Chlorine in PDB 8u06: Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)

Protein crystallography data

The structure of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site), PDB code: 8u06 was solved by P.Daniel-Ivad, K.S.Ryan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.75 / 1.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 54.114, 110.767, 66.987, 90, 107.6, 90
R / Rfree (%) 15.5 / 18.9

Other elements in 8u06:

The structure of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) also contains other interesting chemical elements:

Iodine (I) 13 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) (pdb code 8u06). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site), PDB code: 8u06:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 8u06

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Chlorine binding site 1 out of 9 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:61.6
occ:1.00
 O A:HOH608 3.3 41.8 1.0
NH1 B:ARG100 3.6 26.9 1.0
C A:GLY193 3.7 28.0 1.0
N A:PRO194 3.8 27.5 1.0
CA A:GLY193 3.8 29.4 1.0
CD A:PRO194 4.1 35.1 1.0
O A:GLY193 4.1 30.4 1.0
N A:GLY193 4.2 34.3 1.0
CA A:PRO194 4.4 25.4 1.0
O B:HOH632 4.4 51.1 1.0
CG A:PRO194 4.5 42.2 1.0
CZ B:ARG100 4.7 25.3 1.0

Chlorine binding site 2 out of 9 in 8u06

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Chlorine binding site 2 out of 9 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:46.7
occ:1.00
 O A:HOH760 3.0 44.7 1.0
C A:VAL49 3.7 21.8 1.0
N A:ALA50 3.7 23.9 1.0
CA A:ALA50 3.8 23.5 1.0
O A:VAL49 4.0 27.3 1.0
CB A:ALA50 4.0 24.5 1.0
O A:GLU48 4.0 26.3 1.0
O A:HOH569 4.1 29.0 1.0
CA A:VAL49 4.2 21.4 1.0
CG A:GLU48 4.2 28.1 1.0
C A:GLU48 4.3 23.7 1.0
CD A:GLU48 4.3 44.9 1.0
N A:VAL49 4.3 21.7 1.0
OE2 A:GLU48 4.4 30.8 1.0
O A:HOH570 4.6 31.7 1.0
CB A:GLU48 4.6 25.9 1.0
O A:HOH488 4.8 24.0 1.0
OE1 A:GLU48 4.8 32.1 1.0
O A:HOH481 5.0 38.3 1.0

Chlorine binding site 3 out of 9 in 8u06

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Chlorine binding site 3 out of 9 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:45.6
occ:1.00
 O A:HOH461 3.8 45.1 1.0
CD A:ARG209 3.8 31.8 1.0
CB A:ASN208 3.9 25.5 1.0
O A:ASN208 4.0 22.6 1.0
C A:ASN208 4.0 22.5 1.0
N A:ARG209 4.1 22.5 1.0
CG A:ARG209 4.1 25.1 1.0
CA A:ARG209 4.2 17.5 1.0
O A:HOH422 4.5 36.6 1.0
CA A:ASN208 4.6 21.2 1.0
CB A:ARG209 4.8 20.7 1.0
O A:HOH604 4.9 41.9 1.0

Chlorine binding site 4 out of 9 in 8u06

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Chlorine binding site 4 out of 9 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl307

b:43.1
occ:1.00
 O A:HOH711 3.2 39.9 1.0
N A:GLU70 3.4 22.4 1.0
N A:TYR69 3.8 20.4 1.0
NE2 A:HIS98 3.8 34.6 1.0
CB A:THR68 3.8 25.6 1.0
CB A:GLU70 3.9 28.3 1.0
CE1 A:HIS98 3.9 63.6 1.0
OG1 A:THR68 4.2 25.1 1.0
CB A:TYR69 4.3 18.6 1.0
CA A:GLU70 4.3 26.9 1.0
C A:TYR69 4.3 19.5 1.0
CA A:TYR69 4.3 19.8 1.0
CD2 A:HIS98 4.5 32.0 1.0
C A:THR68 4.5 20.3 1.0
CG2 A:THR68 4.6 26.8 1.0
CA A:THR68 4.6 18.4 1.0
ND1 A:HIS98 4.6 37.8 1.0
OE1 A:GLU70 4.7 71.6 1.0

Chlorine binding site 5 out of 9 in 8u06

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Chlorine binding site 5 out of 9 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl309

b:53.2
occ:1.00
 O B:HOH519 3.4 58.9 1.0
NH1 A:ARG100 3.6 28.5 1.0
C B:GLY193 3.7 23.9 1.0
N B:PRO194 3.8 24.9 1.0
O B:GLY193 3.9 27.4 1.0
CA B:GLY193 4.0 31.0 1.0
O B:HOH569 4.2 43.2 1.0
CA B:PRO194 4.2 23.4 1.0
N B:GLY193 4.2 23.4 1.0
CD B:PRO194 4.3 32.2 1.0
CZ A:ARG100 4.5 30.2 1.0
CG B:PRO194 4.6 43.8 1.0
NH2 A:ARG100 4.6 30.4 1.0
O A:HOH630 4.8 56.6 1.0
O A:HOH639 4.9 47.0 1.0
CB B:PRO194 5.0 25.2 1.0

Chlorine binding site 6 out of 9 in 8u06

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Chlorine binding site 6 out of 9 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl310

b:25.2
occ:1.00
 O B:HOH424 2.3 27.9 1.0
O B:HOH549 2.9 21.7 1.0
N B:ALA161 3.8 18.1 1.0
CB B:ALA161 4.0 16.7 1.0
OD1 B:ASP160 4.0 25.1 1.0
CB B:ALA103 4.1 16.3 1.0
ND2 B:ASN104 4.2 17.0 1.0
NE B:ARG100 4.3 24.6 1.0
CG B:ARG100 4.4 22.6 1.0
CA B:ALA161 4.5 14.4 1.0
CA B:ASP160 4.6 18.7 1.0
C B:ASP160 4.7 19.4 1.0
CA B:ARG100 4.7 17.3 1.0
O B:ARG100 4.8 20.4 1.0
CB B:ARG100 4.8 18.7 1.0
CD B:ARG100 4.9 25.6 1.0
O B:THR159 4.9 17.7 1.0

Chlorine binding site 7 out of 9 in 8u06

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Chlorine binding site 7 out of 9 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl311

b:34.4
occ:1.00
 O B:HOH420 3.6 44.1 1.0
CB B:ASN208 3.7 23.9 1.0
O B:ASN208 3.8 19.2 1.0
C B:ASN208 3.9 17.9 1.0
CD B:ARG209 4.0 37.0 1.0
N B:ARG209 4.0 18.8 1.0
CG B:ARG209 4.2 27.1 1.0
CA B:ARG209 4.2 17.4 1.0
O B:HOH495 4.2 51.4 1.0
O A:HOH663 4.3 53.6 1.0
CA B:ASN208 4.5 19.3 1.0
CG B:ASN208 4.8 32.8 1.0
CB B:ARG209 4.8 19.9 1.0
O B:HOH578 5.0 34.9 1.0

Chlorine binding site 8 out of 9 in 8u06

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Chlorine binding site 8 out of 9 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl312

b:46.6
occ:1.00
 C B:VAL49 3.8 26.7 1.0
N B:ALA50 3.8 27.6 1.0
O B:GLU48 3.9 31.5 1.0
CA B:ALA50 4.0 28.8 1.0
CG B:GLU48 4.0 32.5 1.0
O B:VAL49 4.0 28.1 1.0
CA B:VAL49 4.1 22.4 1.0
CB B:ALA50 4.1 27.0 1.0
C B:GLU48 4.2 25.0 1.0
O B:HOH475 4.2 37.2 1.0
N B:VAL49 4.3 24.3 1.0
CD B:GLU48 4.3 49.6 1.0
CB B:GLU48 4.5 29.9 1.0
OE2 B:GLU48 4.6 35.4 1.0
O B:HOH447 4.7 35.6 1.0
OE1 B:GLU48 4.8 41.3 1.0
O B:HOH421 4.8 27.6 1.0

Chlorine binding site 9 out of 9 in 8u06

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Chlorine binding site 9 out of 9 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl313

b:36.2
occ:1.00
 N B:GLU70 3.5 23.5 1.0
O B:HOH581 3.6 27.2 1.0
CB B:GLU70 3.8 28.3 1.0
CE1 B:HIS98 3.9 36.3 1.0
CB B:THR68 3.9 20.0 1.0
N B:TYR69 4.0 21.7 1.0
O B:HOH428 4.1 26.8 1.0
ND1 B:HIS98 4.1 23.6 1.0
CA B:GLU70 4.3 25.4 1.0
OG1 B:THR68 4.4 25.9 1.0
C B:TYR69 4.4 22.2 1.0
O B:HOH722 4.5 34.7 1.0
CA B:TYR69 4.6 18.2 1.0
CB B:TYR69 4.6 22.2 1.0
CG2 B:THR68 4.6 24.4 1.0
C B:THR68 4.8 23.3 1.0
CA B:THR68 4.8 20.4 1.0
NE2 B:HIS98 5.0 41.2 1.0

Reference:

P.Daniel-Ivad, K.S.Ryan. An Imine Reductase That Captures Reactive Intermediates in the Biosynthesis of the Indolocarbazole Reductasporine To Be Published.
Page generated: Sat Sep 28 19:31:20 2024

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