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Fluorine in PDB 4cmg: Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor

Enzymatic activity of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor

All present enzymatic activity of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor:
1.5.1.33;

Protein crystallography data

The structure of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor, PDB code: 4cmg was solved by K.L.Barrack, W.N.Hunter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.83 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 73.920, 89.658, 84.078, 90.00, 115.97, 90.00
R / Rfree (%) 16.064 / 21.271

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor (pdb code 4cmg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor, PDB code: 4cmg:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4cmg

Go back to Fluorine Binding Sites List in 4cmg
Fluorine binding site 1 out of 4 in the Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1270

b:26.1
occ:1.00
 FAD A:UHX1270 0.0 26.1 1.0
CAQ A:UHX1270 1.3 23.2 1.0
CAF A:UHX1270 2.3 22.5 1.0
CAE A:UHX1270 2.3 23.6 1.0
CG A:MET163 3.2 16.1 1.0
CB A:MET163 3.4 14.7 1.0
CAJ A:UHX1270 3.6 21.8 1.0
CAI A:UHX1270 3.6 22.1 1.0
SG A:CYS168 3.6 24.8 1.0
CAU A:UHX1270 4.1 20.5 1.0
CE A:MET163 4.1 17.2 1.0
CZ3 A:TRP221 4.1 33.3 1.0
CH2 A:TRP221 4.1 34.9 1.0
O A:HOH2089 4.5 22.1 1.0
SD A:MET163 4.5 17.3 1.0
O A:GLY205 4.7 20.4 1.0
CA A:MET163 4.9 14.2 1.0

Fluorine binding site 2 out of 4 in 4cmg

Go back to Fluorine Binding Sites List in 4cmg
Fluorine binding site 2 out of 4 in the Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1270

b:16.4
occ:1.00
 FAD B:UHX1270 0.0 16.4 1.0
CAQ B:UHX1270 1.4 16.8 1.0
CAE B:UHX1270 2.4 18.3 1.0
CAF B:UHX1270 2.4 16.8 1.0
CG B:MET163 3.2 14.0 1.0
CB B:MET163 3.4 13.0 1.0
CAI B:UHX1270 3.6 16.9 1.0
CAJ B:UHX1270 3.7 16.7 1.0
SG B:CYS168 3.9 28.9 1.0
CE B:MET163 4.0 15.2 1.0
O B:HOH2086 4.0 28.2 1.0
CZ3 B:TRP221 4.1 32.6 1.0
CAU B:UHX1270 4.1 15.8 1.0
CH2 B:TRP221 4.2 32.6 1.0
SD B:MET163 4.4 16.1 1.0
CA B:MET163 4.9 11.9 1.0
CD2 B:LEU263 4.9 11.5 1.0

Fluorine binding site 3 out of 4 in 4cmg

Go back to Fluorine Binding Sites List in 4cmg
Fluorine binding site 3 out of 4 in the Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1270

b:24.2
occ:1.00
 FAD C:UHX1270 0.0 24.2 1.0
CAQ C:UHX1270 1.3 22.9 1.0
CAF C:UHX1270 2.3 20.4 1.0
CAE C:UHX1270 2.4 22.1 1.0
CG C:MET163 3.2 14.3 1.0
CB C:MET163 3.5 13.7 1.0
CAJ C:UHX1270 3.6 21.2 1.0
CAI C:UHX1270 3.6 20.7 1.0
CZ3 C:TRP221 3.7 35.1 1.0
SG C:CYS168 3.8 31.2 1.0
CH2 C:TRP221 3.8 36.5 1.0
O C:HOH2068 4.1 17.9 1.0
CAU C:UHX1270 4.1 20.1 1.0
CE C:MET163 4.2 14.6 1.0
SD C:MET163 4.4 14.9 1.0
CD2 C:LEU263 4.9 11.0 1.0
CE3 C:TRP221 4.9 32.8 1.0
O C:GLY205 4.9 16.0 1.0

Fluorine binding site 4 out of 4 in 4cmg

Go back to Fluorine Binding Sites List in 4cmg
Fluorine binding site 4 out of 4 in the Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1270

b:18.0
occ:1.00
 FAD D:UHX1270 0.0 18.0 1.0
CAQ D:UHX1270 1.3 17.4 1.0
CAE D:UHX1270 2.3 16.5 1.0
CAF D:UHX1270 2.3 18.6 1.0
CG D:MET163 3.3 16.8 1.0
CB D:MET163 3.4 15.3 1.0
CAI D:UHX1270 3.6 15.6 1.0
CAJ D:UHX1270 3.6 17.0 1.0
SG D:CYS168 3.8 27.6 1.0
CE D:MET163 3.9 18.0 1.0
CAU D:UHX1270 4.1 16.0 1.0
O D:HOH2077 4.3 22.6 1.0
CZ3 D:TRP221 4.4 32.5 1.0
SD D:MET163 4.5 16.4 1.0
CH2 D:TRP221 4.6 32.4 1.0
CD2 A:HIS267 4.9 17.9 1.0
CA D:MET163 4.9 14.1 1.0
O D:GLY205 4.9 20.0 1.0
O D:GLN166 5.0 17.2 1.0

Reference:

A.I.Khalaf, J.K.Huggan, C.J.Suckling, C.L.Gibson, K.Stewart, F.Giordani, M.P.Barrett, P.E.Wong, K.L.Barrack, W.N.Hunter. Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1. J.Med.Chem. V. 57 6479 2014.
ISSN: ISSN 0022-2623
PubMed: 25007262
DOI: 10.1021/JM500483B
Page generated: Thu Aug 1 00:45:17 2024

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