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Chlorine in PDB 2wp6: Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)

Enzymatic activity of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)

All present enzymatic activity of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494):
1.8.1.12;

Protein crystallography data

The structure of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494), PDB code: 2wp6 was solved by M.S.Alphey, S.Patterson, A.H.Fairlamb, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.773 / 2.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 101.650, 63.210, 170.500, 90.00, 97.82, 90.00
R / Rfree (%) 16.3 / 23.61

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494) (pdb code 2wp6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494), PDB code: 2wp6:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 2wp6

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Chlorine binding site 1 out of 9 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1000

b:16.9
occ:1.00
 CL A:WP61000 0.0 16.9 1.0
CAJ A:WP61000 1.7 13.3 1.0
CAR A:WP61000 2.7 12.6 1.0
CAK A:WP61000 2.7 13.1 1.0
O A:GLY49 3.4 11.6 1.0
O A:HOH2008 3.4 25.7 1.0
CD1 A:LEU17 3.8 8.2 1.0
CE2 A:TYR110 3.9 18.8 1.0
CA A:SER14 4.0 10.9 1.0
C A:GLY13 4.0 11.4 1.0
CAL A:WP61000 4.0 15.1 1.0
CAS A:WP61000 4.0 10.3 1.0
O A:GLY13 4.0 12.7 1.0
N A:SER14 4.0 11.5 1.0
OH A:TYR110 4.2 20.0 1.0
C A:GLY49 4.2 11.0 1.0
CG2 A:VAL53 4.3 10.2 1.0
CB A:LEU17 4.3 13.1 1.0
CA A:GLY49 4.3 10.7 1.0
CZ A:TYR110 4.4 20.4 1.0
CG A:LEU17 4.5 12.1 1.0
CAT A:WP61000 4.5 15.0 1.0
O A:HOH2027 4.6 24.4 1.0
CA A:GLY13 4.7 11.1 1.0
OG A:SER14 4.7 11.2 1.0
O A:SER14 4.7 12.3 1.0
CD2 A:TYR110 4.8 17.4 1.0
C A:SER14 4.8 11.2 1.0
O B:HOH2192 4.9 37.5 1.0
CB A:SER14 4.9 10.8 1.0

Chlorine binding site 2 out of 9 in 2wp6

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Chlorine binding site 2 out of 9 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1489

b:27.3
occ:1.00
 O A:HOH2047 2.8 31.0 1.0
N A:TRP92 3.2 18.5 1.0
CD A:PRO187 3.7 19.5 1.0
CB A:TRP92 3.7 18.2 1.0
N A:LYS93 3.8 18.0 1.0
CA A:TRP92 3.9 18.7 1.0
OD1 A:ASN91 3.9 19.6 1.0
C A:ASN91 4.0 18.6 1.0
CA A:ASN91 4.0 18.6 1.0
CG A:PRO187 4.0 18.6 1.0
O A:ALA90 4.1 19.1 1.0
CG A:LYS93 4.1 20.5 1.0
NZ A:LYS89 4.2 38.7 1.0
C A:TRP92 4.4 18.2 1.0
CG A:ASN91 4.4 18.5 1.0
NZ A:LYS93 4.5 30.1 1.0
CE A:LYS89 4.6 38.1 1.0
CG A:TRP92 4.8 19.4 1.0
CB A:ASN91 4.8 17.9 1.0
CD A:LYS93 4.8 25.7 1.0
CB A:LYS93 4.8 18.7 1.0
CD1 A:TRP92 4.9 17.8 1.0
CA A:LYS93 4.9 18.5 1.0
C A:ALA90 5.0 18.8 1.0

Chlorine binding site 3 out of 9 in 2wp6

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Chlorine binding site 3 out of 9 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1000

b:25.1
occ:1.00
 CL B:WP61000 0.0 25.1 1.0
CAJ B:WP61000 1.7 24.8 1.0
CAK B:WP61000 2.7 24.8 1.0
CAR B:WP61000 2.7 26.1 1.0
O B:GLY49 3.2 23.5 1.0
O B:HOH2003 3.4 28.8 1.0
CE2 B:TYR110 3.7 35.7 1.0
CD1 B:LEU17 3.8 18.8 1.0
C B:GLY49 3.9 23.4 1.0
CA B:SER14 4.0 19.1 1.0
C B:GLY13 4.0 19.6 1.0
CAL B:WP61000 4.0 22.7 1.0
N B:SER14 4.0 19.7 1.0
CA B:GLY49 4.0 23.6 1.0
CAS B:WP61000 4.0 25.1 1.0
CG2 B:VAL53 4.1 15.4 1.0
O B:GLY13 4.1 20.4 1.0
OH B:TYR110 4.2 36.4 1.0
CB B:LEU17 4.3 21.1 1.0
CZ B:TYR110 4.3 35.7 1.0
O B:HOH2015 4.4 30.4 1.0
CG B:LEU17 4.4 21.6 1.0
CAT B:WP61000 4.5 24.8 1.0
CD2 B:TYR110 4.6 36.9 1.0
CA B:GLY13 4.6 20.0 1.0
OG B:SER14 4.6 18.5 1.0
O B:SER14 4.8 18.7 1.0
C B:SER14 4.9 19.6 1.0
CB B:SER14 5.0 19.0 1.0

Chlorine binding site 4 out of 9 in 2wp6

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Chlorine binding site 4 out of 9 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1490

b:27.1
occ:1.00
 N B:TRP92 3.5 21.3 1.0
OD1 B:ASN91 3.7 23.8 1.0
N B:LYS93 3.7 21.8 1.0
CB B:TRP92 4.0 21.1 1.0
NZ B:LYS89 4.0 37.6 1.0
CD B:PRO187 4.0 23.9 1.0
CA B:ASN91 4.1 22.2 1.0
CA B:TRP92 4.2 20.7 1.0
CD B:LYS93 4.2 31.0 1.0
C B:ASN91 4.2 21.7 1.0
O B:ALA90 4.2 23.1 1.0
CG B:PRO187 4.4 23.9 1.0
NZ B:LYS93 4.4 38.6 1.0
CG B:LYS93 4.4 25.2 1.0
CB B:LYS93 4.5 23.3 1.0
C B:TRP92 4.5 21.1 1.0
CG B:ASN91 4.5 24.5 1.0
CE B:LYS89 4.6 37.2 1.0
CA B:LYS93 4.7 22.7 1.0
CE B:LYS93 4.8 35.8 1.0
O B:HOH2074 4.8 23.8 1.0
CB B:ASN91 4.9 22.1 1.0

Chlorine binding site 5 out of 9 in 2wp6

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Chlorine binding site 5 out of 9 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1000

b:28.3
occ:1.00
 CL C:WP61000 0.0 28.3 1.0
CAJ C:WP61000 1.7 29.8 1.0
CAK C:WP61000 2.7 29.3 1.0
CAR C:WP61000 2.7 29.3 1.0
O C:GLY49 3.0 20.9 1.0
CE2 C:TYR110 3.7 30.9 1.0
C C:GLY49 3.8 19.8 1.0
O C:GLY13 3.9 21.0 1.0
CD1 C:LEU17 3.9 25.2 1.0
C C:GLY13 4.0 20.5 1.0
CA C:GLY49 4.0 19.3 1.0
CAL C:WP61000 4.0 30.4 1.0
CAS C:WP61000 4.0 28.5 1.0
N C:SER14 4.1 20.9 1.0
CA C:SER14 4.1 21.0 1.0
OH C:TYR110 4.2 30.1 1.0
CG2 C:VAL53 4.3 17.0 1.0
CZ C:TYR110 4.3 32.5 1.0
CB C:LEU17 4.4 24.0 1.0
O C:HOH2013 4.4 25.1 1.0
CD2 C:TYR110 4.5 30.9 1.0
CAT C:WP61000 4.6 30.3 1.0
CG C:LEU17 4.6 24.6 1.0
CA C:GLY13 4.7 19.9 1.0
OG C:SER14 4.7 24.0 1.0
O C:SER14 4.9 20.3 1.0
C C:SER14 5.0 20.6 1.0
O D:HOH2032 5.0 33.5 1.0
N C:GLY49 5.0 20.8 1.0
O C:ALA12 5.0 17.9 1.0
N C:GLY50 5.0 18.4 1.0

Chlorine binding site 6 out of 9 in 2wp6

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Chlorine binding site 6 out of 9 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1490

b:37.8
occ:1.00
 N C:TRP92 3.3 16.0 1.0
O C:HOH2028 3.7 41.0 1.0
CB C:TRP92 3.8 14.9 1.0
CD C:PRO187 3.8 20.0 1.0
N C:LYS93 3.9 16.8 1.0
OD1 C:ASN91 3.9 20.0 1.0
CA C:TRP92 4.0 15.4 1.0
CA C:ASN91 4.0 15.9 1.0
C C:ASN91 4.1 15.8 1.0
NZ C:LYS89 4.2 38.8 1.0
CG C:PRO187 4.2 18.7 1.0
OE1 C:GLU186 4.2 22.1 0.5
CG C:ASN91 4.3 18.5 1.0
O C:ALA90 4.3 19.1 1.0
CG C:LYS93 4.3 21.7 1.0
C C:TRP92 4.5 16.1 1.0
O C:HOH2062 4.5 24.5 1.0
CE C:LYS89 4.5 38.3 1.0
NZ C:LYS93 4.6 32.6 1.0
CB C:ASN91 4.8 15.8 1.0
CB C:LYS93 4.8 19.1 1.0
ND2 C:ASN91 4.9 19.9 1.0
CG C:TRP92 4.9 14.3 1.0
CA C:LYS93 4.9 18.3 1.0

Chlorine binding site 7 out of 9 in 2wp6

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Chlorine binding site 7 out of 9 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1491

b:35.8
occ:1.00
 CD C:PRO435 3.7 14.8 1.0
O C:HOH2174 3.8 30.4 1.0
N C:GLY433 3.8 13.6 1.0
CA C:GLY433 4.0 13.2 1.0
CG C:PRO435 4.0 13.7 1.0
C C:GLY433 4.3 13.8 1.0
CE1 C:PHE367 4.4 15.5 1.0
CG C:GLU436 4.4 13.3 1.0
CB C:PRO435 4.4 14.2 1.0
CG C:PRO371 4.6 15.9 1.0
O C:GLY433 4.7 14.1 1.0
N C:PRO435 4.7 13.9 1.0
N C:GLU436 4.8 13.9 1.0
N C:ALA434 4.8 13.2 1.0

Chlorine binding site 8 out of 9 in 2wp6

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Chlorine binding site 8 out of 9 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1000

b:15.8
occ:1.00
 CL D:WP61000 0.0 15.8 1.0
CAJ D:WP61000 1.7 16.2 1.0
CAR D:WP61000 2.7 16.2 1.0
CAK D:WP61000 2.7 17.1 1.0
O D:GLY49 3.0 11.8 1.0
O D:HOH2013 3.4 19.7 1.0
CE2 D:TYR110 3.6 20.6 1.0
CD1 D:LEU17 3.8 12.2 1.0
C D:GLY49 3.9 11.5 1.0
OH D:TYR110 4.0 19.6 1.0
CG2 D:VAL53 4.0 11.0 1.0
O D:GLY13 4.0 12.0 1.0
CAS D:WP61000 4.0 16.7 1.0
CA D:SER14 4.0 12.7 1.0
CAL D:WP61000 4.0 17.6 1.0
C D:GLY13 4.1 11.8 1.0
CZ D:TYR110 4.1 19.9 1.0
CA D:GLY49 4.2 11.9 1.0
N D:SER14 4.2 12.2 1.0
O D:HOH2029 4.3 21.1 1.0
CB D:LEU17 4.3 12.7 1.0
CAT D:WP61000 4.5 16.7 1.0
CD2 D:TYR110 4.5 19.5 1.0
CG D:LEU17 4.5 12.7 1.0
OG D:SER14 4.6 13.3 1.0
O D:SER14 4.9 14.6 1.0
CA D:GLY13 4.9 10.9 1.0
C D:SER14 4.9 13.8 1.0
CB D:SER14 4.9 11.9 1.0

Chlorine binding site 9 out of 9 in 2wp6

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Chlorine binding site 9 out of 9 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1487

b:35.6
occ:1.00
 OD1 D:ASN91 3.3 23.1 1.0
N D:TRP92 3.5 19.6 1.0
N D:LYS93 3.9 20.7 1.0
CA D:ASN91 4.0 19.9 1.0
CG D:ASN91 4.0 20.6 1.0
CB D:TRP92 4.1 19.5 1.0
C D:ASN91 4.1 19.8 1.0
CD D:PRO187 4.2 25.8 1.0
CA D:TRP92 4.3 19.6 1.0
CE D:LYS89 4.3 34.1 1.0
O D:ALA90 4.3 20.5 1.0
NZ D:LYS89 4.4 32.4 1.0
CG D:LYS93 4.4 24.2 1.0
CG D:PRO187 4.5 24.2 1.0
CB D:ASN91 4.6 19.6 1.0
CB D:LYS93 4.6 20.8 1.0
C D:TRP92 4.6 20.0 1.0
ND2 D:ASN91 4.8 18.4 1.0
CA D:LYS93 4.9 21.0 1.0
CD D:LYS93 4.9 28.2 1.0

Reference:

S.Patterson, M.S.Alphey, D.C.Jones, E.J.Shanks, I.P.Street, J.A.Frearson, P.G.Wyatt, I.H.Gilbert, A.H.Fairlamb. Dihydroquinazolines As A Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode By Protein Crystallography. J.Med.Chem. V. 54 6514 2011.
ISSN: ISSN 0022-2623
PubMed: 21851087
DOI: 10.1021/JM200312V
Page generated: Sat Jul 20 13:05:41 2024

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