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Bromine in PDB 4cmi: 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: 4cmi 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) 57.24 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 74.462, 90.258, 82.086, 90.00, 115.59, 90.00
R / Rfree (%) 16.023 / 21.006

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 4cmi). 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: 4cmi:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 4cmi

Go back to Bromine Binding Sites List in 4cmi
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:20.0
occ:1.00
 BR A:M4V1270 0.0 20.0 1.0
CAP A:M4V1270 2.0 18.8 1.0
CAJ A:M4V1270 2.9 19.1 1.0
CAI A:M4V1270 2.9 17.8 1.0
CB A:MET163 3.6 15.9 1.0
O A:GLN166 3.7 16.9 1.0
CD2 D:HIS267 3.7 17.6 1.0
CG A:MET163 3.9 16.7 1.0
SG A:CSX168 3.9 39.5 1.0
N A:CSX168 4.0 21.6 1.0
CH2 A:TRP221 4.0 20.3 1.0
CZ3 A:TRP221 4.1 20.4 1.0
CG D:HIS267 4.1 16.3 1.0
CAL A:M4V1270 4.2 18.5 1.0
CAK A:M4V1270 4.2 17.9 1.0
CE A:MET163 4.3 20.4 1.0
NE2 D:HIS267 4.3 17.4 1.0
C A:PRO167 4.4 19.3 1.0
CA A:CSX168 4.4 22.9 1.0
CB D:HIS267 4.4 16.5 1.0
CB A:CSX168 4.6 29.9 1.0
CA A:PRO167 4.7 18.8 1.0
CAR A:M4V1270 4.8 17.1 1.0
C A:GLN166 4.8 17.0 1.0
ND1 D:HIS267 4.9 16.7 1.0
SD A:MET163 4.9 19.0 1.0
O A:MET163 4.9 14.1 1.0
CA A:MET163 5.0 14.7 1.0

Bromine binding site 2 out of 4 in 4cmi

Go back to Bromine Binding Sites List in 4cmi
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:19.1
occ:1.00
 BR B:M4V1270 0.0 19.1 1.0
CAP B:M4V1270 2.0 18.9 1.0
CAJ B:M4V1270 2.9 17.9 1.0
CAI B:M4V1270 2.9 18.5 1.0
CB B:MET163 3.6 17.5 1.0
O B:GLN166 3.7 17.3 1.0
CD2 C:HIS267 3.7 19.7 1.0
N B:CYS168 3.8 20.5 1.0
CG B:MET163 4.0 19.1 1.0
CG C:HIS267 4.1 18.6 1.0
CH2 B:TRP221 4.1 25.8 1.0
CB B:CYS168 4.2 28.5 1.0
CAL B:M4V1270 4.2 18.7 1.0
CE B:MET163 4.2 22.4 1.0
CAK B:M4V1270 4.2 20.2 1.0
CA B:CYS168 4.3 23.1 1.0
NE2 C:HIS267 4.3 19.9 1.0
C B:PRO167 4.3 18.0 1.0
CZ3 B:TRP221 4.4 24.8 1.0
CB C:HIS267 4.5 17.1 1.0
CAR B:M4V1270 4.8 17.3 1.0
SG B:CYS168 4.8 39.0 1.0
ND1 C:HIS267 4.8 20.4 1.0
CA B:PRO167 4.8 17.9 1.0
O B:HOH2133 4.8 24.2 1.0
C B:GLN166 4.8 15.9 1.0
O B:MET163 4.9 15.1 1.0
O B:PRO167 4.9 16.2 1.0
CE1 C:HIS267 4.9 21.1 1.0
SD B:MET163 5.0 22.0 1.0

Bromine binding site 3 out of 4 in 4cmi

Go back to Bromine Binding Sites List in 4cmi
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:19.8
occ:1.00
 BR C:M4V1270 0.0 19.8 1.0
CAP C:M4V1270 1.9 18.9 1.0
CAI C:M4V1270 2.8 19.0 1.0
CAJ C:M4V1270 2.9 18.8 1.0
CB C:MET163 3.5 15.4 1.0
SG C:CYS168 3.6 42.7 1.0
O C:GLN166 3.7 15.3 1.0
CG C:MET163 3.8 15.8 1.0
CD2 B:HIS267 3.8 18.3 1.0
CH2 C:TRP221 3.9 24.3 1.0
N C:CYS168 3.9 19.7 1.0
CZ3 C:TRP221 4.1 25.4 1.0
CAK C:M4V1270 4.1 18.0 1.0
CG B:HIS267 4.2 18.0 1.0
CAL C:M4V1270 4.2 18.5 1.0
CE C:MET163 4.2 19.1 1.0
C C:PRO167 4.3 17.5 1.0
NE2 B:HIS267 4.4 18.7 1.0
CA C:CYS168 4.4 21.8 1.0
CB B:HIS267 4.5 15.1 1.0
CB C:CYS168 4.5 28.1 1.0
CA C:PRO167 4.7 16.9 1.0
CAR C:M4V1270 4.7 17.9 1.0
C C:GLN166 4.8 14.8 1.0
O C:MET163 4.8 16.4 1.0
ND1 B:HIS267 4.9 18.9 1.0
SD C:MET163 4.9 18.9 1.0
CA C:MET163 4.9 13.7 1.0
O C:PRO167 5.0 16.5 1.0
CZ2 C:TRP221 5.0 25.1 1.0
CE1 B:HIS267 5.0 20.0 1.0

Bromine binding site 4 out of 4 in 4cmi

Go back to Bromine Binding Sites List in 4cmi
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:20.7
occ:1.00
 BR D:M4V1270 0.0 20.7 1.0
CAP D:M4V1270 2.0 20.2 1.0
CAI D:M4V1270 2.8 20.5 1.0
CAJ D:M4V1270 2.9 21.4 1.0
CB D:MET163 3.5 16.2 1.0
O D:GLN166 3.6 19.6 1.0
CG D:MET163 3.8 17.1 1.0
CH2 D:TRP221 3.8 29.2 1.0
SG D:CSX168 3.9 45.4 1.0
N D:CSX168 3.9 22.8 1.0
CD2 A:HIS267 4.0 19.0 1.0
CZ3 D:TRP221 4.1 29.9 1.0
CAK D:M4V1270 4.2 21.6 1.0
C D:PRO167 4.2 20.5 1.0
CAL D:M4V1270 4.2 20.8 1.0
CG A:HIS267 4.3 18.1 1.0
CE D:MET163 4.3 23.1 1.0
CA D:CSX168 4.4 26.4 1.0
CA D:PRO167 4.5 19.5 1.0
CB A:HIS267 4.6 18.6 1.0
NE2 A:HIS267 4.6 18.7 1.0
CB D:CSX168 4.6 33.5 1.0
C D:GLN166 4.7 17.0 1.0
CAR D:M4V1270 4.7 20.0 1.0
O D:PRO167 4.8 18.3 1.0
O D:MET163 4.8 14.8 1.0
CZ2 D:TRP221 4.8 29.8 1.0
O D:HOH2102 4.9 36.9 1.0
SD D:MET163 4.9 20.8 1.0
CA D:MET163 4.9 14.8 1.0
OD D:CSX168 5.0 39.0 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: Wed Jul 10 20:57:09 2024

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