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Chlorine in PDB 1g0n: Structure of Trihydroxynaphthalene Reductase in Complex with Nadph and 4,5,6,7-Tetrachloro-Phthalide

Enzymatic activity of Structure of Trihydroxynaphthalene Reductase in Complex with Nadph and 4,5,6,7-Tetrachloro-Phthalide

All present enzymatic activity of Structure of Trihydroxynaphthalene Reductase in Complex with Nadph and 4,5,6,7-Tetrachloro-Phthalide:
1.1.1.252;

Protein crystallography data

The structure of Structure of Trihydroxynaphthalene Reductase in Complex with Nadph and 4,5,6,7-Tetrachloro-Phthalide, PDB code: 1g0n was solved by D.Liao, G.S.Basarab, A.A.Gatenby, B.Valent, D.B.Jordan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 2.00
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 140.500, 140.500, 72.700, 90.00, 90.00, 120.00
R / Rfree (%) 19.5 / 24.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Trihydroxynaphthalene Reductase in Complex with Nadph and 4,5,6,7-Tetrachloro-Phthalide (pdb code 1g0n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Trihydroxynaphthalene Reductase in Complex with Nadph and 4,5,6,7-Tetrachloro-Phthalide, PDB code: 1g0n:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 1g0n

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Chlorine binding site 1 out of 4 in the Structure of Trihydroxynaphthalene Reductase in Complex with Nadph and 4,5,6,7-Tetrachloro-Phthalide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Trihydroxynaphthalene Reductase in Complex with Nadph and 4,5,6,7-Tetrachloro-Phthalide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:55.6
occ:1.00
 CL7 A:PHH402 0.0 55.6 1.0
C7 A:PHH402 1.7 53.5 1.0
C6 A:PHH402 2.7 51.4 1.0
C8 A:PHH402 2.7 54.7 1.0
O11 A:PHH402 3.1 48.6 1.0
CL8 A:PHH402 3.1 57.1 1.0
C5 A:PHH402 3.3 50.4 1.0
CG2 A:ILE165 3.3 18.0 1.0
SD A:MET283 3.8 32.3 1.0
N A:GLY210 3.8 17.5 1.0
CE2 A:TYR223 4.0 47.4 1.0
C2 A:PHH402 4.0 51.7 1.0
C A:GLY209 4.0 17.7 1.0
C9 A:PHH402 4.0 54.6 1.0
CA A:GLY210 4.3 17.6 1.0
CD2 A:TYR223 4.3 46.8 1.0
CG2 A:THR166 4.3 18.4 1.0
CA A:GLY209 4.3 17.4 1.0
CZ A:TYR223 4.4 47.3 1.0
CE A:MET283 4.4 36.1 1.0
O A:GLY209 4.5 16.6 1.0
C1 A:PHH402 4.5 53.9 1.0
O A:HOH440 4.5 21.9 1.0
O4 A:PHH402 4.7 50.6 1.0
OH A:TYR223 4.7 46.8 1.0
CB A:ILE165 4.7 16.9 1.0
OG A:SER164 4.9 14.9 1.0
CG A:TYR223 4.9 47.4 1.0
O A:PRO208 5.0 15.1 1.0

Chlorine binding site 2 out of 4 in 1g0n

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Chlorine binding site 2 out of 4 in the Structure of Trihydroxynaphthalene Reductase in Complex with Nadph and 4,5,6,7-Tetrachloro-Phthalide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Trihydroxynaphthalene Reductase in Complex with Nadph and 4,5,6,7-Tetrachloro-Phthalide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:57.1
occ:1.00
 CL8 A:PHH402 0.0 57.1 1.0
C8 A:PHH402 1.8 54.7 1.0
C7 A:PHH402 2.7 53.5 1.0
C9 A:PHH402 2.8 54.6 1.0
CL7 A:PHH402 3.1 55.6 1.0
CL9 A:PHH402 3.2 56.0 1.0
CZ3 A:TRP243 3.4 46.6 1.0
CA A:GLY210 3.5 17.6 1.0
CH2 A:TRP243 3.6 46.4 1.0
CE3 A:TRP243 3.8 44.1 1.0
N A:GLY210 3.9 17.5 1.0
CG A:TYR223 4.0 47.4 1.0
C6 A:PHH402 4.0 51.4 1.0
CD1 A:TYR223 4.0 46.3 1.0
C1 A:PHH402 4.1 53.9 1.0
CZ2 A:TRP243 4.2 44.6 1.0
SD A:MET283 4.2 32.3 1.0
CD2 A:TYR223 4.2 46.8 1.0
O A:HOH440 4.3 21.9 1.0
CD2 A:TRP243 4.3 43.5 1.0
CB A:TYR223 4.3 48.6 1.0
CE1 A:TYR223 4.4 45.7 1.0
CE2 A:TRP243 4.5 44.3 1.0
C2 A:PHH402 4.5 51.7 1.0
CE A:MET283 4.6 36.1 1.0
CE2 A:TYR223 4.6 47.4 1.0
CZ A:TYR223 4.7 47.3 1.0
C A:GLY209 4.9 17.7 1.0
C A:GLY210 4.9 19.9 1.0

Chlorine binding site 3 out of 4 in 1g0n

Go back to Chlorine Binding Sites List in 1g0n
Chlorine binding site 3 out of 4 in the Structure of Trihydroxynaphthalene Reductase in Complex with Nadph and 4,5,6,7-Tetrachloro-Phthalide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Trihydroxynaphthalene Reductase in Complex with Nadph and 4,5,6,7-Tetrachloro-Phthalide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:56.0
occ:1.00
 CL9 A:PHH402 0.0 56.0 1.0
C9 A:PHH402 1.8 54.6 1.0
C1 A:PHH402 2.7 53.9 1.0
C8 A:PHH402 2.7 54.7 1.0
CL10 A:PHH402 3.2 56.4 1.0
CL8 A:PHH402 3.2 57.1 1.0
CD1 A:TYR216 3.3 44.2 1.0
CA A:CYS220 3.3 57.3 1.0
CB A:CYS220 3.6 58.7 1.0
O A:TYR216 3.8 52.2 1.0
CE1 A:TYR216 3.9 42.5 1.0
CA A:TYR216 3.9 49.2 1.0
N A:CYS220 3.9 55.0 1.0
C2 A:PHH402 4.0 51.7 1.0
CD1 A:TYR223 4.0 46.3 1.0
CG A:TYR216 4.0 44.8 1.0
CE1 A:TYR223 4.0 45.7 1.0
C7 A:PHH402 4.0 53.5 1.0
C A:TYR216 4.3 51.7 1.0
CB A:TYR216 4.3 47.4 1.0
CA A:GLY210 4.4 17.6 1.0
O7N A:NDP400 4.5 19.8 1.0
C6 A:PHH402 4.5 51.4 1.0
C A:CYS220 4.5 57.6 1.0
CZ3 A:TRP243 4.6 46.6 1.0
C A:VAL219 4.6 54.4 1.0
O A:CYS220 4.6 58.3 1.0
CH2 A:TRP243 4.8 46.4 1.0
O A:VAL219 4.9 51.2 1.0
CG2 A:VAL219 4.9 57.4 1.0
CG A:TYR223 4.9 47.4 1.0
CZ A:TYR223 4.9 47.3 1.0
CZ A:TYR216 5.0 42.7 1.0

Chlorine binding site 4 out of 4 in 1g0n

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Chlorine binding site 4 out of 4 in the Structure of Trihydroxynaphthalene Reductase in Complex with Nadph and 4,5,6,7-Tetrachloro-Phthalide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Trihydroxynaphthalene Reductase in Complex with Nadph and 4,5,6,7-Tetrachloro-Phthalide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:56.4
occ:1.00
 CL10 A:PHH402 0.0 56.4 1.0
C1 A:PHH402 1.7 53.9 1.0
C2 A:PHH402 2.7 51.7 1.0
C9 A:PHH402 2.8 54.6 1.0
CA A:TYR216 3.0 49.2 1.0
O A:MET215 3.0 46.3 1.0
N A:TYR216 3.2 48.3 1.0
C A:MET215 3.2 45.8 1.0
C3 A:PHH402 3.2 49.3 1.0
CL9 A:PHH402 3.2 56.0 1.0
CG2 A:VAL219 3.2 57.4 1.0
O7N A:NDP400 3.5 19.8 1.0
CG A:MET215 3.6 36.7 1.0
C7N A:NDP400 3.9 19.5 1.0
C A:TYR216 3.9 51.7 1.0
O A:TYR216 4.0 52.2 1.0
C6 A:PHH402 4.0 51.4 1.0
N7N A:NDP400 4.0 22.3 1.0
CB A:MET215 4.0 38.9 1.0
CB A:TYR216 4.1 47.4 1.0
C8 A:PHH402 4.1 54.7 1.0
CA A:MET215 4.2 42.8 1.0
SD A:MET215 4.3 36.0 1.0
CE1 A:TYR223 4.4 45.7 1.0
O4 A:PHH402 4.5 50.6 1.0
C7 A:PHH402 4.5 53.5 1.0
OH A:TYR223 4.6 46.8 1.0
N A:CYS220 4.7 55.0 1.0
CB A:VAL219 4.7 57.8 1.0
C3N A:NDP400 4.8 19.1 1.0
CG A:TYR216 4.9 44.8 1.0
CD1 A:TYR216 4.9 44.2 1.0
C A:VAL219 4.9 54.4 1.0
CZ A:TYR223 4.9 47.3 1.0
C5 A:PHH402 4.9 50.4 1.0

Reference:

D.Liao, G.S.Basarab, A.A.Gatenby, B.Valent, D.B.Jordan. Structures of Trihydroxynaphthalene Reductase-Fungicide Complexes: Implications For Structure-Based Design and Catalysis. Structure V. 9 19 2001.
ISSN: ISSN 0969-2126
PubMed: 11342131
DOI: 10.1016/S0969-2126(00)00548-7
Page generated: Sat Dec 12 08:35:41 2020

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