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Chlorine in PDB 6el3: Structure of Progesterone 5BETA-Reductase From Arabidopsis Thaliana in Complex with Nadp

Enzymatic activity of Structure of Progesterone 5BETA-Reductase From Arabidopsis Thaliana in Complex with Nadp

All present enzymatic activity of Structure of Progesterone 5BETA-Reductase From Arabidopsis Thaliana in Complex with Nadp:
1.3.1.3;

Protein crystallography data

The structure of Structure of Progesterone 5BETA-Reductase From Arabidopsis Thaliana in Complex with Nadp, PDB code: 6el3 was solved by Y.A.Muller, K.Schmidt, C.Egerer-Sieber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.90 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 92.460, 94.860, 313.530, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 21.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Progesterone 5BETA-Reductase From Arabidopsis Thaliana in Complex with Nadp (pdb code 6el3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Structure of Progesterone 5BETA-Reductase From Arabidopsis Thaliana in Complex with Nadp, PDB code: 6el3:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6el3

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Chlorine binding site 1 out of 6 in the Structure of Progesterone 5BETA-Reductase From Arabidopsis Thaliana in Complex with Nadp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Progesterone 5BETA-Reductase From Arabidopsis Thaliana in Complex with Nadp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:23.9
occ:1.00
 OH A:TYR178 2.9 15.2 1.0
N A:MLY147 3.2 12.1 1.0
N A:THR146 3.3 15.9 1.0
CA A:GLY145 3.4 14.4 1.0
C6N A:NAP401 3.4 15.2 1.0
C A:GLY145 3.5 16.4 1.0
CE A:MLY147 3.5 24.7 1.0
CB A:MLY147 3.6 16.8 1.0
CG A:MLY147 3.6 22.2 1.0
C5N A:NAP401 3.7 16.8 1.0
CE2 A:TYR178 3.7 14.3 1.0
CZ A:TYR178 3.8 14.7 1.0
CA A:MLY147 4.0 15.3 1.0
CD A:MLY147 4.1 22.2 1.0
C A:THR146 4.2 14.8 1.0
CA A:THR146 4.2 15.2 1.0
O A:GLY145 4.2 16.3 1.0
N A:GLY145 4.3 14.9 1.0
N1N A:NAP401 4.4 15.6 1.0
O A:PRO202 4.5 15.9 1.0
O2D A:NAP401 4.5 15.5 1.0
CB A:THR146 4.6 18.3 1.0
NZ A:MLY147 4.6 25.8 1.0
O A:THR144 4.6 11.6 1.0
C4N A:NAP401 4.7 16.4 1.0
C A:THR144 4.8 14.3 1.0
CH2 A:MLY147 4.8 23.8 1.0
C1D A:NAP401 4.8 13.4 1.0
CH1 A:MLY147 4.8 29.8 1.0

Chlorine binding site 2 out of 6 in 6el3

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Chlorine binding site 2 out of 6 in the Structure of Progesterone 5BETA-Reductase From Arabidopsis Thaliana in Complex with Nadp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Progesterone 5BETA-Reductase From Arabidopsis Thaliana in Complex with Nadp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:25.9
occ:1.00
 OH B:TYR178 2.9 14.3 1.0
N B:MLY147 3.2 14.9 1.0
N B:THR146 3.4 14.8 1.0
C6N B:NAP401 3.5 15.1 1.0
CB B:MLY147 3.5 17.0 1.0
CA B:GLY145 3.5 12.4 1.0
C B:GLY145 3.5 15.7 1.0
CE B:MLY147 3.5 25.0 1.0
CG B:MLY147 3.5 20.3 1.0
CE2 B:TYR178 3.6 15.7 1.0
C5N B:NAP401 3.7 13.8 1.0
CZ B:TYR178 3.7 14.3 1.0
CA B:MLY147 3.9 14.7 1.0
CD B:MLY147 4.1 23.8 1.0
C B:THR146 4.1 13.9 1.0
CA B:THR146 4.2 14.7 1.0
O B:GLY145 4.3 14.1 1.0
N B:GLY145 4.4 13.5 1.0
N1N B:NAP401 4.4 16.4 1.0
O2D B:NAP401 4.4 15.3 1.0
O B:PRO202 4.6 14.5 1.0
CB B:THR146 4.6 17.1 1.0
O B:THR144 4.7 16.6 1.0
NZ B:MLY147 4.7 29.3 1.0
C4N B:NAP401 4.8 15.2 1.0
C1D B:NAP401 4.8 16.6 1.0
C B:THR144 4.8 13.9 1.0
CH1 B:MLY147 4.8 25.7 1.0
CH2 B:MLY147 4.9 22.2 1.0
CD2 B:TYR178 5.0 14.0 1.0

Chlorine binding site 3 out of 6 in 6el3

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Chlorine binding site 3 out of 6 in the Structure of Progesterone 5BETA-Reductase From Arabidopsis Thaliana in Complex with Nadp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Progesterone 5BETA-Reductase From Arabidopsis Thaliana in Complex with Nadp within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl402

b:24.7
occ:1.00
 OH C:TYR178 2.8 15.2 1.0
N C:MLY147 3.3 14.8 1.0
C6N C:NAP401 3.4 15.2 1.0
N C:THR146 3.5 15.2 1.0
CG C:MLY147 3.5 20.0 1.0
CB C:MLY147 3.6 17.4 1.0
CA C:GLY145 3.6 13.4 1.0
C C:GLY145 3.6 15.4 1.0
C5N C:NAP401 3.6 14.2 1.0
CE2 C:TYR178 3.7 15.4 1.0
CZ C:TYR178 3.7 12.8 1.0
CE C:MLY147 3.9 22.1 1.0
NZ C:MLY147 3.9 24.4 1.0
CA C:MLY147 4.0 18.8 1.0
CD C:MLY147 4.1 22.3 1.0
C C:THR146 4.2 16.4 1.0
CA C:THR146 4.3 13.9 1.0
O C:GLY145 4.3 12.7 1.0
N1N C:NAP401 4.4 16.6 1.0
O2D C:NAP401 4.4 13.5 1.0
N C:GLY145 4.4 13.9 1.0
O C:PRO202 4.7 14.4 1.0
CH1 C:MLY147 4.7 17.4 1.0
C4N C:NAP401 4.7 13.2 1.0
O C:THR144 4.7 12.7 1.0
CB C:THR146 4.8 17.0 1.0
C1D C:NAP401 4.8 13.7 1.0
C C:THR144 4.9 13.1 1.0

Chlorine binding site 4 out of 6 in 6el3

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Chlorine binding site 4 out of 6 in the Structure of Progesterone 5BETA-Reductase From Arabidopsis Thaliana in Complex with Nadp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Progesterone 5BETA-Reductase From Arabidopsis Thaliana in Complex with Nadp within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl402

b:22.6
occ:1.00
 OH D:TYR178 2.9 12.7 1.0
N D:MLY147 3.2 14.0 1.0
N D:THR146 3.4 12.1 1.0
CE D:MLY147 3.5 18.5 1.0
CB D:MLY147 3.5 17.2 1.0
C6N D:NAP401 3.5 13.8 1.0
CA D:GLY145 3.5 9.7 1.0
C D:GLY145 3.6 11.8 1.0
CG D:MLY147 3.6 20.6 1.0
C5N D:NAP401 3.7 12.7 1.0
CE2 D:TYR178 3.7 13.6 1.0
CZ D:TYR178 3.8 14.7 1.0
CA D:MLY147 3.9 12.8 1.0
CD D:MLY147 4.1 24.4 1.0
C D:THR146 4.2 15.9 1.0
CA D:THR146 4.2 12.6 1.0
O D:GLY145 4.3 14.1 1.0
N D:GLY145 4.4 12.2 1.0
N1N D:NAP401 4.4 13.7 1.0
O2D D:NAP401 4.5 13.0 1.0
O D:PRO202 4.6 12.1 1.0
NZ D:MLY147 4.6 25.1 1.0
CB D:THR146 4.6 16.3 1.0
CH1 D:MLY147 4.7 24.4 1.0
C4N D:NAP401 4.7 14.9 1.0
CH2 D:MLY147 4.7 21.8 1.0
O D:THR144 4.8 11.6 1.0
C D:THR144 4.9 12.6 1.0
C1D D:NAP401 4.9 11.6 1.0

Chlorine binding site 5 out of 6 in 6el3

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Chlorine binding site 5 out of 6 in the Structure of Progesterone 5BETA-Reductase From Arabidopsis Thaliana in Complex with Nadp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Progesterone 5BETA-Reductase From Arabidopsis Thaliana in Complex with Nadp within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl402

b:24.3
occ:1.00
 OH E:TYR178 2.9 14.8 1.0
N E:MLY147 3.2 14.4 1.0
N E:THR146 3.4 12.9 1.0
CG E:MLY147 3.5 16.6 1.0
CE E:MLY147 3.5 18.7 1.0
C6N E:NAP401 3.5 15.1 1.0
CB E:MLY147 3.5 15.5 1.0
CA E:GLY145 3.5 11.1 1.0
C E:GLY145 3.6 14.0 1.0
C5N E:NAP401 3.7 16.1 1.0
CE2 E:TYR178 3.7 13.9 1.0
CZ E:TYR178 3.8 13.1 1.0
CA E:MLY147 3.9 13.6 1.0
CD E:MLY147 4.0 22.9 1.0
C E:THR146 4.1 15.7 1.0
CA E:THR146 4.2 12.0 1.0
O E:GLY145 4.3 12.7 1.0
N E:GLY145 4.4 11.3 1.0
N1N E:NAP401 4.4 14.9 1.0
O2D E:NAP401 4.4 13.1 1.0
O E:PRO202 4.6 15.2 1.0
NZ E:MLY147 4.6 24.6 1.0
CB E:THR146 4.7 16.3 1.0
C4N E:NAP401 4.7 16.1 1.0
CH2 E:MLY147 4.7 21.8 1.0
O E:THR144 4.8 12.5 1.0
C1D E:NAP401 4.8 12.4 1.0
C E:THR144 4.9 11.8 1.0
CH1 E:MLY147 4.9 24.4 1.0

Chlorine binding site 6 out of 6 in 6el3

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Chlorine binding site 6 out of 6 in the Structure of Progesterone 5BETA-Reductase From Arabidopsis Thaliana in Complex with Nadp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Progesterone 5BETA-Reductase From Arabidopsis Thaliana in Complex with Nadp within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl402

b:24.2
occ:1.00
 OH F:TYR178 2.9 17.0 1.0
N F:MLY147 3.2 14.2 1.0
CE F:MLY147 3.4 19.4 1.0
N F:THR146 3.4 13.6 1.0
C6N F:NAP401 3.5 17.6 1.0
CB F:MLY147 3.5 18.1 1.0
CA F:GLY145 3.5 13.0 1.0
CG F:MLY147 3.5 18.3 1.0
C F:GLY145 3.6 15.6 1.0
C5N F:NAP401 3.7 15.9 1.0
CE2 F:TYR178 3.7 15.5 1.0
CZ F:TYR178 3.7 16.4 1.0
CA F:MLY147 4.0 17.1 1.0
CD F:MLY147 4.0 23.5 1.0
C F:THR146 4.2 16.9 1.0
CA F:THR146 4.3 12.9 1.0
O F:GLY145 4.3 14.8 1.0
N1N F:NAP401 4.4 18.5 1.0
N F:GLY145 4.4 12.5 1.0
O2D F:NAP401 4.5 16.6 1.0
NZ F:MLY147 4.5 26.4 1.0
O F:PRO202 4.6 14.6 1.0
CH1 F:MLY147 4.6 24.9 1.0
CB F:THR146 4.7 15.7 1.0
CH2 F:MLY147 4.7 20.9 1.0
C4N F:NAP401 4.7 14.7 1.0
O F:THR144 4.7 14.6 1.0
C1D F:NAP401 4.8 17.9 1.0
C F:THR144 4.9 13.6 1.0

Reference:

K.Schmidt, J.Petersen, J.Munkert, C.Egerer-Sieber, M.Hornig, Y.A.Muller, W.Kreis. Prises (Progesterone 5 Beta-Reductase and/or Iridoid Synthase-Like 1,4-Enone Reductases): Catalytic and Substrate Promiscuity Allows For Realization of Multiple Pathways in Plant Metabolism. Phytochemistry V. 156 9 2018.
ISSN: ISSN 1873-3700
PubMed: 30172078
DOI: 10.1016/J.PHYTOCHEM.2018.08.012
Page generated: Sat Jul 27 22:27:31 2024

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