Chlorine in PDB 6gcp: Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186)

Protein crystallography data

The structure of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186), PDB code: 6gcp was solved by C.Pozzi, G.Landi, S.Mangani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 67.48 / 1.52
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 74.869, 90.373, 82.933, 90.00, 115.68, 90.00
R / Rfree (%) 16.6 / 19.3

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Chlorine atom in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186) (pdb code 6gcp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 14 binding sites of Chlorine where determined in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186), PDB code: 6gcp:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 14 in 6gcp

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Chlorine binding site 1 out of 14 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186)


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 Inhibitor 2D (F186) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:50.1
occ:0.45
 CLS A:EUK302 0.0 50.1 0.5
CAO A:EUK302 1.8 43.8 0.5
CAQ A:EUK302 2.1 42.3 0.5
CLT A:EUK302 2.4 51.4 0.5
CAP A:EUK302 2.5 45.9 0.5
CAP A:EUK302 2.8 44.1 0.5
CAN A:EUK302 2.9 41.5 0.5
CLT A:EUK302 3.1 46.5 0.5
CAR A:EUK302 3.3 39.6 0.5
CG A:PRO210 3.3 31.5 1.0
CE A:MET213 3.5 32.9 1.0
CE2 A:PHE97 3.7 24.0 1.0
CAO A:EUK302 3.9 47.6 0.5
CB A:PRO210 4.0 28.9 1.0
CAQ A:EUK302 4.1 45.7 0.5
CAM A:EUK302 4.2 42.2 0.5
CD A:PRO210 4.2 28.4 1.0
O A:HOH558 4.3 48.9 1.0
CZ A:PHE97 4.4 21.3 1.0
CAM A:EUK302 4.5 38.4 0.5
O A:HOH544 4.6 56.0 1.0
CD2 A:PHE97 4.6 22.4 1.0
CAR A:EUK302 4.6 43.8 0.5
CAN A:EUK302 4.7 43.7 0.5
OE1 A:GLU217 5.0 35.1 0.6

Chlorine binding site 2 out of 14 in 6gcp

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Chlorine binding site 2 out of 14 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186)


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 Inhibitor 2D (F186) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:56.1
occ:0.45
 CLS A:EUK302 0.0 56.1 0.5
CAQ A:EUK302 1.8 45.7 0.5
CAO A:EUK302 1.8 47.6 0.5
CAP A:EUK302 2.5 44.1 0.5
CLT A:EUK302 2.7 46.5 0.5
CAN A:EUK302 2.8 43.7 0.5
CAP A:EUK302 2.8 45.9 0.5
CAR A:EUK302 2.9 43.8 0.5
SG A:CYS168 3.2 37.3 1.0
O D:HOH463 3.2 21.8 0.3
CLT A:EUK302 3.3 51.4 0.5
CZ2 A:TRP221 3.7 34.9 1.0
CB A:CYS168 3.7 22.8 1.0
CAO A:EUK302 3.9 43.8 0.5
CAQ A:EUK302 4.1 42.3 0.5
CAM A:EUK302 4.1 38.4 0.5
CAM A:EUK302 4.1 42.2 0.5
CE1 A:PHE171 4.2 18.6 1.0
O D:HOH463 4.3 28.6 0.7
CE2 A:TRP221 4.4 35.0 1.0
NE1 A:TRP221 4.4 35.2 1.0
CAN A:EUK302 4.5 41.5 0.5
CH2 A:TRP221 4.6 31.7 1.0
CAR A:EUK302 4.6 39.6 0.5
CZ A:PHE171 4.7 16.6 1.0
CA A:CYS168 4.9 20.3 1.0
CD1 A:PHE171 4.9 17.2 1.0

Chlorine binding site 3 out of 14 in 6gcp

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Chlorine binding site 3 out of 14 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186)


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 Inhibitor 2D (F186) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:46.5
occ:0.45
 CLT A:EUK302 0.0 46.5 0.5
CLT A:EUK302 0.9 51.4 0.5
CAP A:EUK302 1.7 44.1 0.5
CAP A:EUK302 2.0 45.9 0.5
CAO A:EUK302 2.6 47.6 0.5
CLS A:EUK302 2.7 56.1 0.5
CAQ A:EUK302 2.7 45.7 0.5
CAO A:EUK302 2.7 43.8 0.5
CLS A:EUK302 3.1 50.1 0.5
CAQ A:EUK302 3.2 42.3 0.5
CZ A:PHE171 3.7 16.6 1.0
CE1 A:PHE171 3.9 18.6 1.0
CAN A:EUK302 3.9 43.7 0.5
CAR A:EUK302 4.0 43.8 0.5
CAN A:EUK302 4.0 41.5 0.5
CAR A:EUK302 4.4 39.6 0.5
OE1 A:GLU217 4.5 35.1 0.6
CAM A:EUK302 4.5 42.2 0.5
CAM A:EUK302 4.7 38.4 0.5
CZ A:PHE97 4.7 21.3 1.0
CE2 A:PHE171 4.8 18.3 1.0
CE A:MET213 4.8 32.9 1.0
CE2 A:PHE97 4.9 24.0 1.0

Chlorine binding site 4 out of 14 in 6gcp

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Chlorine binding site 4 out of 14 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:51.4
occ:0.45
 CLT A:EUK302 0.0 51.4 0.5
CLT A:EUK302 0.9 46.5 0.5
CAP A:EUK302 1.8 44.1 0.5
CAP A:EUK302 1.8 45.9 0.5
CAO A:EUK302 2.3 43.8 0.5
CLS A:EUK302 2.4 50.1 0.5
CAQ A:EUK302 2.8 42.3 0.5
CAO A:EUK302 2.8 47.6 0.5
CAQ A:EUK302 3.0 45.7 0.5
CLS A:EUK302 3.3 56.1 0.5
CAN A:EUK302 3.7 41.5 0.5
OE1 A:GLU217 4.0 35.1 0.6
CAR A:EUK302 4.1 39.6 0.5
CAN A:EUK302 4.1 43.7 0.5
CAR A:EUK302 4.2 43.8 0.5
CE A:MET213 4.2 32.9 1.0
CZ A:PHE171 4.2 16.6 1.0
CAM A:EUK302 4.4 42.2 0.5
CE1 A:PHE171 4.6 18.6 1.0
CAM A:EUK302 4.6 38.4 0.5
CE2 A:PHE97 4.7 24.0 1.0
CZ A:PHE97 4.8 21.3 1.0
O A:HOH544 4.9 56.0 1.0

Chlorine binding site 5 out of 14 in 6gcp

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Chlorine binding site 5 out of 14 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:75.0
occ:0.90
 CLS B:EUK302 0.0 75.0 0.9
CAO B:EUK302 1.8 58.0 0.9
CAP B:EUK302 2.7 59.4 0.9
CAN B:EUK302 2.9 51.2 0.9
CLT B:EUK302 3.0 65.7 0.9
CE B:MET213 3.2 36.0 1.0
CG B:PRO210 3.4 47.2 1.0
CD B:PRO210 4.0 44.9 1.0
CAQ B:EUK302 4.0 52.4 0.9
CE2 B:PHE97 4.0 21.8 1.0
CAM B:EUK302 4.1 45.0 0.9
O B:HOH620 4.1 52.5 1.0
CB B:PRO210 4.2 42.2 1.0
CAR B:EUK302 4.6 47.4 0.9
CZ B:PHE97 4.7 21.7 1.0
SD B:MET213 5.0 31.4 1.0

Chlorine binding site 6 out of 14 in 6gcp

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Chlorine binding site 6 out of 14 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:65.7
occ:0.90
 CLT B:EUK302 0.0 65.7 0.9
CAP B:EUK302 1.8 59.4 0.9
CAO B:EUK302 2.7 58.0 0.9
CAQ B:EUK302 2.8 52.4 0.9
CLS B:EUK302 3.0 75.0 0.9
CZ B:PHE171 3.8 17.6 1.0
O B:HOH410 4.0 28.1 0.5
CAR B:EUK302 4.1 47.4 0.9
CAN B:EUK302 4.1 51.2 0.9
CE1 B:PHE171 4.2 17.0 1.0
O B:HOH620 4.3 52.5 1.0
CAM B:EUK302 4.6 45.0 0.9
CZ B:PHE97 4.8 21.7 1.0
CE2 B:PHE97 4.8 21.8 1.0
CE2 B:PHE171 4.9 18.0 1.0

Chlorine binding site 7 out of 14 in 6gcp

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Chlorine binding site 7 out of 14 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:52.6
occ:0.45
 CLS C:EUK302 0.0 52.6 0.5
CAQ C:EUK302 1.6 47.2 0.5
CAO C:EUK302 1.8 45.5 0.5
CAP C:EUK302 2.1 48.1 0.5
CLT C:EUK302 2.3 49.9 0.5
CAN C:EUK302 2.8 41.7 0.5
CAP C:EUK302 2.8 45.8 0.5
CAR C:EUK302 2.9 44.1 0.5
CG C:PRO210 3.3 33.4 1.0
CLT C:EUK302 3.4 48.6 0.5
CE2 C:PHE97 3.5 24.8 1.0
CE C:MET213 3.5 53.8 1.0
CAO C:EUK302 3.5 47.4 0.5
CD C:PRO210 3.9 31.5 1.0
CAM C:EUK302 4.0 42.7 0.5
CB C:PRO210 4.0 30.5 1.0
CAM C:EUK302 4.1 37.9 0.5
CAQ C:EUK302 4.1 43.1 0.5
CZ C:PHE97 4.2 23.5 1.0
CAN C:EUK302 4.3 45.2 0.5
O C:HOH563 4.4 45.5 1.0
CD2 C:PHE97 4.4 23.1 1.0
SD C:MET213 4.6 48.6 1.0
CAR C:EUK302 4.6 40.6 0.5
CB C:MET213 4.6 46.7 1.0
CLS C:EUK302 4.7 51.8 0.5
CG C:MET213 4.9 51.0 1.0

Chlorine binding site 8 out of 14 in 6gcp

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Chlorine binding site 8 out of 14 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:51.8
occ:0.45
 CLS C:EUK302 0.0 51.8 0.5
CAO C:EUK302 1.8 47.4 0.5
CAQ C:EUK302 2.0 43.1 0.5
CLT C:EUK302 2.1 48.6 0.5
CAP C:EUK302 2.2 45.8 0.5
CAP C:EUK302 2.7 48.1 0.5
CAN C:EUK302 2.8 45.2 0.5
CLT C:EUK302 3.1 49.9 0.5
CAR C:EUK302 3.2 40.6 0.5
SG C:CYS168 3.4 35.8 1.0
CAO C:EUK302 3.5 45.5 0.5
CB C:CYS168 3.7 24.4 1.0
CE1 C:PHE171 3.7 17.5 1.0
O B:HOH488 3.9 29.4 0.5
CAQ C:EUK302 4.0 47.2 0.5
CZ C:PHE171 4.0 17.7 1.0
CAM C:EUK302 4.1 42.7 0.5
CAM C:EUK302 4.2 37.9 0.5
CAN C:EUK302 4.3 41.7 0.5
O B:HOH488 4.4 20.4 0.5
CD1 C:PHE171 4.5 16.5 1.0
CZ2 C:TRP221 4.5 31.7 1.0
CAR C:EUK302 4.6 44.1 0.5
CLS C:EUK302 4.7 52.6 0.5
NE1 C:TRP221 4.8 33.1 1.0
CZ C:PHE97 4.9 23.5 1.0
CA C:CYS168 5.0 19.9 1.0
CE2 C:TRP221 5.0 36.0 1.0

Chlorine binding site 9 out of 14 in 6gcp

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Chlorine binding site 9 out of 14 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:48.6
occ:0.45
 CLT C:EUK302 0.0 48.6 0.5
CLT C:EUK302 1.4 49.9 0.5
CAP C:EUK302 1.8 45.8 0.5
CAP C:EUK302 2.0 48.1 0.5
CLS C:EUK302 2.1 51.8 0.5
CAO C:EUK302 2.3 47.4 0.5
CAQ C:EUK302 2.7 43.1 0.5
CAO C:EUK302 2.9 45.5 0.5
CAQ C:EUK302 3.3 47.2 0.5
CLS C:EUK302 3.4 52.6 0.5
CAN C:EUK302 3.7 45.2 0.5
CE C:MET213 3.9 53.8 1.0
CAR C:EUK302 4.0 40.6 0.5
CAN C:EUK302 4.1 41.7 0.5
CZ C:PHE171 4.2 17.7 1.0
CE1 C:PHE171 4.3 17.5 1.0
CAR C:EUK302 4.4 44.1 0.5
CAM C:EUK302 4.5 42.7 0.5
CAM C:EUK302 4.6 37.9 0.5

Chlorine binding site 10 out of 14 in 6gcp

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Chlorine binding site 10 out of 14 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2D (F186) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:49.9
occ:0.45
 CLT C:EUK302 0.0 49.9 0.5
CLT C:EUK302 1.4 48.6 0.5
CAP C:EUK302 1.8 48.1 0.5
CAP C:EUK302 2.1 45.8 0.5
CLS C:EUK302 2.3 52.6 0.5
CAO C:EUK302 2.4 45.5 0.5
CAO C:EUK302 2.7 47.4 0.5
CAQ C:EUK302 2.8 47.2 0.5
CLS C:EUK302 3.1 51.8 0.5
CAQ C:EUK302 3.4 43.1 0.5
CAN C:EUK302 3.8 41.7 0.5
CZ C:PHE171 3.8 17.7 1.0
CE C:MET213 4.0 53.8 1.0
CAN C:EUK302 4.0 45.2 0.5
CAR C:EUK302 4.1 44.1 0.5
CE2 C:PHE97 4.4 24.8 1.0
CE1 C:PHE171 4.4 17.5 1.0
CAR C:EUK302 4.5 40.6 0.5
CAM C:EUK302 4.6 42.7 0.5
CZ C:PHE97 4.6 23.5 1.0
CAM C:EUK302 4.7 37.9 0.5
O C:HOH563 4.7 45.5 1.0
CE2 C:PHE171 4.8 17.6 1.0

Reference:

P.Linciano, C.Pozzi, L.D.Iacono, F.Di Pisa, G.Landi, A.Bonucci, S.Gul, M.Kuzikov, B.Ellinger, G.Witt, N.Santarem, C.Baptista, C.Franco, C.B.Moraes, W.Muller, U.Wittig, R.Luciani, A.Sesenna, A.Quotadamo, S.Ferrari, I.Pohner, A.Cordeiro-Da-Silva, S.Mangani, L.Costantino, M.P.Costi. Enhancement of Benzothiazoles As Pteridine Reductase-1 Inhibitors For the Treatment of Trypanosomatidic Infections. J.Med.Chem. V. 62 3989 2019.
ISSN: ISSN 0022-2623
PubMed: 30908048
DOI: 10.1021/ACS.JMEDCHEM.8B02021
Page generated: Sat Dec 12 13:01:34 2020

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