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Fluorine in PDB 4cm4: 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: 4cm4 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) 19.30 / 1.81
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 74.673, 89.714, 82.732, 90.00, 115.68, 90.00
R / Rfree (%) 14.628 / 18.246

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 4cm4). 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: 4cm4:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4cm4

Go back to Fluorine Binding Sites List in 4cm4
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:31.8
occ:1.00
 FAC A:4NR1270 0.0 31.8 1.0
CAL A:4NR1270 1.4 28.1 1.0
CAE A:4NR1270 2.4 27.1 1.0
CAD A:4NR1270 2.5 27.1 1.0
NE1 A:TRP221 3.4 30.6 1.0
CD1 A:LEU209 3.4 20.4 1.0
CE2 A:TRP221 3.4 28.9 1.0
CD1 A:TRP221 3.4 26.8 1.0
CD2 A:TRP221 3.5 27.3 1.0
CE A:MET213 3.5 22.9 1.0
CG A:TRP221 3.5 24.2 1.0
CAG A:4NR1270 3.7 25.0 1.0
CAF A:4NR1270 3.7 24.7 1.0
C3 A:GOL1271 3.9 46.5 1.0
CZ2 A:TRP221 4.0 30.8 1.0
CE3 A:TRP221 4.2 29.5 1.0
CAO A:4NR1270 4.3 22.9 1.0
SD A:MET213 4.3 20.6 1.0
O3 A:GOL1271 4.3 49.0 1.0
CB A:TRP221 4.4 20.5 1.0
O A:HOH2164 4.5 35.5 1.0
CD A:PRO210 4.5 16.4 1.0
CH2 A:TRP221 4.6 30.0 1.0
CZ3 A:TRP221 4.7 30.4 1.0
CG A:LEU209 4.8 18.7 1.0
C2 A:GOL1271 4.9 46.8 1.0

Fluorine binding site 2 out of 4 in 4cm4

Go back to Fluorine Binding Sites List in 4cm4
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:29.7
occ:1.00
 FAC B:4NR1270 0.0 29.7 1.0
CAL B:4NR1270 1.4 25.6 1.0
CAE B:4NR1270 2.4 24.1 1.0
CAD B:4NR1270 2.4 22.5 1.0
CD2 B:LEU209 3.2 20.1 1.0
NE1 B:TRP221 3.4 28.4 1.0
CD1 B:TRP221 3.5 24.4 1.0
CE2 B:TRP221 3.6 27.1 1.0
CE B:MET213 3.6 20.9 1.0
CAG B:4NR1270 3.7 23.6 1.0
CAF B:4NR1270 3.7 22.5 1.0
CG B:TRP221 3.7 21.5 1.0
CD2 B:TRP221 3.8 26.5 1.0
SD B:MET213 4.2 18.5 1.0
CAO B:4NR1270 4.2 19.8 1.0
CZ2 B:TRP221 4.3 30.8 1.0
O B:HOH2090 4.3 42.2 1.0
CD B:PRO210 4.4 18.0 1.0
CB B:TRP221 4.6 18.6 1.0
O B:HOH2151 4.6 30.2 1.0
CE3 B:TRP221 4.7 28.1 1.0
CG B:LEU209 4.7 19.5 1.0
O B:HOH2167 4.8 36.0 1.0

Fluorine binding site 3 out of 4 in 4cm4

Go back to Fluorine Binding Sites List in 4cm4
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:41.3
occ:1.00
 FAC C:4NR1270 0.0 41.3 1.0
CAL C:4NR1270 1.4 37.5 1.0
CAD C:4NR1270 2.4 36.1 1.0
CAE C:4NR1270 2.5 33.6 1.0
CD2 C:LEU209 3.2 29.9 1.0
CE C:MET213 3.4 38.8 1.0
CD1 C:TRP221 3.5 31.9 1.0
CG C:TRP221 3.6 29.6 1.0
NE1 C:TRP221 3.7 31.9 1.0
CAF C:4NR1270 3.7 33.7 1.0
CAG C:4NR1270 3.7 33.3 1.0
CD2 C:TRP221 3.7 31.7 1.0
CE2 C:TRP221 3.8 32.9 1.0
SD C:MET213 4.1 39.0 1.0
CB C:TRP221 4.2 27.6 1.0
CAO C:4NR1270 4.3 27.9 1.0
O C:HOH2116 4.4 36.0 1.0
CD C:PRO210 4.4 29.1 1.0
CE3 C:TRP221 4.5 33.1 1.0
CZ2 C:TRP221 4.6 32.7 1.0
CG C:LEU209 4.7 30.4 1.0
CG1 C:VAL206 4.8 21.9 1.0
O D:HOH2141 4.9 39.5 1.0

Fluorine binding site 4 out of 4 in 4cm4

Go back to Fluorine Binding Sites List in 4cm4
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:34.4
occ:1.00
 FAC D:4NR1270 0.0 34.4 1.0
CAL D:4NR1270 1.5 31.5 1.0
CAD D:4NR1270 2.5 28.3 1.0
CAE D:4NR1270 2.5 29.0 1.0
CD2 D:LEU209 3.2 35.3 1.0
NE1 D:TRP221 3.4 41.7 1.0
CD1 D:TRP221 3.4 38.0 1.0
CE2 D:TRP221 3.5 41.4 1.0
CG D:TRP221 3.5 35.5 1.0
CD2 D:TRP221 3.6 40.1 1.0
CE D:MET213 3.7 39.8 1.0
CAF D:4NR1270 3.8 25.6 1.0
CAG D:4NR1270 3.8 26.8 1.0
CZ2 D:TRP221 4.2 42.4 1.0
SD D:MET213 4.2 41.5 1.0
CE3 D:TRP221 4.3 40.4 1.0
CD D:PRO210 4.3 46.6 1.0
CB D:TRP221 4.3 29.9 1.0
CAO D:4NR1270 4.3 23.3 1.0
O D:HOH2117 4.5 45.2 1.0
O D:HOH2111 4.5 42.9 1.0
CG2 D:VAL206 4.6 21.8 1.0
CG D:LEU209 4.7 35.6 1.0
CH2 D:TRP221 4.8 41.7 1.0
CZ3 D:TRP221 4.9 42.0 1.0
CG D:PRO210 4.9 47.0 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 00:45:02 2024

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