Atomistry » Fluorine » PDB 4c6l-4cqj » 4cmg
Atomistry »
  Fluorine »
    PDB 4c6l-4cqj »
      4cmg »

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: Mon Jul 14 20:59:53 2025

Last articles

Zn in 7ME1
Zn in 7MC6
Zn in 7MC5
Zn in 7MC3
Zn in 7M8E
Zn in 7MC2
Zn in 7MC1
Zn in 7M5O
Zn in 7M4M
Zn in 7M56
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy