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Chlorine in PDB 2wpc: Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00073357)

Enzymatic activity of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00073357)

All present enzymatic activity of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00073357):
1.8.1.12;

Protein crystallography data

The structure of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00073357), PDB code: 2wpc 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) 46.881 / 2.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 101.250, 63.430, 169.370, 90.00, 98.58, 90.00
R / Rfree (%) 16.52 / 23.2

Other elements in 2wpc:

The structure of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00073357) also contains other interesting chemical elements:

Sodium (Na) 8 atoms

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 15;

Binding sites:

The binding sites of Chlorine atom in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00073357) (pdb code 2wpc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 15 binding sites of Chlorine where determined in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00073357), PDB code: 2wpc:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 15 in 2wpc

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Chlorine binding site 1 out of 15 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00073357)


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 (DDD00073357) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1000

b:15.3
occ:1.00
 CLA A:WP71000 0.0 15.3 1.0
CAK A:WP71000 1.7 15.3 1.0
CAX A:WP71000 2.6 13.0 1.0
CAL A:WP71000 2.7 16.1 1.0
O A:GLY49 3.4 14.5 1.0
CD1 A:LEU17 3.8 11.8 1.0
CE2 A:TYR110 3.8 16.5 1.0
CAY A:WP71000 3.9 13.7 1.0
OH A:TYR110 3.9 16.0 1.0
CAM A:WP71000 3.9 17.2 1.0
O A:GLY13 4.1 7.4 1.0
CA A:SER14 4.1 12.4 1.0
CG2 A:VAL53 4.1 8.1 1.0
C A:GLY49 4.1 12.7 1.0
C A:GLY13 4.2 10.5 1.0
CA A:GLY49 4.2 13.4 1.0
N A:SER14 4.3 11.5 1.0
CB A:LEU17 4.3 12.2 1.0
CZ A:TYR110 4.4 15.0 1.0
CAZ A:WP71000 4.4 18.9 1.0
O A:HOH3010 4.4 15.3 1.0
CG A:LEU17 4.6 11.8 1.0
OG A:SER14 4.6 14.3 1.0
CD2 A:TYR110 4.8 17.9 1.0
O B:HOH3318 4.9 34.9 1.0
CA A:GLY13 4.9 10.6 1.0
O A:SER14 4.9 11.3 1.0
CB A:SER14 4.9 12.2 1.0
C A:SER14 5.0 12.1 1.0

Chlorine binding site 2 out of 15 in 2wpc

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Chlorine binding site 2 out of 15 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00073357)


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 (DDD00073357) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1488

b:15.4
occ:1.00
 N A:TRP92 3.4 15.0 1.0
O A:HOH3062 3.5 26.6 1.0
OD1 A:ASN91 3.6 14.2 1.0
CB A:TRP92 3.7 12.8 1.0
N A:LYS93 3.7 13.8 1.0
CD A:PRO187 3.9 17.5 1.0
CG A:LYS93 3.9 19.1 1.0
CA A:TRP92 4.0 13.0 1.0
C A:ASN91 4.0 15.9 1.0
CA A:ASN91 4.0 16.6 1.0
CE A:LYS89 4.1 36.7 1.0
CD A:LYS93 4.1 25.6 1.0
O A:ALA90 4.2 18.7 1.0
CG A:PRO187 4.2 18.0 1.0
NZ A:LYS89 4.3 39.2 1.0
CG A:ASN91 4.3 16.3 1.0
C A:TRP92 4.4 13.2 1.0
CB A:LYS93 4.5 15.0 1.0
NZ A:LYS93 4.5 38.6 1.0
CB A:ASN91 4.7 16.1 1.0
CA A:LYS93 4.8 13.8 1.0
O A:HOH3169 4.9 18.5 1.0
CG A:TRP92 4.9 14.5 1.0
CE A:LYS93 4.9 31.7 1.0
O A:ASN91 5.0 15.1 1.0

Chlorine binding site 3 out of 15 in 2wpc

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Chlorine binding site 3 out of 15 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00073357)


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 (DDD00073357) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1489

b:22.9
occ:1.00
 O A:HOH3204 2.8 14.4 1.0
N A:ARG222 3.4 17.5 1.0
NH1 A:ARG222 3.5 46.5 1.0
CD1 A:TYR221 3.7 15.4 1.0
CB A:ARG222 3.8 20.1 1.0
CA A:GLY195 3.9 10.8 1.0
CG2 A:ILE285 4.0 9.6 1.0
N A:GLY195 4.0 11.8 1.0
CA A:TYR221 4.0 15.4 1.0
CA A:ARG222 4.2 19.8 1.0
C A:TYR221 4.2 15.6 1.0
OD1 A:ASN254 4.2 20.3 1.0
CD A:ARG222 4.2 33.4 1.0
CG A:ARG222 4.3 24.4 1.0
CE1 A:TYR221 4.3 14.6 1.0
O A:HOH3160 4.5 27.3 1.0
CG1 A:VAL194 4.5 7.5 1.0
CZ A:ARG222 4.5 44.8 1.0
O A:CYS220 4.6 15.9 1.0
CG A:TYR221 4.7 16.1 1.0
C A:GLY195 4.7 11.4 1.0
N A:GLY196 4.8 11.6 1.0
NE A:ARG222 4.8 40.8 1.0
C A:VAL194 4.8 11.9 1.0
CB A:TYR221 4.8 13.9 1.0
CB A:ILE285 5.0 12.3 1.0

Chlorine binding site 4 out of 15 in 2wpc

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Chlorine binding site 4 out of 15 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00073357)


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 (DDD00073357) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1490

b:32.8
occ:1.00
 ND2 A:ASN224 3.2 34.5 1.0
NH2 A:ARG235 3.4 14.4 1.0
O A:HOH3178 3.5 43.4 1.0
NH1 A:ARG228 3.6 32.2 1.0
NE A:ARG228 3.7 32.2 1.0
N A:LEU225 3.8 17.6 1.0
N A:ASN224 3.9 21.3 1.0
O A:LEU225 3.9 14.7 1.0
CB A:ASN223 4.1 21.4 1.0
CZ A:ARG228 4.1 34.0 1.0
CB A:LEU225 4.3 16.1 1.0
CG A:ASN224 4.4 29.1 1.0
CA A:LEU225 4.5 15.5 1.0
CA A:ASN224 4.5 21.2 1.0
CZ A:ARG235 4.6 17.1 1.0
C A:ASN224 4.6 19.3 1.0
C A:LEU225 4.7 16.4 1.0
CG A:ARG228 4.7 19.4 1.0
C A:ASN223 4.8 21.2 1.0
OH A:TYR221 4.8 22.2 1.0
CE2 A:TYR221 4.8 21.0 1.0
CD A:ARG228 4.9 27.8 1.0
NH1 A:ARG235 4.9 11.7 1.0
CB A:ASN224 4.9 24.3 1.0

Chlorine binding site 5 out of 15 in 2wpc

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Chlorine binding site 5 out of 15 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00073357)


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 (DDD00073357) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1000

b:24.8
occ:1.00
 CLA B:WP71000 0.0 24.8 1.0
CAK B:WP71000 1.7 24.9 1.0
CAX B:WP71000 2.7 22.2 1.0
CAL B:WP71000 2.8 25.4 1.0
O B:GLY49 3.0 16.9 1.0
CE2 B:TYR110 3.6 22.2 1.0
O B:GLY13 3.9 15.2 1.0
C B:GLY49 3.9 17.2 1.0
CD1 B:LEU17 3.9 19.0 1.0
CA B:SER14 4.0 18.6 1.0
CAY B:WP71000 4.0 26.6 1.0
CG2 B:VAL53 4.0 15.8 1.0
OH B:TYR110 4.0 25.4 1.0
C B:GLY13 4.0 17.1 1.0
CAM B:WP71000 4.1 25.0 1.0
N B:SER14 4.1 17.0 1.0
CA B:GLY49 4.2 18.1 1.0
O B:HOH3004 4.2 27.9 1.0
CZ B:TYR110 4.3 22.2 1.0
CB B:LEU17 4.5 21.5 1.0
OG B:SER14 4.5 15.4 1.0
CAZ B:WP71000 4.5 28.1 1.0
CG B:LEU17 4.6 21.2 1.0
CD2 B:TYR110 4.7 22.8 1.0
CB B:SER14 4.8 17.8 1.0
O B:SER14 4.9 21.8 1.0
C B:SER14 4.9 20.2 1.0
CA B:GLY13 5.0 17.3 1.0

Chlorine binding site 6 out of 15 in 2wpc

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Chlorine binding site 6 out of 15 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00073357)


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 (DDD00073357) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2001

b:20.9
occ:1.00
 N B:TRP92 3.5 19.0 1.0
OD1 B:ASN91 3.6 16.9 1.0
N B:LYS93 3.7 19.4 1.0
CB B:TRP92 3.7 17.9 1.0
CD B:PRO187 3.8 21.9 1.0
CA B:TRP92 4.0 19.1 1.0
CA B:ASN91 4.0 19.0 1.0
NZ B:LYS93 4.0 31.4 1.0
NZ B:LYS89 4.1 31.4 1.0
C B:ASN91 4.1 19.1 1.0
CG B:PRO187 4.2 21.6 1.0
CG B:LYS93 4.3 24.8 1.0
C B:TRP92 4.3 18.3 1.0
O B:ALA90 4.3 20.5 1.0
CG B:ASN91 4.4 21.7 1.0
CB B:LYS93 4.6 21.5 1.0
CD B:LYS93 4.6 27.1 1.0
OE2 B:GLU186 4.7 40.2 1.0
CA B:LYS93 4.7 19.8 1.0
CE B:LYS89 4.8 33.9 1.0
CB B:ASN91 4.8 18.8 1.0
CG B:TRP92 4.9 20.9 1.0
CE B:LYS93 4.9 31.6 1.0
O B:HOH3058 5.0 20.3 1.0

Chlorine binding site 7 out of 15 in 2wpc

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Chlorine binding site 7 out of 15 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00073357)


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 (DDD00073357) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2002

b:15.4
occ:1.00
 O B:HOH3044 2.9 32.1 1.0
O B:HOH3180 3.2 28.1 1.0
O B:HOH3176 3.4 20.3 1.0
N B:ARG222 3.5 15.6 1.0
CG2 B:ILE285 3.6 13.5 1.0
CD B:ARG222 3.7 22.6 1.0
CD1 B:TYR221 3.8 21.9 1.0
CB B:ARG222 3.8 19.4 1.0
CG B:ARG222 3.9 19.7 1.0
CA B:GLY195 3.9 11.6 1.0
O B:HOH3133 4.0 25.2 1.0
N B:GLY195 4.0 11.4 1.0
OD1 B:ASN254 4.1 24.9 1.0
CA B:TYR221 4.1 15.1 1.0
C B:TYR221 4.3 15.5 1.0
CA B:ARG222 4.3 18.7 1.0
CE1 B:TYR221 4.3 19.4 1.0
CG1 B:VAL194 4.4 10.2 1.0
O B:CYS220 4.5 14.7 1.0
CB B:ILE285 4.5 15.8 1.0
NH1 B:ARG222 4.5 38.4 1.0
NE B:ARG222 4.6 30.5 1.0
N B:GLY196 4.7 11.6 1.0
C B:GLY195 4.8 12.4 1.0
CG B:TYR221 4.8 17.2 1.0
C B:VAL194 4.8 10.8 1.0
CB B:TYR221 5.0 15.1 1.0
CZ B:ARG222 5.0 35.5 1.0

Chlorine binding site 8 out of 15 in 2wpc

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Chlorine binding site 8 out of 15 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00073357)


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 (DDD00073357) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2003

b:34.8
occ:1.00
 ND2 B:ASN224 3.0 34.0 1.0
NH2 B:ARG228 3.4 39.4 1.0
NE B:ARG228 3.5 33.9 1.0
O B:HOH3149 3.5 30.2 1.0
NH2 B:ARG235 3.6 11.3 1.0
N B:LEU225 3.7 17.4 1.0
N B:ASN224 3.8 19.1 1.0
CZ B:ARG228 3.9 37.0 1.0
CB B:ASN223 3.9 20.9 1.0
O B:LEU225 4.0 13.9 1.0
CG B:ASN224 4.2 29.7 1.0
CB B:LEU225 4.3 18.0 1.0
CA B:LEU225 4.4 17.6 1.0
CA B:ASN224 4.4 20.3 1.0
C B:ASN224 4.4 18.8 1.0
C B:ASN223 4.6 20.2 1.0
CD B:ARG228 4.6 29.2 1.0
CG B:ARG228 4.7 23.2 1.0
C B:LEU225 4.7 16.0 1.0
CZ B:ARG235 4.7 15.2 1.0
CE2 B:TYR221 4.8 17.6 1.0
CB B:ASN224 4.8 22.5 1.0
CA B:ASN223 4.9 20.6 1.0
OH B:TYR221 4.9 24.8 1.0
CG B:ASN223 5.0 23.2 1.0

Chlorine binding site 9 out of 15 in 2wpc

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Chlorine binding site 9 out of 15 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00073357)


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 (DDD00073357) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1000

b:28.6
occ:1.00
 CLA C:WP71000 0.0 28.6 1.0
CAK C:WP71000 1.8 30.1 1.0
CAL C:WP71000 2.7 27.7 1.0
CAX C:WP71000 2.7 25.7 1.0
O C:HOH3008 3.0 29.5 1.0
O C:GLY49 3.2 18.6 1.0
CE2 C:TYR110 3.7 28.6 1.0
O C:GLY13 3.8 20.9 1.0
CD1 C:LEU17 3.9 22.1 1.0
CA C:SER14 4.0 19.7 1.0
CAY C:WP71000 4.0 25.4 1.0
OH C:TYR110 4.0 29.5 1.0
CAM C:WP71000 4.0 28.6 1.0
C C:GLY49 4.1 18.3 1.0
CG2 C:VAL53 4.1 14.9 1.0
C C:GLY13 4.1 20.2 1.0
O C:HOH3038 4.2 24.6 1.0
N C:SER14 4.2 19.6 1.0
CA C:GLY49 4.3 18.2 1.0
CZ C:TYR110 4.3 29.8 1.0
CAZ C:WP71000 4.5 29.4 1.0
OG C:SER14 4.6 20.9 1.0
CB C:LEU17 4.6 24.1 1.0
CG C:LEU17 4.7 24.0 1.0
CD2 C:TYR110 4.7 30.6 1.0
O C:SER14 4.8 18.8 1.0
CB C:SER14 4.9 18.8 1.0
C C:SER14 4.9 20.0 1.0

Chlorine binding site 10 out of 15 in 2wpc

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Chlorine binding site 10 out of 15 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00073357)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00073357) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1490

b:16.8
occ:1.00
 O C:HOH3188 3.1 18.3 1.0
N C:ARG222 3.6 15.6 1.0
CD C:ARG222 3.7 30.8 1.0
CA C:GLY195 3.7 12.2 1.0
CG2 C:ILE285 3.8 17.2 1.0
NH1 C:ARG222 3.9 38.7 1.0
CD1 C:TYR221 3.9 21.5 1.0
CB C:ARG222 3.9 19.9 1.0
CG C:ARG222 4.0 22.5 1.0
N C:GLY195 4.0 12.9 1.0
CA C:TYR221 4.1 15.4 1.0
OD1 C:ASN254 4.3 20.2 1.0
C C:TYR221 4.4 15.5 1.0
CA C:ARG222 4.4 18.7 1.0
NE C:ARG222 4.4 33.1 1.0
CE1 C:TYR221 4.4 20.9 1.0
CG1 C:VAL194 4.4 6.8 1.0
O C:CYS220 4.4 16.4 1.0
CZ C:ARG222 4.5 37.8 1.0
C C:GLY195 4.6 13.1 1.0
CB C:ILE285 4.6 19.6 1.0
N C:GLY196 4.7 12.8 1.0
C C:VAL194 4.8 12.1 1.0
CG C:TYR221 4.9 16.0 1.0
N C:TYR221 4.9 13.3 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 13:07:00 2024

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