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Bromine in PDB 4cmj: 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: 4cmj 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) 13.94 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 74.300, 90.200, 82.190, 90.00, 115.65, 90.00
R / Rfree (%) 20.511 / 28.478

Bromine Binding Sites:

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

Bromine binding site 1 out of 4 in 4cmj

Go back to Bromine Binding Sites List in 4cmj
Bromine 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 Bromine with other atoms in the Br 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:Br1270

b:25.0
occ:1.00
 BR A:UIH1270 0.0 25.0 1.0
CAP A:UIH1270 1.9 23.1 1.0
CAG A:UIH1270 2.8 22.5 1.0
CAH A:UIH1270 2.9 21.5 1.0
CB A:MET163 3.5 12.9 1.0
SG A:CYS168 3.6 34.3 1.0
CG A:MET163 3.7 13.8 1.0
CD2 D:HIS267 3.7 15.8 1.0
N A:CYS168 3.7 19.0 1.0
O A:GLN166 3.7 13.5 1.0
CH2 A:TRP221 4.0 25.4 1.0
C A:PRO167 4.1 16.1 1.0
CAK A:UIH1270 4.1 21.8 1.0
CAL A:UIH1270 4.2 20.7 1.0
CG D:HIS267 4.2 15.7 1.0
O A:HOH2063 4.3 21.9 1.0
NE2 D:HIS267 4.3 16.1 1.0
CA A:PRO167 4.3 14.1 1.0
CA A:CYS168 4.4 22.2 1.0
CZ3 A:TRP221 4.4 25.0 1.0
O A:HOH2056 4.5 23.9 1.0
CB A:CYS168 4.6 25.0 1.0
CE A:MET163 4.6 16.6 1.0
CB D:HIS267 4.6 15.9 1.0
CAS A:UIH1270 4.7 20.5 1.0
C A:GLN166 4.8 13.3 1.0
O A:HOH2057 4.8 11.3 1.0
O A:PRO167 4.9 16.9 1.0
CA A:MET163 5.0 11.8 1.0
O A:MET163 5.0 11.4 1.0
CZ2 A:TRP221 5.0 26.5 1.0

Bromine binding site 2 out of 4 in 4cmj

Go back to Bromine Binding Sites List in 4cmj
Bromine 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 Bromine with other atoms in the Br 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:Br1270

b:23.7
occ:1.00
 BR B:UIH1270 0.0 23.7 1.0
CAP B:UIH1270 2.0 21.5 1.0
CAG B:UIH1270 2.9 21.0 1.0
CAH B:UIH1270 2.9 20.9 1.0
CB B:MET163 3.6 12.6 1.0
CD2 C:HIS267 3.8 19.0 1.0
O B:GLN166 3.9 11.9 1.0
CG B:MET163 3.9 13.4 1.0
N B:CYS168 4.0 17.2 1.0
CB B:CYS168 4.1 22.2 1.0
CE B:MET163 4.1 15.1 1.0
CG C:HIS267 4.1 18.2 1.0
CH2 B:TRP221 4.2 19.4 1.0
CAK B:UIH1270 4.2 20.6 1.0
CZ3 B:TRP221 4.2 19.2 1.0
CAL B:UIH1270 4.2 19.7 1.0
CA B:CYS168 4.3 19.2 1.0
NE2 C:HIS267 4.4 19.8 1.0
CB C:HIS267 4.4 16.8 1.0
C B:PRO167 4.5 14.5 1.0
O B:HOH2068 4.6 13.8 1.0
CAS B:UIH1270 4.8 18.6 1.0
ND1 C:HIS267 4.9 18.9 1.0
O B:MET163 4.9 12.3 1.0
CA B:PRO167 4.9 13.3 1.0
SD B:MET163 5.0 15.2 1.0
CE1 C:HIS267 5.0 19.7 1.0
C B:GLN166 5.0 12.8 1.0

Bromine binding site 3 out of 4 in 4cmj

Go back to Bromine Binding Sites List in 4cmj
Bromine 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 Bromine with other atoms in the Br 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:Br1270

b:33.2
occ:1.00
 BR C:UIH1270 0.0 33.2 1.0
CAP C:UIH1270 1.9 30.8 1.0
CAH C:UIH1270 2.9 31.1 1.0
CAG C:UIH1270 2.9 29.2 1.0
CB C:MET163 3.3 13.1 1.0
SG C:CYS168 3.4 32.1 1.0
CG C:MET163 3.6 13.6 1.0
CH2 C:TRP221 3.8 31.1 1.0
O C:GLN166 3.8 12.1 1.0
CD2 B:HIS267 3.8 18.7 1.0
CE C:MET163 3.9 15.1 1.0
CZ3 C:TRP221 4.0 31.1 1.0
N C:CYS168 4.1 17.5 1.0
CAL C:UIH1270 4.2 30.3 1.0
CAK C:UIH1270 4.2 28.0 1.0
O C:HOH2053 4.2 21.0 1.0
CG B:HIS267 4.2 19.1 1.0
NE2 B:HIS267 4.3 19.4 1.0
C C:PRO167 4.5 14.6 1.0
SD C:MET163 4.6 16.2 1.0
CA C:PRO167 4.7 13.6 1.0
CB B:HIS267 4.7 18.8 1.0
CA C:CYS168 4.7 20.6 1.0
CB C:CYS168 4.7 23.1 1.0
CAS C:UIH1270 4.7 26.6 1.0
CA C:MET163 4.7 12.7 1.0
O C:MET163 4.8 13.4 1.0
C C:GLN166 4.8 13.1 1.0
ND1 B:HIS267 4.9 19.4 1.0
CZ2 C:TRP221 4.9 30.3 1.0
CE1 B:HIS267 4.9 19.7 1.0

Bromine binding site 4 out of 4 in 4cmj

Go back to Bromine Binding Sites List in 4cmj
Bromine 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 Bromine with other atoms in the Br 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:Br1270

b:27.1
occ:1.00
 BR D:UIH1270 0.0 27.1 1.0
CAP D:UIH1270 2.0 24.7 1.0
CAH D:UIH1270 2.9 23.6 1.0
CAG D:UIH1270 2.9 23.7 1.0
CB D:MET163 3.5 11.7 1.0
CG D:MET163 3.5 12.4 1.0
SG D:CYS168 3.7 35.0 1.0
O D:GLN166 3.9 13.6 1.0
CH2 D:TRP221 3.9 34.1 1.0
CZ3 D:TRP221 4.1 33.6 1.0
CAL D:UIH1270 4.2 22.7 1.0
CG A:HIS267 4.2 21.9 1.0
CAK D:UIH1270 4.2 21.6 1.0
ND1 A:HIS267 4.2 23.5 1.0
N D:CYS168 4.2 21.1 1.0
C D:PRO167 4.4 18.2 1.0
CD2 A:HIS267 4.4 24.4 1.0
CE1 A:HIS267 4.5 23.6 1.0
CB A:HIS267 4.6 19.2 1.0
NE2 A:HIS267 4.6 25.1 1.0
CE D:MET163 4.7 15.0 1.0
CA D:PRO167 4.7 15.6 1.0
CAS D:UIH1270 4.7 21.1 1.0
CA D:CYS168 4.7 23.4 1.0
SD D:MET163 4.8 15.0 1.0
O D:PRO167 4.9 18.4 1.0
CB D:CYS168 4.9 24.9 1.0
C D:GLN166 5.0 13.9 1.0
CA D:MET163 5.0 10.6 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: Wed Jul 10 20:57:35 2024

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