basis For Gtp Versus Atp Selectivity in the Nmp Kinase AK3. Biochemistry V. 59 3570 2020.
ISSN: ISSN 0006-2960
PubMed: 32822537
DOI: 10.1021/ACS.BIOCHEM.0C00549
Page generated: Sat Dec 12 14:47:08 2020

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