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Chlorine in PDB 3a6l: E122Q Mutant Creatininase, Zn-Zn Type

Enzymatic activity of E122Q Mutant Creatininase, Zn-Zn Type

All present enzymatic activity of E122Q Mutant Creatininase, Zn-Zn Type:
3.5.2.10;

Protein crystallography data

The structure of E122Q Mutant Creatininase, Zn-Zn Type, PDB code: 3a6l was solved by Y.Nakajima, K.Yamashita, K.Ito, T.Yoshimoto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.00
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 164.400, 164.400, 164.600, 90.00, 90.00, 120.00
R / Rfree (%) 23.5 / 25.9

Other elements in 3a6l:

The structure of E122Q Mutant Creatininase, Zn-Zn Type also contains other interesting chemical elements:

Zinc (Zn) 12 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the E122Q Mutant Creatininase, Zn-Zn Type (pdb code 3a6l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the E122Q Mutant Creatininase, Zn-Zn Type, PDB code: 3a6l:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3a6l

Go back to Chlorine Binding Sites List in 3a6l
Chlorine binding site 1 out of 6 in the E122Q Mutant Creatininase, Zn-Zn Type


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of E122Q Mutant Creatininase, Zn-Zn Type within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:36.6
occ:1.00
 ZN A:ZN300 3.0 26.1 1.0
O A:HOH1157 3.3 47.7 1.0
ZN A:ZN301 3.3 24.9 1.0
ND1 A:HIS178 3.5 35.2 1.0
OE1 A:GLU34 4.1 20.4 1.0
N A:TYR121 4.2 29.6 1.0
OD2 A:ASP45 4.2 22.8 1.0
CB A:TYR121 4.2 39.7 1.0
O A:SER78 4.3 47.7 1.0
OD1 A:ASP45 4.3 21.4 1.0
CE1 A:HIS178 4.3 33.8 1.0
OE1 A:GLU183 4.5 24.9 1.0
OE2 A:GLU183 4.5 26.1 1.0
CG A:HIS178 4.6 33.5 1.0
CG A:ASP45 4.6 21.9 1.0
ND1 A:HIS120 4.7 23.3 1.0
CD A:GLU183 4.8 26.9 1.0
O A:GLY119 4.8 21.0 1.0
CB A:HIS178 4.8 34.0 1.0
NE2 A:HIS36 4.8 12.8 1.0
CA A:HIS120 4.8 25.4 1.0
CA A:TYR121 4.9 35.2 1.0
CA A:HIS178 4.9 35.3 1.0
CD A:GLU34 4.9 22.6 1.0

Chlorine binding site 2 out of 6 in 3a6l

Go back to Chlorine Binding Sites List in 3a6l
Chlorine binding site 2 out of 6 in the E122Q Mutant Creatininase, Zn-Zn Type


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of E122Q Mutant Creatininase, Zn-Zn Type within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:34.3
occ:1.00
 ZN B:ZN300 2.9 25.6 1.0
ZN B:ZN301 3.0 23.6 1.0
ND1 B:HIS178 3.5 27.2 1.0
OD2 B:ASP45 3.9 18.8 1.0
OE1 B:GLU34 4.0 19.1 1.0
OE2 B:GLU183 4.1 31.0 1.0
N B:TYR121 4.1 29.0 1.0
CE1 B:HIS178 4.2 25.5 1.0
OD1 B:ASP45 4.3 27.6 1.0
CB B:TYR121 4.4 36.6 1.0
CG B:ASP45 4.5 22.8 1.0
ND1 B:HIS120 4.5 23.1 1.0
OE1 B:GLU183 4.5 30.5 1.0
O B:SER78 4.5 45.2 1.0
CD B:GLU183 4.6 29.3 1.0
O B:GLY119 4.6 22.2 1.0
CG B:HIS178 4.6 28.6 1.0
CA B:HIS120 4.7 25.3 1.0
NE2 B:HIS36 4.7 21.6 1.0
CA B:TYR121 4.9 32.8 1.0
CB B:HIS178 4.9 29.1 1.0
C B:HIS120 5.0 27.0 1.0
CD B:GLU34 5.0 20.1 1.0

Chlorine binding site 3 out of 6 in 3a6l

Go back to Chlorine Binding Sites List in 3a6l
Chlorine binding site 3 out of 6 in the E122Q Mutant Creatininase, Zn-Zn Type


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of E122Q Mutant Creatininase, Zn-Zn Type within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:39.2
occ:1.00
 ZN C:ZN300 3.0 29.3 1.0
ZN C:ZN301 3.2 26.1 1.0
ND1 C:HIS178 3.6 27.2 1.0
OE1 C:GLU34 3.9 24.6 1.0
OD1 C:ASP45 4.1 22.7 1.0
N C:TYR121 4.1 28.3 1.0
OD2 C:ASP45 4.1 23.2 1.0
CB C:TYR121 4.2 35.3 1.0
CE1 C:HIS178 4.2 23.4 1.0
OE1 C:GLU183 4.4 28.0 1.0
CG C:ASP45 4.5 24.7 1.0
OE2 C:GLU183 4.6 27.9 1.0
ND1 C:HIS120 4.6 23.8 1.0
O C:SER78 4.6 47.6 1.0
O C:GLY119 4.6 22.6 1.0
NE2 C:HIS36 4.7 21.3 1.0
CG C:HIS178 4.7 30.0 1.0
CA C:HIS120 4.8 25.3 1.0
CD C:GLU183 4.8 29.4 1.0
CA C:TYR121 4.8 31.9 1.0
CD C:GLU34 4.9 25.4 1.0
OE2 C:GLU34 4.9 25.5 1.0
C C:HIS120 5.0 27.0 1.0

Chlorine binding site 4 out of 6 in 3a6l

Go back to Chlorine Binding Sites List in 3a6l
Chlorine binding site 4 out of 6 in the E122Q Mutant Creatininase, Zn-Zn Type


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of E122Q Mutant Creatininase, Zn-Zn Type within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:34.6
occ:1.00
 ZN D:ZN300 3.0 25.8 1.0
ZN D:ZN301 3.1 25.7 1.0
ND1 D:HIS178 3.5 24.0 1.0
OE1 D:GLU183 3.8 27.9 1.0
OD2 D:ASP45 4.1 16.6 1.0
OE1 D:GLU34 4.1 27.1 1.0
O D:HOH1420 4.1 50.0 1.0
CE1 D:HIS178 4.2 22.9 1.0
N D:TYR121 4.2 28.6 1.0
OD1 D:ASP45 4.3 24.2 1.0
CB D:TYR121 4.3 38.2 1.0
O D:HOH1158 4.4 41.4 1.0
CD D:GLU183 4.5 29.2 1.0
OE2 D:GLU183 4.5 30.6 1.0
CG D:ASP45 4.6 20.9 1.0
O D:SER78 4.6 42.7 1.0
O D:GLY119 4.6 24.3 1.0
CG D:HIS178 4.6 27.4 1.0
NE2 D:HIS36 4.6 23.0 1.0
ND1 D:HIS120 4.7 25.4 1.0
CA D:HIS120 4.8 26.9 1.0
CB D:HIS178 4.9 30.9 1.0
CA D:TYR121 4.9 33.4 1.0
CA D:HIS178 5.0 33.8 1.0

Chlorine binding site 5 out of 6 in 3a6l

Go back to Chlorine Binding Sites List in 3a6l
Chlorine binding site 5 out of 6 in the E122Q Mutant Creatininase, Zn-Zn Type


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of E122Q Mutant Creatininase, Zn-Zn Type within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl302

b:33.4
occ:1.00
 ZN E:ZN300 3.0 26.1 1.0
ZN E:ZN301 3.2 25.0 1.0
ND1 E:HIS178 3.5 30.6 1.0
OD2 E:ASP45 4.1 22.5 1.0
OD1 E:ASP45 4.1 18.4 1.0
N E:TYR121 4.1 30.0 1.0
OE1 E:GLU34 4.2 24.4 1.0
CB E:TYR121 4.2 40.2 1.0
CE1 E:HIS178 4.3 28.6 1.0
OE1 E:GLU183 4.4 26.8 1.0
OE2 E:GLU183 4.4 27.5 1.0
CG E:ASP45 4.5 22.2 1.0
O E:GLY119 4.6 25.9 1.0
O E:SER78 4.6 41.0 1.0
CG E:HIS178 4.6 29.2 1.0
CD E:GLU183 4.7 28.6 1.0
ND1 E:HIS120 4.7 25.1 1.0
CA E:HIS120 4.7 26.9 1.0
NE2 E:HIS36 4.7 19.6 1.0
CB E:HIS178 4.9 31.4 1.0
CA E:TYR121 4.9 34.7 1.0
CA E:HIS178 4.9 32.6 1.0
C E:HIS120 5.0 28.8 1.0

Chlorine binding site 6 out of 6 in 3a6l

Go back to Chlorine Binding Sites List in 3a6l
Chlorine binding site 6 out of 6 in the E122Q Mutant Creatininase, Zn-Zn Type


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of E122Q Mutant Creatininase, Zn-Zn Type within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl302

b:34.2
occ:1.00
 ZN F:ZN300 2.9 27.6 1.0
ZN F:ZN301 3.0 24.3 1.0
ND1 F:HIS178 3.4 34.4 1.0
CE1 F:HIS178 4.0 32.6 1.0
OE1 F:GLU34 4.0 22.3 1.0
OE1 F:GLU183 4.0 33.0 1.0
OD2 F:ASP45 4.0 22.2 1.0
OD1 F:ASP45 4.1 26.5 1.0
N F:TYR121 4.2 29.6 1.0
CB F:TYR121 4.4 39.0 1.0
OE2 F:GLU183 4.5 31.6 1.0
CG F:ASP45 4.5 21.1 1.0
O F:GLY119 4.5 23.2 1.0
CG F:HIS178 4.6 35.0 1.0
CD F:GLU183 4.6 32.1 1.0
NE2 F:HIS36 4.6 22.6 1.0
ND1 F:HIS120 4.7 25.9 1.0
CA F:HIS120 4.8 25.8 1.0
O F:SER78 4.8 42.5 1.0
CA F:TYR121 5.0 34.5 1.0
CD F:GLU34 5.0 24.1 1.0
O F:GLU177 5.0 49.4 1.0
CB F:HIS178 5.0 36.6 1.0

Reference:

K.Yamashita, Y.Nakajima, H.Matsushita, Y.Nishiya, R.Yamazawa, Y.F.Wu, F.Matsubara, H.Oyama, K.Ito, T.Yoshimoto. Substitution of GLU122 By Glutamine Revealed the Function of the Second Water Molecule As A Proton Donor in the Binuclear Metal Enzyme Creatininase J.Mol.Biol. V. 396 1081 2010.
ISSN: ISSN 0022-2836
PubMed: 20043918
DOI: 10.1016/J.JMB.2009.12.045
Page generated: Sat Jul 20 15:44:08 2024

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