Chlorine in PDB 6ehh: Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588

Enzymatic activity of Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588

All present enzymatic activity of Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588:
3.6.1.55; 3.6.1.56;

Protein crystallography data

The structure of Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588, PDB code: 6ehh was solved by R.Gustafsson, M.Narwal, A.-S.Jemth, I.Almlof, U.Warpman Berglund, T.Helleday, P.Stenmark, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.40 / 2.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.673, 142.088, 58.750, 90.00, 107.52, 90.00
R / Rfree (%) 24.9 / 29.9

Other elements in 6ehh:

The structure of Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588 also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Copper (Cu) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588 (pdb code 6ehh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588, PDB code: 6ehh:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 6ehh

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Chlorine binding site 1 out of 8 in the Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588


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 Mouse MTH1 Mutant L116M with Inhibitor TH588 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:31.6
occ:1.00
CL1 A:2GE201 0.0 31.6 1.0
C09 A:2GE201 1.8 30.3 1.0
C11 A:2GE201 2.8 29.7 1.0
C08 A:2GE201 2.8 30.0 1.0
CL2 A:2GE201 3.1 30.6 1.0
C3 A:GOL209 3.4 38.9 1.0
O2 A:GOL209 3.5 39.0 1.0
O3 A:GOL209 3.5 38.9 1.0
O1 A:NO3202 3.6 28.2 1.0
C1 A:GOL209 3.6 38.4 1.0
C2 A:GOL209 3.7 38.9 1.0
C07 A:2GE201 4.1 29.9 1.0
C05 A:2GE201 4.1 29.2 1.0
CE2 A:TYR7 4.1 28.5 1.0
CE A:MET81 4.1 31.1 1.0
NZ A:LYS23 4.1 28.6 1.0
CD2 A:TYR7 4.2 28.2 1.0
CD2 A:PHE27 4.3 29.9 1.0
N A:NO3202 4.5 28.2 1.0
C06 A:2GE201 4.6 29.5 1.0
O A:PHE27 4.6 29.0 1.0
O1 A:GOL209 4.9 38.7 1.0
CB A:PHE27 4.9 29.6 1.0

Chlorine binding site 2 out of 8 in 6ehh

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Chlorine binding site 2 out of 8 in the Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588


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 Mouse MTH1 Mutant L116M with Inhibitor TH588 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:30.6
occ:1.00
CL2 A:2GE201 0.0 30.6 1.0
C11 A:2GE201 1.8 29.7 1.0
C09 A:2GE201 2.7 30.3 1.0
C05 A:2GE201 2.8 29.2 1.0
CL1 A:2GE201 3.1 31.6 1.0
C04 A:2GE201 3.2 28.4 1.0
C13 A:2GE201 3.2 27.7 1.0
CD2 A:PHE27 3.5 29.9 1.0
NE1 A:TRP117 3.6 22.1 1.0
CE2 A:PHE27 3.7 30.0 1.0
O A:HOH328 3.8 31.3 1.0
CZ2 A:TRP117 3.9 22.5 1.0
CE2 A:TRP117 3.9 22.3 1.0
C08 A:2GE201 4.1 30.0 1.0
CE A:MET81 4.1 31.1 1.0
C06 A:2GE201 4.1 29.5 1.0
N03 A:2GE201 4.2 27.8 1.0
C17 A:2GE201 4.3 27.4 1.0
C14 A:2GE201 4.3 27.4 1.0
CD1 A:TRP117 4.6 22.2 1.0
C07 A:2GE201 4.6 29.9 1.0
O1 A:NO3202 4.6 28.2 1.0
O A:PHE27 4.6 29.0 1.0
ND2 A:ASN33 4.7 20.5 1.0
CG A:PHE27 4.7 29.7 1.0
SD A:MET81 4.8 30.8 1.0
CH2 A:TRP117 4.9 22.5 1.0
CD2 A:TRP117 4.9 22.2 1.0
C16 A:2GE201 5.0 27.2 1.0
CZ A:PHE27 5.0 30.1 1.0

Chlorine binding site 3 out of 8 in 6ehh

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Chlorine binding site 3 out of 8 in the Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588


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 Mouse MTH1 Mutant L116M with Inhibitor TH588 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:31.9
occ:1.00
CL1 B:2GE201 0.0 31.9 1.0
C09 B:2GE201 1.8 32.0 1.0
C11 B:2GE201 2.7 32.3 1.0
C08 B:2GE201 2.8 31.6 1.0
CL2 B:2GE201 3.1 34.9 1.0
O2 B:NO3203 3.6 36.5 1.0
NZ B:LYS23 3.8 25.4 1.0
C05 B:2GE201 4.1 32.0 1.0
C07 B:2GE201 4.1 31.7 1.0
N B:NO3203 4.1 36.3 1.0
CE2 B:TYR7 4.1 22.5 1.0
CD2 B:PHE27 4.2 30.0 1.0
CD2 B:TYR7 4.2 22.7 1.0
CE B:MET81 4.5 31.4 1.0
O B:PHE27 4.6 28.2 1.0
C06 B:2GE201 4.6 31.7 1.0
O1 B:NO3203 4.6 36.1 1.0
O3 B:NO3203 4.7 36.8 1.0
O B:HOH314 4.8 14.5 1.0
CE2 B:PHE27 4.8 30.1 1.0

Chlorine binding site 4 out of 8 in 6ehh

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Chlorine binding site 4 out of 8 in the Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588


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 Mouse MTH1 Mutant L116M with Inhibitor TH588 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:34.9
occ:1.00
CL2 B:2GE201 0.0 34.9 1.0
C11 B:2GE201 1.8 32.3 1.0
C09 B:2GE201 2.7 32.0 1.0
C05 B:2GE201 2.8 32.0 1.0
CL1 B:2GE201 3.1 31.9 1.0
C13 B:2GE201 3.2 31.5 1.0
C04 B:2GE201 3.2 31.8 1.0
NE1 B:TRP117 3.5 21.2 1.0
CE2 B:PHE27 3.7 30.1 1.0
CZ2 B:TRP117 3.7 21.1 1.0
CE2 B:TRP117 3.7 21.1 1.0
O B:HOH314 3.7 14.5 1.0
CD2 B:PHE27 3.8 30.0 1.0
CE B:MET81 4.0 31.4 1.0
C08 B:2GE201 4.0 31.6 1.0
C06 B:2GE201 4.1 31.7 1.0
N03 B:2GE201 4.2 31.4 1.0
C14 B:2GE201 4.3 31.2 1.0
ND2 B:ASN33 4.3 19.2 1.0
CD1 B:TRP117 4.4 21.1 1.0
C18 B:2GE201 4.5 31.4 1.0
C07 B:2GE201 4.6 31.7 1.0
O B:PHE27 4.6 28.2 1.0
CH2 B:TRP117 4.7 21.2 1.0
CD2 B:TRP117 4.8 21.0 1.0
CZ B:PHE27 4.9 30.0 1.0
C16 B:2GE201 4.9 31.4 1.0
N15 B:2GE201 5.0 31.3 1.0
O3 B:NO3203 5.0 36.8 1.0

Chlorine binding site 5 out of 8 in 6ehh

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Chlorine binding site 5 out of 8 in the Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588


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 Mouse MTH1 Mutant L116M with Inhibitor TH588 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:31.4
occ:1.00
CL1 C:2GE201 0.0 31.4 1.0
C09 C:2GE201 1.8 30.2 1.0
C11 C:2GE201 2.7 30.1 1.0
C08 C:2GE201 2.8 29.9 1.0
CL2 C:2GE201 3.1 32.2 1.0
O2 C:NO3205 3.1 28.3 1.0
O C:HOH363 3.4 31.3 1.0
NZ C:LYS23 3.7 26.5 1.0
C05 C:2GE201 4.1 29.2 1.0
C07 C:2GE201 4.1 29.5 1.0
N C:NO3205 4.2 28.4 1.0
CE2 C:TYR7 4.3 25.0 1.0
O C:PHE27 4.3 24.2 1.0
CD2 C:TYR7 4.3 25.1 1.0
CE C:MET81 4.3 33.9 1.0
CD2 C:PHE27 4.4 26.6 1.0
O1 C:NO3205 4.5 28.8 1.0
C06 C:2GE201 4.6 29.0 1.0
CB C:PHE27 4.9 26.1 1.0

Chlorine binding site 6 out of 8 in 6ehh

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Chlorine binding site 6 out of 8 in the Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588


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 Mouse MTH1 Mutant L116M with Inhibitor TH588 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:32.2
occ:1.00
CL2 C:2GE201 0.0 32.2 1.0
C11 C:2GE201 1.8 30.1 1.0
C09 C:2GE201 2.7 30.2 1.0
C05 C:2GE201 2.8 29.2 1.0
CL1 C:2GE201 3.1 31.4 1.0
C13 C:2GE201 3.2 27.9 1.0
C04 C:2GE201 3.2 28.1 1.0
NE1 C:TRP117 3.4 21.1 1.0
CZ2 C:TRP117 3.6 21.1 1.0
CE2 C:TRP117 3.6 21.1 1.0
CD2 C:PHE27 3.9 26.6 1.0
C08 C:2GE201 4.0 29.9 1.0
CE C:MET81 4.1 33.9 1.0
C06 C:2GE201 4.1 29.0 1.0
CE2 C:PHE27 4.1 26.9 1.0
C18 C:2GE201 4.2 27.5 1.0
N03 C:2GE201 4.2 27.1 1.0
C14 C:2GE201 4.3 27.7 1.0
O C:PHE27 4.3 24.2 1.0
CD1 C:TRP117 4.4 21.0 1.0
O2 C:NO3205 4.4 28.3 1.0
ND2 C:ASN33 4.5 18.7 1.0
C07 C:2GE201 4.6 29.5 1.0
CH2 C:TRP117 4.6 21.2 1.0
CD2 C:TRP117 4.7 21.2 1.0
C16 C:2GE201 4.9 27.6 1.0
CG C:PHE27 5.0 26.5 1.0

Chlorine binding site 7 out of 8 in 6ehh

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Chlorine binding site 7 out of 8 in the Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl201

b:29.9
occ:1.00
CL1 D:2GE201 0.0 29.9 1.0
C09 D:2GE201 1.8 28.2 1.0
C11 D:2GE201 2.7 28.1 1.0
C08 D:2GE201 2.8 28.0 1.0
CL2 D:2GE201 3.1 29.7 1.0
O2 D:NO3203 3.4 33.1 1.0
NZ D:LYS23 3.9 25.5 1.0
C05 D:2GE201 4.0 27.5 1.0
C07 D:2GE201 4.0 27.9 1.0
CE2 D:TYR7 4.2 28.3 1.0
CD2 D:TYR7 4.2 28.1 1.0
CE D:MET81 4.3 28.7 1.0
N D:NO3203 4.4 33.3 1.0
CD2 D:PHE27 4.4 27.3 1.0
C06 D:2GE201 4.6 27.8 1.0
O3 D:NO3203 4.6 32.6 1.0
O D:PHE27 4.7 26.1 1.0
O D:HOH308 4.9 14.7 1.0

Chlorine binding site 8 out of 8 in 6ehh

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Chlorine binding site 8 out of 8 in the Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Mouse MTH1 Mutant L116M with Inhibitor TH588 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl201

b:29.7
occ:1.00
CL2 D:2GE201 0.0 29.7 1.0
C11 D:2GE201 1.8 28.1 1.0
C09 D:2GE201 2.7 28.2 1.0
C05 D:2GE201 2.8 27.5 1.0
CL1 D:2GE201 3.1 29.9 1.0
C04 D:2GE201 3.2 26.9 1.0
C13 D:2GE201 3.2 26.4 1.0
O D:HOH308 3.6 14.7 1.0
NE1 D:TRP117 3.7 22.9 1.0
CE2 D:PHE27 3.8 27.4 1.0
CD2 D:PHE27 3.8 27.3 1.0
CE2 D:TRP117 3.9 23.1 1.0
CZ2 D:TRP117 3.9 23.5 1.0
CE D:MET81 4.0 28.7 1.0
C08 D:2GE201 4.1 28.0 1.0
C06 D:2GE201 4.1 27.8 1.0
O2 D:NO3203 4.1 33.1 1.0
N03 D:2GE201 4.2 26.4 1.0
C14 D:2GE201 4.3 26.1 1.0
ND2 D:ASN33 4.3 18.9 1.0
C18 D:2GE201 4.4 26.1 1.0
O D:PHE27 4.5 26.1 1.0
CD1 D:TRP117 4.5 22.7 1.0
C07 D:2GE201 4.6 27.9 1.0
CH2 D:TRP117 4.9 23.4 1.0
CD2 D:TRP117 4.9 23.0 1.0
CZ D:PHE27 5.0 27.4 1.0
CG D:PHE27 5.0 26.8 1.0

Reference:

M.Narwal, A.S.Jemth, R.Gustafsson, I.Almlof, U.Warpman Berglund, T.Helleday, P.Stenmark. Crystal Structures and Inhibitor Interactions of Mouse and Dog MTH1 Reveal Species-Specific Differences in Affinity. Biochemistry V. 57 593 2018.
ISSN: ISSN 1520-4995
PubMed: 29281266
DOI: 10.1021/ACS.BIOCHEM.7B01163
Page generated: Sat Dec 12 12:55:18 2020

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