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Chlorine in PDB 3gn2: Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730)

Protein crystallography data

The structure of Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730), PDB code: 3gn2 was solved by L.B.Tulloch, R.Brenk, W.N.Hunter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 67.42 / 1.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 74.895, 90.778, 82.861, 90.00, 115.85, 90.00
R / Rfree (%) 14.6 / 17.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730) (pdb code 3gn2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 binding sites of Chlorine where determined in the Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730), PDB code: 3gn2:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 3gn2

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Chlorine binding site 1 out of 10 in the Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl270

b:10.9
occ:1.00
 CLAC A:AX8270 0.0 10.9 1.0
CAO A:AX8270 1.7 8.2 1.0
CAJ A:AX8270 2.7 10.6 1.0
CAN A:AX8270 2.8 9.6 1.0
O A:TRP221 3.2 10.5 1.0
CLAB A:AX8270 3.2 12.2 1.0
CE3 A:TRP221 3.6 15.6 1.0
CB A:TRP221 3.7 11.4 1.0
CD2 A:LEU263 3.8 8.8 1.0
C A:TRP221 3.9 10.0 1.0
CA A:TRP221 3.9 8.1 1.0
CAM A:AX8270 4.0 8.9 1.0
CD1 A:LEU263 4.0 8.7 1.0
CAG A:AX8270 4.0 9.0 1.0
CG1 A:VAL206 4.1 11.6 1.0
CB A:VAL206 4.1 10.7 1.0
CB A:LYS224 4.2 10.2 1.0
CD A:LYS224 4.2 20.8 1.0
CD2 A:TRP221 4.3 15.1 1.0
CG A:TRP221 4.4 10.6 1.0
CG2 A:VAL206 4.5 12.6 1.0
CAF A:AX8270 4.5 7.2 1.0
CZ3 A:TRP221 4.6 18.5 1.0
CG A:LEU263 4.6 7.2 1.0
CG A:LYS224 4.8 13.2 1.0
O A:HOH610 4.9 34.0 1.0

Chlorine binding site 2 out of 10 in 3gn2

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Chlorine binding site 2 out of 10 in the Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl270

b:12.2
occ:1.00
 CLAB A:AX8270 0.0 12.2 1.0
CAN A:AX8270 1.7 9.6 1.0
CAG A:AX8270 2.7 9.0 1.0
CAO A:AX8270 2.7 8.2 1.0
CLAC A:AX8270 3.2 10.9 1.0
OXT D:ALA268 3.4 10.0 1.0
ND1 D:HIS267 3.5 9.4 1.0
CD A:LYS224 3.6 20.8 1.0
CZ3 A:TRP221 3.9 18.5 1.0
CE3 A:TRP221 3.9 15.6 1.0
CG D:HIS267 4.0 10.2 1.0
CAF A:AX8270 4.0 7.2 1.0
CB D:ALA268 4.0 11.8 1.0
CAJ A:AX8270 4.0 10.6 1.0
N D:ALA268 4.0 10.6 1.0
C D:ALA268 4.1 11.5 1.0
CD1 A:LEU263 4.1 8.7 1.0
CB D:HIS267 4.1 9.7 1.0
CE1 D:HIS267 4.2 14.8 1.0
CA D:ALA268 4.3 12.7 1.0
CD2 A:LEU263 4.5 8.8 1.0
CE A:MET163 4.5 12.3 1.0
CB A:LYS224 4.5 10.2 1.0
CAM A:AX8270 4.5 8.9 1.0
CG A:LEU263 4.6 7.2 1.0
CG A:LYS224 4.7 13.2 1.0
CE A:LYS224 4.7 17.8 1.0
C D:HIS267 4.7 9.8 1.0
O A:HOH333 4.8 11.4 1.0
CD2 D:HIS267 4.8 12.5 1.0
NE2 D:HIS267 4.9 14.9 1.0

Chlorine binding site 3 out of 10 in 3gn2

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Chlorine binding site 3 out of 10 in the Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl270

b:14.7
occ:1.00
 CLAC B:AX8270 0.0 14.7 1.0
CAO B:AX8270 1.7 10.7 1.0
CAJ B:AX8270 2.7 12.0 1.0
CAN B:AX8270 2.7 9.4 1.0
CLAB B:AX8270 3.2 14.4 1.0
O B:TRP221 3.4 9.4 1.0
CE3 B:TRP221 3.4 19.9 1.0
CB B:TRP221 3.7 15.7 1.0
CD2 B:LEU263 3.8 9.1 1.0
CA B:TRP221 3.9 12.0 1.0
C B:TRP221 4.0 10.7 1.0
CAM B:AX8270 4.0 10.0 1.0
CD1 B:LEU263 4.0 8.8 1.0
CAG B:AX8270 4.0 9.9 1.0
CD2 B:TRP221 4.2 21.6 1.0
CG1 B:VAL206 4.2 13.7 1.0
CD B:LYS224 4.2 18.2 1.0
CB B:LYS224 4.2 8.7 1.0
CB B:VAL206 4.2 12.5 1.0
CG B:TRP221 4.3 18.8 1.0
CZ3 B:TRP221 4.4 20.6 1.0
CAF B:AX8270 4.5 11.2 1.0
CG B:LEU263 4.5 6.5 1.0
CG2 B:VAL206 4.7 12.2 1.0
CG B:LYS224 4.7 12.5 1.0
O B:HOH582 5.0 28.0 1.0

Chlorine binding site 4 out of 10 in 3gn2

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Chlorine binding site 4 out of 10 in the Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl270

b:14.4
occ:1.00
 CLAB B:AX8270 0.0 14.4 1.0
CAN B:AX8270 1.7 9.4 1.0
CAG B:AX8270 2.7 9.9 1.0
CAO B:AX8270 2.7 10.7 1.0
CLAC B:AX8270 3.2 14.7 1.0
OXT C:ALA268 3.3 10.1 1.0
ND1 C:HIS267 3.4 9.6 1.0
CD B:LYS224 3.7 18.2 1.0
CZ3 B:TRP221 3.9 20.6 1.0
CG C:HIS267 4.0 9.1 1.0
CAF B:AX8270 4.0 11.2 1.0
CE3 B:TRP221 4.0 19.9 1.0
CAJ B:AX8270 4.0 12.0 1.0
N C:ALA268 4.0 9.1 1.0
CD1 B:LEU263 4.1 8.8 1.0
CB C:ALA268 4.1 10.4 1.0
C C:ALA268 4.1 11.2 1.0
CB C:HIS267 4.1 7.2 1.0
CE1 C:HIS267 4.2 10.9 1.0
CA C:ALA268 4.3 11.5 1.0
CAM B:AX8270 4.5 10.0 1.0
CD2 B:LEU263 4.5 9.1 1.0
CB B:LYS224 4.6 8.7 1.0
CG B:LEU263 4.6 6.5 1.0
CE B:MET163 4.6 15.4 1.0
C C:HIS267 4.7 9.5 1.0
CE B:LYS224 4.7 17.1 1.0
CG B:LYS224 4.7 12.5 1.0
O B:HOH311 4.8 13.3 1.0
CD2 C:HIS267 4.9 12.4 1.0
NE2 C:HIS267 5.0 12.2 1.0

Chlorine binding site 5 out of 10 in 3gn2

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Chlorine binding site 5 out of 10 in the Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl270

b:13.5
occ:1.00
 CLAC C:AX8270 0.0 13.5 1.0
CAO C:AX8270 1.7 12.4 1.0
CAJ C:AX8270 2.7 12.7 1.0
CAN C:AX8270 2.7 10.2 1.0
CLAB C:AX8270 3.2 13.8 1.0
O C:TRP221 3.2 14.2 1.0
CE3 C:TRP221 3.6 22.4 1.0
CB C:TRP221 3.7 18.8 1.0
C C:TRP221 3.8 15.8 1.0
CA C:TRP221 3.8 14.8 1.0
CD2 C:LEU263 3.9 11.4 1.0
CAM C:AX8270 4.0 9.4 1.0
CAG C:AX8270 4.0 10.2 1.0
CD1 C:LEU263 4.0 10.9 1.0
CB C:LYS224 4.2 11.8 1.0
CB C:VAL206 4.2 11.9 1.0
CG1 C:VAL206 4.2 10.5 1.0
CD2 C:TRP221 4.2 23.9 1.0
CD C:LYS224 4.3 16.9 1.0
CG C:TRP221 4.3 21.1 1.0
CAF C:AX8270 4.5 10.4 1.0
CZ3 C:TRP221 4.5 23.4 1.0
CG C:LEU263 4.6 8.6 1.0
CG2 C:VAL206 4.7 16.4 1.0
CG C:LYS224 4.8 13.4 1.0
O C:HOH514 4.9 31.3 1.0

Chlorine binding site 6 out of 10 in 3gn2

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Chlorine binding site 6 out of 10 in the Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl270

b:13.8
occ:1.00
 CLAB C:AX8270 0.0 13.8 1.0
CAN C:AX8270 1.7 10.2 1.0
CAG C:AX8270 2.7 10.2 1.0
CAO C:AX8270 2.7 12.4 1.0
CLAC C:AX8270 3.2 13.5 1.0
OXT B:ALA268 3.3 11.7 1.0
ND1 B:HIS267 3.5 13.6 1.0
CD C:LYS224 3.7 16.9 1.0
CZ3 C:TRP221 3.9 23.4 1.0
CE3 C:TRP221 3.9 22.4 1.0
CG B:HIS267 4.0 10.3 1.0
CAF C:AX8270 4.0 10.4 1.0
N B:ALA268 4.0 10.8 1.0
CAJ C:AX8270 4.0 12.7 1.0
CB B:ALA268 4.1 11.8 1.0
CB B:HIS267 4.1 7.9 1.0
C B:ALA268 4.1 14.0 1.0
CD1 C:LEU263 4.1 10.9 1.0
CE1 B:HIS267 4.2 14.9 1.0
CA B:ALA268 4.3 11.3 1.0
CAM C:AX8270 4.5 9.4 1.0
CD2 C:LEU263 4.5 11.4 1.0
CE C:MET163 4.6 13.9 1.0
CB C:LYS224 4.6 11.8 1.0
CG C:LEU263 4.6 8.6 1.0
C B:HIS267 4.7 9.4 1.0
CE C:LYS224 4.7 16.9 1.0
O C:HOH278 4.8 10.8 1.0
CG C:LYS224 4.8 13.4 1.0
CD2 B:HIS267 4.8 14.0 1.0
NE2 B:HIS267 5.0 13.0 1.0

Chlorine binding site 7 out of 10 in 3gn2

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Chlorine binding site 7 out of 10 in the Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl270

b:15.6
occ:1.00
 CLAC D:AX8270 0.0 15.6 1.0
CAO D:AX8270 1.7 14.1 1.0
CAJ D:AX8270 2.7 12.8 1.0
CAN D:AX8270 2.7 14.0 1.0
O D:TRP221 3.2 14.7 1.0
CLAB D:AX8270 3.2 16.6 1.0
CE3 D:TRP221 3.6 29.5 1.0
CB D:TRP221 3.7 23.0 1.0
CA D:TRP221 3.8 18.4 1.0
C D:TRP221 3.8 17.1 1.0
CD2 D:LEU263 3.9 9.8 1.0
CD1 D:LEU263 3.9 11.9 1.0
CD D:LYS224 4.0 21.9 1.0
CAM D:AX8270 4.0 11.3 1.0
CB D:LYS224 4.0 11.3 1.0
CAG D:AX8270 4.0 13.4 1.0
CD2 D:TRP221 4.3 28.8 1.0
CG1 D:VAL206 4.4 12.9 1.0
CG D:TRP221 4.4 25.7 1.0
CG D:LYS224 4.4 16.5 1.0
CAF D:AX8270 4.5 13.9 1.0
CZ3 D:TRP221 4.5 28.5 1.0
CG D:LEU263 4.6 9.7 1.0
CB D:VAL206 4.6 11.8 1.0
O D:HOH648 4.7 17.8 1.0
O D:HOH647 4.8 47.7 1.0

Chlorine binding site 8 out of 10 in 3gn2

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Chlorine binding site 8 out of 10 in the Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl270

b:16.6
occ:1.00
 CLAB D:AX8270 0.0 16.6 1.0
CAN D:AX8270 1.7 14.0 1.0
CAG D:AX8270 2.7 13.4 1.0
CAO D:AX8270 2.7 14.1 1.0
CLAC D:AX8270 3.2 15.6 1.0
OXT A:ALA268 3.3 11.4 1.0
ND1 A:HIS267 3.4 10.1 1.0
CD D:LYS224 3.4 21.9 1.0
CB A:ALA268 3.9 11.9 1.0
CZ3 D:TRP221 3.9 28.5 1.0
N A:ALA268 3.9 8.5 1.0
CG A:HIS267 3.9 11.5 1.0
C A:ALA268 4.0 12.8 1.0
CE3 D:TRP221 4.0 29.5 1.0
CAF D:AX8270 4.0 13.9 1.0
CAJ D:AX8270 4.0 12.8 1.0
CD1 D:LEU263 4.1 11.9 1.0
CB A:HIS267 4.1 8.5 1.0
CA A:ALA268 4.1 12.0 1.0
CE1 A:HIS267 4.1 14.2 1.0
CE D:LYS224 4.4 21.9 1.0
CB D:LYS224 4.5 11.3 1.0
CAM D:AX8270 4.5 11.3 1.0
CG D:LYS224 4.6 16.5 1.0
CD2 D:LEU263 4.6 9.8 1.0
C A:HIS267 4.6 8.8 1.0
CG D:LEU263 4.6 9.7 1.0
CE D:MET163 4.7 17.0 1.0
O D:HOH413 4.8 12.0 1.0
CD2 A:HIS267 4.8 13.2 1.0
NE2 A:HIS267 4.9 12.0 1.0
O A:ALA268 5.0 14.3 1.0
CA A:HIS267 5.0 8.3 1.0

Chlorine binding site 9 out of 10 in 3gn2

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Chlorine binding site 9 out of 10 in the Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl271

b:20.8
occ:0.75
 CLAC D:AX8271 0.0 20.8 0.8
CAO D:AX8271 1.7 19.4 0.8
CAJ D:AX8271 2.7 17.1 0.8
CAN D:AX8271 2.7 16.1 0.8
O7N D:NAP269 3.0 17.5 1.0
CAK D:AX8270 3.0 9.6 1.0
CLAB D:AX8271 3.2 15.6 0.8
O D:HOH649 3.2 33.8 1.0
NAS D:AX8270 3.4 10.6 1.0
C7N D:NAP269 3.5 11.5 1.0
C4N D:NAP269 3.6 10.2 1.0
C3N D:NAP269 3.8 11.9 1.0
CAR D:AX8270 4.0 13.2 1.0
CAM D:AX8271 4.0 17.3 0.8
O D:GLY205 4.0 10.6 1.0
CAG D:AX8271 4.0 16.5 0.8
CAP D:AX8270 4.0 9.7 1.0
O D:HOH690 4.2 28.5 1.0
N7N D:NAP269 4.3 11.6 1.0
NAA D:AX8270 4.4 7.7 1.0
CAI D:AX8270 4.4 11.9 1.0
CG2 D:VAL206 4.4 14.9 1.0
CAF D:AX8271 4.5 16.8 0.8
O D:HOH648 4.5 17.8 1.0
CAM D:AX8270 4.5 11.3 1.0
C5N D:NAP269 4.6 8.2 1.0
CA D:VAL206 4.7 10.5 1.0
CAQ D:AX8270 4.8 8.8 1.0
CB D:VAL206 4.8 11.8 1.0
NAL D:AX8270 4.8 9.7 1.0
C2N D:NAP269 4.9 11.1 1.0

Chlorine binding site 10 out of 10 in 3gn2

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Chlorine binding site 10 out of 10 in the Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor (DDD00066730) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl271

b:15.6
occ:0.75
 CLAB D:AX8271 0.0 15.6 0.8
CAN D:AX8271 1.7 16.1 0.8
CAG D:AX8271 2.7 16.5 0.8
CAO D:AX8271 2.7 19.4 0.8
NAL D:AX8270 3.1 9.7 1.0
CLAC D:AX8271 3.2 20.8 0.8
OH D:TYR174 3.2 13.9 1.0
CAP D:AX8270 3.3 9.7 1.0
CAQ D:AX8270 3.3 8.8 1.0
C5N D:NAP269 3.5 8.2 1.0
NAS D:AX8270 3.5 10.6 1.0
CAR D:AX8270 3.5 13.2 1.0
C4N D:NAP269 3.5 10.2 1.0
CZ D:TYR174 3.7 12.1 1.0
CE2 D:TYR174 3.8 11.5 1.0
CE2 D:PHE97 3.8 11.9 1.0
NAA D:AX8270 3.9 7.7 1.0
CAH D:AX8270 3.9 9.8 1.0
C6N D:NAP269 3.9 10.2 1.0
CAF D:AX8271 4.0 16.8 0.8
C3N D:NAP269 4.0 11.9 1.0
CAJ D:AX8271 4.0 17.1 0.8
CZ D:PHE97 4.2 14.4 1.0
CD2 D:PHE97 4.3 10.1 1.0
CAI D:AX8270 4.3 11.9 1.0
OD2 D:ASP161 4.3 11.6 1.0
CAK D:AX8270 4.3 9.6 1.0
N1N D:NAP269 4.4 10.9 1.0
C2N D:NAP269 4.4 11.1 1.0
CAM D:AX8271 4.5 17.3 0.8
CAD D:AX8270 4.7 11.1 1.0
CG D:ASP161 4.7 10.9 1.0
CE1 D:TYR174 4.8 10.9 1.0
C7N D:NAP269 4.8 11.5 1.0
CAE D:AX8270 4.8 12.2 1.0
CD2 D:TYR174 4.9 10.5 1.0
CE1 D:PHE97 4.9 17.6 1.0
OD1 D:ASP161 4.9 10.0 1.0
O2D D:NAP269 5.0 9.8 1.0

Reference:

C.P.Mpamhanga, D.Spinks, L.B.Tulloch, E.J.Shanks, D.A.Robinson, I.T.Collie, A.H.Fairlamb, P.G.Wyatt, J.A.Frearson, W.N.Hunter, I.H.Gilbert, R.Brenk. One Scaffold, Three Binding Modes: Novel and Selective Pteridine Reductase 1 Inhibitors Derived From Fragment Hits Discovered By Virtual Screening. J.Med.Chem. V. 52 4454 2009.
ISSN: ISSN 0022-2623
PubMed: 19527033
DOI: 10.1021/JM900414X
Page generated: Sat Jul 20 20:24:03 2024

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