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Chlorine in PDB 4a57: Crystal Structure of Toxoplasma Gondii Nucleoside Triphosphate Diphosphohydrolase 3 (NTPDASE3)

Enzymatic activity of Crystal Structure of Toxoplasma Gondii Nucleoside Triphosphate Diphosphohydrolase 3 (NTPDASE3)

All present enzymatic activity of Crystal Structure of Toxoplasma Gondii Nucleoside Triphosphate Diphosphohydrolase 3 (NTPDASE3):
3.6.1.15;

Protein crystallography data

The structure of Crystal Structure of Toxoplasma Gondii Nucleoside Triphosphate Diphosphohydrolase 3 (NTPDASE3), PDB code: 4a57 was solved by U.Krug, M.Zebisch, N.Straeter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.43 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 88.960, 165.940, 97.510, 90.00, 97.03, 90.00
R / Rfree (%) 17.41 / 21.03

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Toxoplasma Gondii Nucleoside Triphosphate Diphosphohydrolase 3 (NTPDASE3) (pdb code 4a57). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Toxoplasma Gondii Nucleoside Triphosphate Diphosphohydrolase 3 (NTPDASE3), PDB code: 4a57:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4a57

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Chlorine binding site 1 out of 4 in the Crystal Structure of Toxoplasma Gondii Nucleoside Triphosphate Diphosphohydrolase 3 (NTPDASE3)


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 Toxoplasma Gondii Nucleoside Triphosphate Diphosphohydrolase 3 (NTPDASE3) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1630

b:32.6
occ:1.00
 O A:HOH2330 3.2 30.5 1.0
CG A:GLN476 3.2 18.9 1.0
N A:GLU472 3.3 16.6 1.0
N B:VAL407 3.3 28.4 1.0
CA B:LYS406 3.7 27.0 1.0
CG2 B:VAL407 3.7 30.4 1.0
CB A:GLN476 3.8 18.5 1.0
N A:SER473 3.9 18.8 1.0
C B:LYS406 4.0 32.8 1.0
CA A:GLU472 4.0 17.0 1.0
CB A:GLU472 4.1 18.7 1.0
O B:PHE405 4.1 27.9 1.0
CD A:GLN476 4.2 39.4 1.0
CB B:VAL407 4.2 30.2 1.0
CB A:SER473 4.3 22.9 1.0
C A:GLU472 4.3 20.7 1.0
C A:PHE471 4.3 19.6 1.0
CA B:VAL407 4.3 27.1 1.0
CB B:LYS406 4.3 30.2 1.0
CA A:PHE471 4.4 16.6 1.0
NE2 A:GLN476 4.4 35.1 1.0
CG B:LYS406 4.4 39.9 1.0
CA A:SER473 4.7 19.2 1.0
N B:LYS406 4.8 26.1 1.0
CG A:PRO459 4.8 21.2 1.0
CD1 A:PHE471 4.8 22.4 1.0
C B:PHE405 4.9 28.9 1.0
CB A:PHE471 4.9 18.0 1.0
CG A:GLU472 4.9 24.9 1.0
OE1 A:GLU472 4.9 28.5 1.0

Chlorine binding site 2 out of 4 in 4a57

Go back to Chlorine Binding Sites List in 4a57
Chlorine binding site 2 out of 4 in the Crystal Structure of Toxoplasma Gondii Nucleoside Triphosphate Diphosphohydrolase 3 (NTPDASE3)


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 Toxoplasma Gondii Nucleoside Triphosphate Diphosphohydrolase 3 (NTPDASE3) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1631

b:29.9
occ:0.50
 NH1 A:ARG313 3.2 24.4 1.0
N A:ARG313 3.2 24.6 1.0
CG A:ARG313 3.4 21.4 1.0
CB A:ARG313 3.4 23.6 1.0
CB A:PRO311 3.5 22.3 1.0
CL A:CL1632 3.5 36.3 0.5
O A:HOH2210 3.6 28.3 1.0
CD A:ARG313 3.6 27.8 1.0
N A:GLU312 3.7 23.0 1.0
CA A:ARG313 3.9 24.5 1.0
C A:GLU312 4.2 27.7 1.0
C A:PRO311 4.2 24.2 1.0
CZ A:ARG313 4.2 40.2 1.0
CA A:GLU312 4.3 23.8 1.0
CA A:PRO311 4.4 20.5 1.0
NE A:ARG313 4.4 29.6 1.0
CG A:PRO311 4.4 26.8 1.0
CB A:GLU312 4.4 26.4 1.0

Chlorine binding site 3 out of 4 in 4a57

Go back to Chlorine Binding Sites List in 4a57
Chlorine binding site 3 out of 4 in the Crystal Structure of Toxoplasma Gondii Nucleoside Triphosphate Diphosphohydrolase 3 (NTPDASE3)


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 Toxoplasma Gondii Nucleoside Triphosphate Diphosphohydrolase 3 (NTPDASE3) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1632

b:36.3
occ:0.50
 N A:GLU312 3.5 23.0 1.0
CL A:CL1631 3.5 29.9 0.5
CB A:PRO311 3.6 22.3 1.0
CA A:PRO311 3.7 20.5 1.0
O A:HOH2210 3.8 28.3 1.0
CE2 A:PHE611 3.9 21.9 1.0
CD2 A:PHE611 4.0 20.8 1.0
C A:PRO311 4.1 24.2 1.0
CG A:GLU312 4.2 39.9 1.0
CB A:GLU312 4.3 26.4 1.0
NH1 A:ARG308 4.3 54.6 1.0
CA A:GLU312 4.5 23.8 1.0
O A:HOH2204 4.8 19.3 1.0

Chlorine binding site 4 out of 4 in 4a57

Go back to Chlorine Binding Sites List in 4a57
Chlorine binding site 4 out of 4 in the Crystal Structure of Toxoplasma Gondii Nucleoside Triphosphate Diphosphohydrolase 3 (NTPDASE3)


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 Toxoplasma Gondii Nucleoside Triphosphate Diphosphohydrolase 3 (NTPDASE3) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1630

b:34.0
occ:1.00
 N C:GLU472 3.1 21.7 1.0
O C:HOH2278 3.2 32.9 1.0
N D:VAL407 3.3 32.3 1.0
CG C:GLN476 3.5 30.1 1.0
CA D:LYS406 3.7 31.4 1.0
CB C:GLU472 3.7 23.8 1.0
CG2 D:VAL407 3.8 35.9 1.0
CA C:GLU472 3.8 21.9 1.0
N C:SER473 3.9 20.4 1.0
C D:LYS406 4.0 35.6 1.0
CB C:GLN476 4.1 19.3 1.0
O D:PHE405 4.2 34.1 1.0
C C:GLU472 4.2 24.3 1.0
C C:PHE471 4.2 25.1 1.0
CB D:VAL407 4.2 36.2 1.0
CA C:PHE471 4.3 20.8 1.0
CB D:LYS406 4.3 33.3 1.0
CD C:GLN476 4.4 42.4 1.0
CA D:VAL407 4.4 32.2 1.0
NE2 C:GLN476 4.4 32.3 1.0
CG D:LYS406 4.5 38.8 1.0
CG C:GLU472 4.5 32.7 1.0
CB C:SER473 4.6 24.0 1.0
CG C:PRO459 4.7 25.3 1.0
N D:LYS406 4.8 31.0 1.0
CA C:SER473 4.8 20.9 1.0
CB C:PHE471 4.8 22.1 1.0
C D:PHE405 4.9 34.2 1.0
OE1 C:GLU472 4.9 33.7 1.0

Reference:

U.Krug, M.Zebisch, M.Krauss, N.Straeter. Structural Insight Into the Activation Mechanism of Toxoplasma Gondii Nucleoside Triphosphate Diphosphohydrolases By Disulfide Reduction. J.Biol.Chem. V. 287 3051 2012.
ISSN: ISSN 0021-9258
PubMed: 22130673
DOI: 10.1074/JBC.M111.294348
Page generated: Fri Jul 11 12:43:51 2025

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