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Fluorine in PDB 6gcq: Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192)

Protein crystallography data

The structure of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192), PDB code: 6gcq 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) 53.97 / 1.58
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 74.664, 89.905, 82.855, 90.00, 115.53, 90.00
R / Rfree (%) 17.4 / 20.7

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192) (pdb code 6gcq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192), PDB code: 6gcq:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 6gcq

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Fluorine binding site 1 out of 12 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:33.7
occ:1.00
 FAM A:EUH302 0.0 33.7 1.0
CAL A:EUH302 1.4 32.3 1.0
FAN A:EUH302 2.2 31.4 1.0
FAO A:EUH302 2.3 32.8 1.0
SAK A:EUH302 2.7 27.3 1.0
CAH A:EUH302 3.1 29.7 1.0
CAI A:EUH302 3.2 27.7 1.0
CZ A:PHE97 3.7 23.3 1.0
O A:HOH570 3.9 32.7 1.0
C1 A:DMS305 3.9 31.1 0.8
SG A:CYS168 4.2 34.7 1.0
CE2 A:PHE97 4.2 22.6 1.0
CAG A:EUH302 4.2 26.9 1.0
O A:HOH490 4.3 29.7 1.0
CAJ A:EUH302 4.4 26.6 1.0
CZ2 A:TRP221 4.4 31.4 1.0
CE2 A:TRP221 4.6 30.6 1.0
CE1 A:PHE97 4.6 21.0 1.0
CH2 A:TRP221 4.8 29.5 1.0
CG1 A:VAL206 4.8 23.6 1.0
NE1 A:TRP221 4.9 31.6 1.0

Fluorine binding site 2 out of 12 in 6gcq

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Fluorine binding site 2 out of 12 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:31.4
occ:1.00
 FAN A:EUH302 0.0 31.4 1.0
CAL A:EUH302 1.4 32.3 1.0
FAM A:EUH302 2.2 33.7 1.0
FAO A:EUH302 2.3 32.8 1.0
SAK A:EUH302 2.7 27.3 1.0
CAH A:EUH302 3.2 29.7 1.0
CG A:PRO210 3.4 31.6 1.0
CD A:PRO210 3.4 29.6 1.0
CE2 A:PHE97 3.6 22.6 1.0
CAG A:EUH302 3.6 26.9 1.0
CE A:MET213 3.6 32.9 1.0
CZ A:PHE97 3.8 23.3 1.0
CAI A:EUH302 4.0 27.7 1.0
CD1 A:LEU209 4.4 30.6 1.0
CAD A:EUH302 4.7 28.3 1.0
CD2 A:PHE97 4.7 23.1 1.0
O A:HOH561 4.8 48.6 1.0
CB A:PRO210 4.9 31.5 1.0
N A:PRO210 4.9 28.1 1.0
NE1 A:TRP221 4.9 31.6 1.0
CAJ A:EUH302 5.0 26.6 1.0

Fluorine binding site 3 out of 12 in 6gcq

Go back to Fluorine Binding Sites List in 6gcq
Fluorine binding site 3 out of 12 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:32.8
occ:1.00
 FAO A:EUH302 0.0 32.8 1.0
CAL A:EUH302 1.4 32.3 1.0
FAM A:EUH302 2.3 33.7 1.0
FAN A:EUH302 2.3 31.4 1.0
SAK A:EUH302 2.6 27.3 1.0
CD1 A:LEU209 3.5 30.6 1.0
CE2 A:TRP221 3.5 30.6 1.0
NE1 A:TRP221 3.5 31.6 1.0
CD2 A:TRP221 3.7 28.2 1.0
CD1 A:TRP221 3.7 29.4 1.0
CG1 A:VAL206 3.7 23.6 1.0
CG A:TRP221 3.8 28.0 1.0
CAH A:EUH302 4.0 29.7 1.0
CZ2 A:TRP221 4.0 31.4 1.0
CE A:MET213 4.1 32.9 1.0
CE3 A:TRP221 4.4 28.3 1.0
CH2 A:TRP221 4.6 29.5 1.0
CB A:VAL206 4.7 21.3 1.0
CB A:TRP221 4.7 24.2 1.0
CAI A:EUH302 4.7 27.7 1.0
CD A:PRO210 4.7 29.6 1.0
CZ3 A:TRP221 4.8 30.5 1.0
O A:HOH570 4.9 32.7 1.0
CG A:LEU209 4.9 33.8 1.0
SD A:MET213 4.9 33.3 1.0
CAG A:EUH302 4.9 26.9 1.0

Fluorine binding site 4 out of 12 in 6gcq

Go back to Fluorine Binding Sites List in 6gcq
Fluorine binding site 4 out of 12 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:27.5
occ:1.00
 FAM B:EUH302 0.0 27.5 1.0
CAL B:EUH302 1.4 26.5 1.0
FAN B:EUH302 2.2 29.8 1.0
FAO B:EUH302 2.3 29.1 1.0
SAK B:EUH302 2.6 23.7 1.0
CAH B:EUH302 3.1 22.6 1.0
CAI B:EUH302 3.2 21.0 1.0
C1 B:DMS305 3.6 21.5 0.8
CZ B:PHE97 3.7 21.9 1.0
O B:HOH607 3.8 28.1 1.0
O B:HOH491 4.2 22.9 1.0
CAG B:EUH302 4.2 22.1 1.0
CE2 B:PHE97 4.3 21.8 1.0
SG B:CYS168 4.3 29.6 1.0
CAJ B:EUH302 4.4 19.7 1.0
CZ2 B:TRP221 4.5 34.5 1.0
CE1 B:PHE97 4.5 21.4 1.0
CE2 B:TRP221 4.7 33.3 1.0
CG1 B:VAL206 4.8 20.5 1.0
CH2 B:TRP221 4.8 33.1 1.0

Fluorine binding site 5 out of 12 in 6gcq

Go back to Fluorine Binding Sites List in 6gcq
Fluorine binding site 5 out of 12 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:29.8
occ:1.00
 FAN B:EUH302 0.0 29.8 1.0
CAL B:EUH302 1.3 26.5 1.0
FAO B:EUH302 2.2 29.1 1.0
FAM B:EUH302 2.2 27.5 1.0
SAK B:EUH302 2.5 23.7 1.0
CAH B:EUH302 3.1 22.6 1.0
CD B:PRO210 3.5 30.5 1.0
CAG B:EUH302 3.5 22.1 1.0
CE2 B:PHE97 3.6 21.8 1.0
CG B:PRO210 3.6 35.1 1.0
CZ B:PHE97 3.7 21.9 1.0
CE B:MET213 3.7 39.0 1.0
CAI B:EUH302 3.9 21.0 1.0
O B:HOH609 4.4 55.3 1.0
CD2 B:LEU209 4.6 25.9 1.0
CAD B:EUH302 4.6 19.0 1.0
CD2 B:PHE97 4.7 22.9 1.0
CE1 B:PHE97 4.9 21.4 1.0
N B:PRO210 4.9 30.2 1.0
CAJ B:EUH302 4.9 19.7 1.0

Fluorine binding site 6 out of 12 in 6gcq

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Fluorine binding site 6 out of 12 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:29.1
occ:1.00
 FAO B:EUH302 0.0 29.1 1.0
CAL B:EUH302 1.4 26.5 1.0
FAN B:EUH302 2.2 29.8 1.0
FAM B:EUH302 2.3 27.5 1.0
SAK B:EUH302 2.6 23.7 1.0
CE2 B:TRP221 3.6 33.3 1.0
CD2 B:LEU209 3.6 25.9 1.0
NE1 B:TRP221 3.6 31.8 1.0
CG1 B:VAL206 3.7 20.5 1.0
CE B:MET213 3.8 39.0 1.0
CD2 B:TRP221 3.8 31.7 1.0
CD1 B:TRP221 3.9 30.8 1.0
CG B:TRP221 4.0 29.9 1.0
CAH B:EUH302 4.0 22.6 1.0
CZ2 B:TRP221 4.1 34.5 1.0
CE3 B:TRP221 4.5 30.9 1.0
CH2 B:TRP221 4.7 33.1 1.0
CAI B:EUH302 4.7 21.0 1.0
CB B:VAL206 4.7 22.4 1.0
CD B:PRO210 4.7 30.5 1.0
O B:HOH607 4.8 28.1 1.0
CZ3 B:TRP221 4.9 31.0 1.0
CB B:TRP221 4.9 30.8 1.0
CAG B:EUH302 4.9 22.1 1.0
SD B:MET213 5.0 47.9 1.0

Fluorine binding site 7 out of 12 in 6gcq

Go back to Fluorine Binding Sites List in 6gcq
Fluorine binding site 7 out of 12 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F302

b:30.6
occ:0.70
 FAM C:EUH302 0.0 30.6 0.7
CAL C:EUH302 1.4 27.5 0.7
FAO C:EUH302 2.2 30.0 0.7
FAN C:EUH302 2.2 30.0 0.7
SAK C:EUH302 2.6 25.4 0.7
CAH C:EUH302 3.1 22.9 0.7
CE2 C:PHE97 3.3 29.3 1.0
CD C:PRO210 3.4 37.4 1.0
CE C:MET213 3.4 50.6 1.0
CZ C:PHE97 3.5 30.0 1.0
CG C:PRO210 3.5 39.0 1.0
CAG C:EUH302 3.6 23.7 0.7
CAI C:EUH302 3.9 21.8 0.7
CD2 C:PHE97 4.4 28.1 1.0
CAD C:EUH302 4.6 21.9 0.7
CD1 C:LEU209 4.7 35.2 1.0
CE1 C:PHE97 4.7 27.2 1.0
O C:HOH561 4.8 53.4 1.0
N C:PRO210 4.9 41.5 1.0
SD C:MET213 4.9 44.1 1.0
CAJ C:EUH302 4.9 20.5 0.7
CB C:PRO210 5.0 38.4 1.0

Fluorine binding site 8 out of 12 in 6gcq

Go back to Fluorine Binding Sites List in 6gcq
Fluorine binding site 8 out of 12 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F302

b:30.0
occ:0.70
 FAN C:EUH302 0.0 30.0 0.7
CAL C:EUH302 1.4 27.5 0.7
FAO C:EUH302 2.2 30.0 0.7
FAM C:EUH302 2.2 30.6 0.7
SAK C:EUH302 2.6 25.4 0.7
CD1 C:LEU209 3.7 35.2 1.0
NE1 C:TRP221 3.7 39.6 1.0
CE C:MET213 3.7 50.6 1.0
CE2 C:TRP221 3.7 39.4 1.0
CG1 C:VAL206 3.8 30.1 1.0
CD1 C:TRP221 3.9 38.9 1.0
CD2 C:TRP221 4.0 37.5 1.0
CAH C:EUH302 4.0 22.9 0.7
CG C:TRP221 4.1 37.8 1.0
CZ2 C:TRP221 4.2 35.5 1.0
SD C:MET213 4.6 44.1 1.0
O C:HOH579 4.7 35.9 1.0
CD C:PRO210 4.7 37.4 1.0
CB C:VAL206 4.7 31.4 1.0
CE3 C:TRP221 4.7 36.8 1.0
CAI C:EUH302 4.7 21.8 0.7
CH2 C:TRP221 4.9 31.8 1.0
CAG C:EUH302 4.9 23.7 0.7
CB C:TRP221 5.0 32.1 1.0

Fluorine binding site 9 out of 12 in 6gcq

Go back to Fluorine Binding Sites List in 6gcq
Fluorine binding site 9 out of 12 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F302

b:30.0
occ:0.70
 FAO C:EUH302 0.0 30.0 0.7
CAL C:EUH302 1.3 27.5 0.7
FAN C:EUH302 2.2 30.0 0.7
FAM C:EUH302 2.2 30.6 0.7
SAK C:EUH302 2.5 25.4 0.7
CAH C:EUH302 3.1 22.9 0.7
CAI C:EUH302 3.2 21.8 0.7
CZ C:PHE97 3.6 30.0 1.0
O C:HOH579 3.6 35.9 1.0
C1 C:DMS304 3.7 19.1 0.4
SG C:CYS168 4.2 35.4 1.0
CE2 C:PHE97 4.2 29.3 1.0
O C:HOH495 4.2 31.4 1.0
CAG C:EUH302 4.2 23.7 0.7
CAJ C:EUH302 4.4 20.5 0.7
CE1 C:PHE97 4.5 27.2 1.0
CZ2 C:TRP221 4.6 35.5 1.0
CG1 C:VAL206 4.7 30.1 1.0
CE2 C:TRP221 4.8 39.4 1.0

Fluorine binding site 10 out of 12 in 6gcq

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Fluorine binding site 10 out of 12 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 2B (F192) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F302

b:25.1
occ:1.00
 FAM D:EUH302 0.0 25.1 1.0
CAL D:EUH302 1.4 24.0 1.0
FAN D:EUH302 2.1 28.1 1.0
FAO D:EUH302 2.3 24.6 1.0
SAK D:EUH302 2.6 22.7 1.0
CAH D:EUH302 3.0 22.7 1.0
CAI D:EUH302 3.1 20.7 1.0
CZ D:PHE97 3.6 23.2 1.0
C1 D:DMS303 3.7 23.2 0.8
O D:HOH597 3.9 30.8 1.0
CAG D:EUH302 4.1 22.9 1.0
CE2 D:PHE97 4.2 23.3 1.0
O D:HOH467 4.3 21.9 1.0
CAJ D:EUH302 4.3 19.9 1.0
SG D:CYS168 4.3 28.2 1.0
CE1 D:PHE97 4.5 20.3 1.0
CZ2 D:TRP221 4.6 29.0 1.0
CE2 D:TRP221 4.7 29.4 1.0
CG1 D:VAL206 4.8 21.8 1.0
CH2 D:TRP221 4.9 26.9 1.0
O D:HOH594 4.9 47.8 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: Thu Aug 1 20:27:30 2024

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