Atomistry » Chlorine » PDB 5syw-5t6k » 5t0l
Atomistry »
  Chlorine »
    PDB 5syw-5t6k »
      5t0l »

Chlorine in PDB 5t0l: Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf and 5-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Pyrimidine-2, 4-Diamine (Trc-15)

Enzymatic activity of Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf and 5-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Pyrimidine-2, 4-Diamine (Trc-15)

All present enzymatic activity of Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf and 5-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Pyrimidine-2, 4-Diamine (Trc-15):
1.5.1.3; 2.1.1.45;

Protein crystallography data

The structure of Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf and 5-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Pyrimidine-2, 4-Diamine (Trc-15), PDB code: 5t0l was solved by S.B.Thomas, Z.Chen, H.Lu, Y.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 109.93 / 3.13
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.277, 143.983, 170.214, 90.00, 90.00, 90.00
R / Rfree (%) 25.3 / 27.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf and 5-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Pyrimidine-2, 4-Diamine (Trc-15) (pdb code 5t0l). 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 Ts-Dhfr Complexed with Nadph, Dump, Pddf and 5-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Pyrimidine-2, 4-Diamine (Trc-15), PDB code: 5t0l:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5t0l

Go back to Chlorine Binding Sites List in 5t0l
Chlorine binding site 1 out of 4 in the Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf and 5-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Pyrimidine-2, 4-Diamine (Trc-15)


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 Ts-Dhfr Complexed with Nadph, Dump, Pddf and 5-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Pyrimidine-2, 4-Diamine (Trc-15) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl704

b:32.9
occ:0.60
 CL1 A:73X704 0.0 32.9 0.6
C2 A:73X704 1.8 31.0 0.6
C3 A:73X704 2.7 31.1 0.6
C1 A:73X704 2.8 30.2 0.6
CL A:73X704 3.1 35.0 0.6
CD A:PRO88 3.5 79.1 1.0
CG A:PRO88 3.6 79.9 1.0
CD2 A:PHE91 3.8 99.5 1.0
CG A:PHE91 3.8 99.9 1.0
CB A:PHE91 3.9 96.3 1.0
C4 A:73X704 4.0 29.7 0.6
CE1 A:PHE32 4.0 81.3 1.0
C A:73X704 4.1 29.2 0.6
CE2 A:PHE91 4.4 99.9 1.0
CD1 A:PHE91 4.5 0.7 1.0
C5 A:73X704 4.6 28.6 0.6
CZ A:PHE32 4.7 82.5 1.0
N A:PRO88 4.8 81.0 1.0
CD1 A:PHE32 4.9 80.1 1.0

Chlorine binding site 2 out of 4 in 5t0l

Go back to Chlorine Binding Sites List in 5t0l
Chlorine binding site 2 out of 4 in the Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf and 5-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Pyrimidine-2, 4-Diamine (Trc-15)


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 Ts-Dhfr Complexed with Nadph, Dump, Pddf and 5-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Pyrimidine-2, 4-Diamine (Trc-15) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl704

b:35.0
occ:0.60
 CL A:73X704 0.0 35.0 0.6
C3 A:73X704 1.8 31.1 0.6
C2 A:73X704 2.7 31.0 0.6
C4 A:73X704 2.8 29.7 0.6
CD A:PRO88 2.8 79.1 1.0
CL1 A:73X704 3.1 32.9 0.6
CA A:MET87 3.6 76.4 1.0
CG A:PRO88 3.9 79.9 1.0
O A:SER86 3.9 74.5 1.0
N A:PRO88 3.9 81.0 1.0
C1 A:73X704 4.0 30.2 0.6
C5 A:73X704 4.1 28.6 0.6
C A:MET87 4.3 78.4 1.0
N A:MET87 4.3 75.3 1.0
CB A:MET87 4.4 75.4 1.0
C A:SER86 4.4 75.2 1.0
CG A:MET87 4.4 77.2 1.0
C A:73X704 4.5 29.2 0.6

Chlorine binding site 3 out of 4 in 5t0l

Go back to Chlorine Binding Sites List in 5t0l
Chlorine binding site 3 out of 4 in the Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf and 5-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Pyrimidine-2, 4-Diamine (Trc-15)


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 Ts-Dhfr Complexed with Nadph, Dump, Pddf and 5-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Pyrimidine-2, 4-Diamine (Trc-15) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl704

b:35.1
occ:0.60
 CL1 B:73X704 0.0 35.1 0.6
C2 B:73X704 1.8 32.0 0.6
C1 B:73X704 2.7 31.0 0.6
C3 B:73X704 2.8 31.9 0.6
CD B:PRO88 2.9 94.8 1.0
CG B:PRO88 3.2 94.3 1.0
CL B:73X704 3.2 35.6 0.6
C4 B:73X704 4.0 30.5 0.6
C B:73X704 4.0 29.9 0.6
N B:PRO88 4.3 95.3 1.0
CD2 B:PHE91 4.5 0.1 1.0
CE1 B:PHE32 4.5 0.3 1.0
C5 B:73X704 4.6 29.4 0.6
CB B:PRO88 4.6 95.0 1.0
CZ B:PHE32 4.6 0.5 1.0
CA B:MET87 4.7 94.8 1.0

Chlorine binding site 4 out of 4 in 5t0l

Go back to Chlorine Binding Sites List in 5t0l
Chlorine binding site 4 out of 4 in the Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf and 5-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Pyrimidine-2, 4-Diamine (Trc-15)


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 Ts-Dhfr Complexed with Nadph, Dump, Pddf and 5-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Pyrimidine-2, 4-Diamine (Trc-15) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl704

b:35.6
occ:0.60
 CL B:73X704 0.0 35.6 0.6
C3 B:73X704 1.8 31.9 0.6
C4 B:73X704 2.8 30.5 0.6
C2 B:73X704 2.8 32.0 0.6
CL1 B:73X704 3.2 35.1 0.6
O B:SER86 3.7 96.3 1.0
C5 B:73X704 4.1 29.4 0.6
C1 B:73X704 4.1 31.0 0.6
CD B:PRO88 4.1 94.8 1.0
CD1 B:LEU23 4.4 64.5 1.0
CG B:LEU23 4.4 64.0 1.0
C B:SER86 4.5 95.6 1.0
C B:73X704 4.6 29.9 0.6
CA B:MET87 4.7 94.8 1.0
N B:MET87 4.9 95.1 1.0

Reference:

M.E.Welsch, J.Zhou, Y.Gao, Y.Yan, G.Porter, G.Agnihotri, Y.Li, H.Lu, Z.Chen, S.B.Thomas. Discovery of Potent and Selective Leads Against Toxoplasma Gondii Dihydrofolate Reductase Via Structure-Based Design. Acs Med Chem Lett V. 7 1124 2016.
ISSN: ISSN 1948-5875
PubMed: 27994750
DOI: 10.1021/ACSMEDCHEMLETT.6B00328
Page generated: Fri Jul 26 17:14:34 2024

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy