Chlorine in PDB 6hnc: Trypanosoma Brucei PTR1 in Complex with Cycloguanil

Protein crystallography data

The structure of Trypanosoma Brucei PTR1 in Complex with Cycloguanil, PDB code: 6hnc was solved by G.Landi, C.Pozzi, S.Mangani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 66.51 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 74.788, 90.159, 83.020, 90.00, 115.77, 90.00
R / Rfree (%) 17.5 / 20.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Trypanosoma Brucei PTR1 in Complex with Cycloguanil (pdb code 6hnc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Trypanosoma Brucei PTR1 in Complex with Cycloguanil, PDB code: 6hnc:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6hnc

Go back to Chlorine Binding Sites List in 6hnc
Chlorine binding site 1 out of 3 in the Trypanosoma Brucei PTR1 in Complex with Cycloguanil


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Trypanosoma Brucei PTR1 in Complex with Cycloguanil within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:37.4
occ:0.65
CL17 A:1CY302 0.0 37.4 0.7
C14 A:1CY302 1.8 30.9 0.7
C15 A:1CY302 2.7 29.7 0.7
C13 A:1CY302 2.7 31.8 0.7
CE2 A:TRP221 3.6 32.7 1.0
CG1 A:VAL206 3.7 18.5 0.5
CD2 A:TRP221 3.8 30.7 1.0
NE1 A:TRP221 3.9 29.5 1.0
CD2 A:LEU209 3.9 25.8 1.0
CG A:TRP221 4.0 27.5 1.0
C12 A:1CY302 4.0 28.0 0.7
C16 A:1CY302 4.1 31.0 0.7
CD1 A:TRP221 4.1 30.8 1.0
CZ2 A:TRP221 4.1 34.6 1.0
CE A:MET213 4.2 41.9 1.0
CE3 A:TRP221 4.2 29.6 1.0
CH2 A:TRP221 4.5 31.8 1.0
C11 A:1CY302 4.6 27.2 0.7
CZ3 A:TRP221 4.6 34.3 1.0
CD A:PRO210 4.7 34.0 1.0
CG2 A:VAL206 4.8 21.0 0.5
CB A:TRP221 4.9 24.5 1.0
CB A:VAL206 4.9 18.4 0.5
O A:HOH473 4.9 47.4 1.0
SD A:MET213 5.0 35.6 1.0

Chlorine binding site 2 out of 3 in 6hnc

Go back to Chlorine Binding Sites List in 6hnc
Chlorine binding site 2 out of 3 in the Trypanosoma Brucei PTR1 in Complex with Cycloguanil


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Trypanosoma Brucei PTR1 in Complex with Cycloguanil within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:30.8
occ:0.65
CL17 B:1CY302 0.0 30.8 0.7
C14 B:1CY302 1.8 28.6 0.7
C13 B:1CY302 2.6 27.1 0.7
C15 B:1CY302 2.8 26.1 0.7
CD2 B:LEU209 3.6 29.1 1.0
NE1 B:TRP221 3.6 30.4 1.0
CE2 B:TRP221 3.7 30.1 1.0
CD2 B:TRP221 3.9 28.0 1.0
CD1 B:TRP221 3.9 26.4 1.0
C12 B:1CY302 3.9 25.9 0.7
CG B:TRP221 4.0 24.8 1.0
CG1 B:VAL206 4.0 15.6 0.5
C16 B:1CY302 4.0 25.6 0.7
CE B:MET213 4.1 30.0 1.0
CZ2 B:TRP221 4.2 31.6 1.0
C11 B:1CY302 4.5 22.3 0.7
CE3 B:TRP221 4.5 30.4 1.0
O B:HOH532 4.6 43.6 1.0
CD B:PRO210 4.6 26.8 1.0
CH2 B:TRP221 4.7 29.9 1.0
CG2 B:VAL206 4.8 17.3 0.5
SD B:MET213 4.9 26.0 1.0
CZ3 B:TRP221 4.9 30.5 1.0
CB B:TRP221 4.9 21.6 1.0

Chlorine binding site 3 out of 3 in 6hnc

Go back to Chlorine Binding Sites List in 6hnc
Chlorine binding site 3 out of 3 in the Trypanosoma Brucei PTR1 in Complex with Cycloguanil


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Trypanosoma Brucei PTR1 in Complex with Cycloguanil within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:34.5
occ:0.65
CL17 D:1CY302 0.0 34.5 0.7
C14 D:1CY302 1.8 29.4 0.7
C13 D:1CY302 2.7 29.4 0.7
C15 D:1CY302 2.8 28.8 0.7
CE2 D:TRP221 3.8 34.3 1.0
CD2 D:LEU209 3.8 23.6 1.0
CD2 D:TRP221 3.9 32.4 1.0
NE1 D:TRP221 4.0 33.1 1.0
C12 D:1CY302 4.0 25.8 0.7
C16 D:1CY302 4.1 27.5 0.7
CG D:TRP221 4.1 27.9 1.0
CD1 D:TRP221 4.1 31.7 1.0
CZ2 D:TRP221 4.2 38.5 1.0
CG1 D:VAL206 4.2 16.4 0.3
CE3 D:TRP221 4.4 32.9 1.0
CG2 D:VAL206 4.5 16.5 0.3
CE D:MET213 4.5 27.0 1.0
C11 D:1CY302 4.6 24.4 0.7
CH2 D:TRP221 4.6 37.5 1.0
CZ3 D:TRP221 4.7 36.7 1.0
CD D:PRO210 4.9 35.2 1.0

Reference:

G.Landi, P.Linciano, C.Borsari, C.P.Bertolacini, C.B.Moraes, A.Cordeiro-Da-Silva, S.Gul, G.Witt, M.Kuzikov, M.P.Costi, C.Pozzi, S.Mangani. Structural Insights Into the Development of Cycloguanil Derivatives Astrypanosoma Bruceipteridine-Reductase-1 Inhibitors. Acs Infect Dis. V. 5 1105 2019.
ISSN: ESSN 2373-8227
PubMed: 31012301
DOI: 10.1021/ACSINFECDIS.8B00358
Page generated: Sat Dec 12 13:05:38 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy