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Chlorine in PDB 6u0s: Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate

Protein crystallography data

The structure of Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate, PDB code: 6u0s was solved by R.Shi, M.Manenda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.12 / 2.52
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.339, 187.129, 239.089, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 24

Chlorine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate (pdb code 6u0s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 11 binding sites of Chlorine where determined in the Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate, PDB code: 6u0s:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 11 in 6u0s

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Chlorine binding site 1 out of 11 in the Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:59.3
occ:0.80
 O A:HOH711 2.9 47.3 1.0
O A:HOH720 2.9 42.9 1.0
N A:GLY328 3.1 26.2 1.0
N10 A:FAD601 3.1 55.6 0.8
C10 A:FAD601 3.1 51.7 0.8
N1 A:FAD601 3.3 44.9 0.8
C1' A:FAD601 3.4 61.5 0.8
CA A:GLY328 3.4 24.6 1.0
N A:LEU327 3.6 29.7 1.0
ND2 A:ASN321 3.7 37.0 1.0
CA A:PRO323 3.8 30.6 1.0
CA A:GLY326 4.0 28.1 1.0
C4X A:FAD601 4.0 48.5 0.8
C A:GLY326 4.1 30.8 1.0
O A:PRO323 4.1 37.1 1.0
C9A A:FAD601 4.1 45.1 0.8
C2 A:FAD601 4.1 43.9 0.8
O A:PRO322 4.2 32.6 1.0
C A:LEU327 4.2 30.1 1.0
C A:PRO323 4.2 32.9 1.0
N A:GLY326 4.5 26.6 1.0
CA A:LEU327 4.5 29.6 1.0
C A:GLY328 4.5 28.7 1.0
O3' A:FAD601 4.6 54.7 1.0
N A:LEU329 4.6 32.3 1.0
N5 A:FAD601 4.6 44.8 0.8
CB A:PRO323 4.6 28.8 1.0
N A:PRO323 4.7 31.1 1.0
C5X A:FAD601 4.8 43.0 0.8
C A:PRO322 4.8 29.9 1.0
O2 A:FAD601 4.8 48.5 0.8
C2' A:FAD601 4.8 58.8 0.8
C4 A:FAD601 4.8 41.1 0.8
N3 A:FAD601 4.8 38.1 0.8
O A:HOH802 4.9 36.3 1.0
CG A:ASN321 4.9 37.1 1.0
O A:ASN321 4.9 30.0 1.0
O A:GLY326 5.0 35.5 1.0
C9 A:FAD601 5.0 44.2 0.8

Chlorine binding site 2 out of 11 in 6u0s

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Chlorine binding site 2 out of 11 in the Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl606

b:64.7
occ:1.00
 O A:HOH851 3.3 35.8 1.0
N A:ALA70 3.3 33.2 1.0
N A:ASP71 3.6 40.7 1.0
CB A:ALA70 3.7 31.6 1.0
C A:GLY68 3.7 36.6 1.0
N A:ILE69 3.9 39.0 1.0
CA A:GLY68 3.9 31.8 1.0
CA A:ALA70 3.9 35.7 1.0
O A:GLY68 4.0 40.1 1.0
CG A:ASP71 4.1 60.1 1.0
C A:ILE69 4.2 33.1 1.0
CB A:ASP71 4.2 49.9 1.0
C A:ALA70 4.3 34.8 1.0
OD2 A:ASP71 4.3 67.3 1.0
OD1 A:ASP71 4.4 60.3 1.0
CA A:ILE69 4.4 36.5 1.0
CA A:ASP71 4.5 41.8 1.0
O A:PHE64 4.6 39.0 1.0
CA A:ARG65 4.7 32.2 1.0
O A:ARG65 4.7 39.0 1.0
N A:GLY68 4.8 33.6 1.0

Chlorine binding site 3 out of 11 in 6u0s

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Chlorine binding site 3 out of 11 in the Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:63.7
occ:0.80
 O B:HOH709 2.8 52.5 1.0
N B:GLY328 3.2 32.8 1.0
N10 B:FAD601 3.3 68.8 0.8
C10 B:FAD601 3.3 65.2 0.8
ND2 B:ASN321 3.4 51.0 1.0
N1 B:FAD601 3.5 60.4 0.8
C1' B:FAD601 3.5 74.6 0.8
CA B:GLY328 3.6 31.3 1.0
CA B:PRO323 3.6 40.2 1.0
O B:PRO322 3.8 44.1 1.0
N B:LEU327 3.8 34.2 1.0
O B:PRO323 4.1 57.5 1.0
C4X B:FAD601 4.1 61.5 0.8
C B:PRO323 4.1 44.8 1.0
O B:HOH793 4.2 56.3 1.0
C9A B:FAD601 4.2 60.9 0.8
CA B:GLY326 4.2 34.8 1.0
C B:GLY326 4.3 35.2 1.0
CB B:PRO323 4.3 37.7 1.0
C B:LEU327 4.3 35.7 1.0
C2 B:FAD601 4.3 61.5 0.8
N B:PRO323 4.4 39.2 1.0
C B:PRO322 4.4 41.7 1.0
N B:GLY326 4.6 36.6 1.0
CA B:LEU327 4.6 34.7 1.0
O B:ASN321 4.7 39.9 1.0
CG B:ASN321 4.7 50.8 1.0
N5 B:FAD601 4.7 62.0 0.8
C B:GLY328 4.8 33.8 1.0
N B:LEU329 4.8 34.3 1.0
C5X B:FAD601 4.9 60.1 0.8
O B:THR324 4.9 44.0 1.0
O3' B:FAD601 4.9 79.1 1.0
C4 B:FAD601 4.9 55.3 0.8
O2 B:FAD601 5.0 68.4 0.8

Chlorine binding site 4 out of 11 in 6u0s

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Chlorine binding site 4 out of 11 in the Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl605

b:65.6
occ:1.00
 N B:ALA70 3.2 41.1 1.0
N B:ASP71 3.5 49.6 1.0
C B:GLY68 3.6 39.4 1.0
OD1 B:ASP71 3.6 85.7 1.0
O B:GLY68 3.7 43.9 1.0
N B:ILE69 3.8 41.6 1.0
CA B:GLY68 3.9 37.0 1.0
CB B:ALA70 3.9 49.7 1.0
CA B:ALA70 3.9 47.2 1.0
CG B:ASP71 4.0 75.4 1.0
C B:ILE69 4.1 39.4 1.0
CB B:ASP71 4.1 64.4 1.0
C B:ALA70 4.2 44.1 1.0
CA B:ILE69 4.3 41.6 1.0
CA B:ASP71 4.4 56.4 1.0
O B:ARG65 4.6 32.5 1.0
N B:GLY68 4.7 35.7 1.0
O B:PHE64 4.7 38.9 1.0
OD2 B:ASP71 4.8 86.1 1.0
CA B:ARG65 4.9 33.7 1.0

Chlorine binding site 5 out of 11 in 6u0s

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Chlorine binding site 5 out of 11 in the Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl706

b:72.5
occ:1.00
 N C:ALA70 3.1 36.5 1.0
N C:ASP71 3.6 40.0 1.0
C C:GLY68 3.6 33.6 1.0
CB C:ALA70 3.6 31.4 1.0
O C:HOH959 3.7 45.6 1.0
O C:GLY68 3.7 37.0 1.0
CA C:ALA70 3.8 35.9 1.0
CA C:GLY68 3.8 31.1 1.0
N C:ILE69 3.8 32.8 1.0
C C:ILE69 4.0 34.6 1.0
CG C:ASP71 4.1 55.6 1.0
C C:ALA70 4.2 36.3 1.0
OD2 C:ASP71 4.3 64.5 1.0
CA C:ILE69 4.3 36.5 1.0
OD1 C:ASP71 4.3 54.5 1.0
CB C:ASP71 4.4 45.3 1.0
CA C:ASP71 4.6 39.9 1.0
O C:PHE64 4.6 30.7 1.0
O C:ARG65 4.7 33.1 1.0
CA C:ARG65 4.7 31.2 1.0
N C:GLY68 4.8 29.3 1.0
O C:ILE69 4.9 34.0 1.0

Chlorine binding site 6 out of 11 in 6u0s

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Chlorine binding site 6 out of 11 in the Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl603

b:68.6
occ:0.80
 N10 D:FAD602 2.9 90.5 0.8
O D:HOH710 2.9 59.0 1.0
C10 D:FAD602 3.0 86.1 0.8
C1' D:FAD602 3.1 94.2 0.8
N1 D:FAD602 3.1 77.0 0.8
N D:GLY328 3.1 45.2 1.0
ND2 D:ASN321 3.4 52.8 1.0
CA D:GLY328 3.5 44.9 1.0
CA D:PRO323 3.7 48.4 1.0
N D:LEU327 3.9 43.5 1.0
O D:PRO322 4.0 44.6 1.0
C9A D:FAD602 4.0 85.3 0.8
C4X D:FAD602 4.0 82.4 0.8
C2 D:FAD602 4.1 76.5 0.8
O D:PRO323 4.2 57.1 1.0
C D:PRO323 4.2 51.8 1.0
CA D:GLY326 4.3 43.0 1.0
C D:LEU327 4.3 47.3 1.0
C D:GLY326 4.3 44.2 1.0
CB D:PRO323 4.4 46.6 1.0
C2' D:FAD602 4.4 96.0 0.8
N D:PRO323 4.5 46.1 1.0
CG D:ASN321 4.5 58.7 1.0
O D:ASN321 4.5 47.7 1.0
C D:PRO322 4.6 46.8 1.0
O3' D:FAD602 4.6 98.7 1.0
C D:GLY328 4.7 50.6 1.0
N5 D:FAD602 4.7 88.5 0.8
N D:LEU329 4.7 48.1 1.0
CA D:LEU327 4.7 45.4 1.0
O2 D:FAD602 4.7 77.7 0.8
C5X D:FAD602 4.8 87.7 0.8
C9 D:FAD602 4.8 81.0 0.8
N3 D:FAD602 4.8 70.0 0.8
N D:GLY326 4.9 43.3 1.0
C4 D:FAD602 4.9 72.8 0.8
OD1 D:ASN321 4.9 58.2 1.0
O D:THR324 4.9 51.0 1.0

Chlorine binding site 7 out of 11 in 6u0s

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Chlorine binding site 7 out of 11 in the Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl606

b:78.1
occ:1.00
 N D:ALA70 3.1 65.5 1.0
C D:GLY68 3.6 80.1 1.0
N D:ASP71 3.6 65.2 1.0
CB D:ALA70 3.7 55.2 1.0
CA D:ALA70 3.7 61.0 1.0
OD1 D:ASP71 3.8 0.8 1.0
N D:ILE69 3.8 86.6 1.0
O D:GLY68 3.8 95.2 1.0
CA D:GLY68 3.8 58.5 1.0
CG D:ASP71 3.9 98.0 1.0
O D:HOH752 3.9 50.9 1.0
C D:ALA70 4.1 61.3 1.0
C D:ILE69 4.1 67.3 1.0
O D:PHE64 4.2 55.9 1.0
OD2 D:ASP71 4.3 0.1 1.0
CA D:ILE69 4.3 75.5 1.0
CB D:ASP71 4.4 84.0 1.0
CA D:ARG65 4.5 50.2 1.0
O D:ARG65 4.6 49.5 1.0
CA D:ASP71 4.6 74.0 1.0
N D:GLY68 4.8 54.9 1.0
C D:ARG65 5.0 50.4 1.0

Chlorine binding site 8 out of 11 in 6u0s

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Chlorine binding site 8 out of 11 in the Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl602

b:59.5
occ:0.80
 N E:GLY328 3.0 36.8 1.0
N1 E:FAD601 3.1 64.4 0.8
C10 E:FAD601 3.1 69.6 0.8
N10 E:FAD601 3.3 71.0 0.8
ND2 E:ASN321 3.3 56.8 1.0
CA E:GLY328 3.4 37.3 1.0
C1' E:FAD601 3.5 71.8 0.8
N E:LEU327 3.6 44.8 1.0
C2 E:FAD601 3.9 66.1 0.8
CA E:PRO323 3.9 47.9 1.0
C4X E:FAD601 4.1 68.4 0.8
O E:PRO322 4.1 47.4 1.0
C E:LEU327 4.1 41.9 1.0
O E:PRO323 4.1 45.2 1.0
C E:GLY326 4.2 44.8 1.0
CA E:GLY326 4.2 46.2 1.0
C9A E:FAD601 4.3 63.8 0.8
C E:PRO323 4.3 45.0 1.0
O2 E:FAD601 4.4 64.6 0.8
CA E:LEU327 4.4 41.6 1.0
CG E:ASN321 4.5 57.9 1.0
C E:GLY328 4.6 39.7 1.0
O3' E:FAD601 4.6 85.0 1.0
N3 E:FAD601 4.6 61.6 0.8
CB E:PRO323 4.6 45.0 1.0
N E:GLY326 4.7 52.3 1.0
N E:LEU329 4.7 36.4 1.0
N E:PRO323 4.7 47.5 1.0
C E:PRO322 4.7 49.0 1.0
C4 E:FAD601 4.7 60.8 0.8
N5 E:FAD601 4.8 67.2 0.8
C2' E:FAD601 4.9 73.2 0.8
OD1 E:ASN321 4.9 59.9 1.0
C5X E:FAD601 4.9 65.2 0.8
O E:THR324 5.0 48.8 1.0
O E:GLY326 5.0 47.0 1.0

Chlorine binding site 9 out of 11 in 6u0s

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Chlorine binding site 9 out of 11 in the Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl606

b:71.2
occ:1.00
 N E:ALA70 2.9 44.6 1.0
N E:ASP71 3.4 43.6 1.0
CB E:ALA70 3.4 40.6 1.0
C E:GLY68 3.5 47.0 1.0
CA E:ALA70 3.5 46.5 1.0
O E:HOH750 3.6 48.8 1.0
N E:ILE69 3.7 45.5 1.0
O E:GLY68 3.8 49.4 1.0
CA E:GLY68 3.8 41.9 1.0
C E:ILE69 3.9 49.3 1.0
OD2 E:ASP71 3.9 87.7 1.0
C E:ALA70 4.0 43.3 1.0
CG E:ASP71 4.0 81.9 1.0
CA E:ILE69 4.2 45.4 1.0
CB E:ASP71 4.3 59.8 1.0
CA E:ASP71 4.4 44.7 1.0
O E:ARG65 4.6 41.2 1.0
OD1 E:ASP71 4.6 82.1 1.0
CA E:ARG65 4.6 42.7 1.0
N E:GLY68 4.7 40.9 1.0
O E:PHE64 4.7 49.5 1.0
O E:ILE69 4.8 49.6 1.0

Chlorine binding site 10 out of 11 in 6u0s

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Chlorine binding site 10 out of 11 in the Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of the Flavin-Dependent Monooxygenase Piee in Complex with Fad and Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl602

b:70.6
occ:0.80
 N F:GLY328 3.2 53.7 1.0
N F:LEU327 3.3 55.0 1.0
N10 F:FAD601 3.4 0.3 0.8
ND2 F:ASN321 3.4 57.6 1.0
C10 F:FAD601 3.5 0.5 0.8
CA F:PRO323 3.5 56.5 1.0
C1' F:FAD601 3.6 0.1 0.8
N1 F:FAD601 3.6 0.8 0.8
CA F:GLY326 3.7 47.7 1.0
O F:PRO322 3.8 57.8 1.0
O F:PRO323 3.8 63.0 1.0
C F:GLY326 3.8 53.1 1.0
C F:PRO323 3.8 54.8 1.0
CA F:GLY328 3.8 53.4 1.0
N F:GLY326 4.1 46.0 1.0
C F:LEU327 4.2 60.2 1.0
CA F:LEU327 4.2 57.7 1.0
C4X F:FAD601 4.3 0.5 0.8
CB F:PRO323 4.4 57.6 1.0
N F:PRO323 4.4 55.5 1.0
C9A F:FAD601 4.4 0.4 0.8
C2 F:FAD601 4.4 97.6 0.8
C F:PRO322 4.4 52.1 1.0
O F:THR324 4.6 56.1 1.0
CG F:ASN321 4.7 60.7 1.0
N F:THR324 4.7 55.4 1.0
N5 F:FAD601 4.8 0.0 0.8
O F:GLY326 4.8 66.3 1.0
CB F:LEU327 4.9 52.8 1.0
O F:ASN321 4.9 45.7 1.0

Reference:

M.S.Manenda, M.E.Picard, L.Zhang, N.Cyr, X.Zhu, J.Barma, J.M.Pascal, M.Couture, C.Zhang, R.Shi. Structural Analyses of the Group A Flavin-Dependent Monooxygenase Piee Reveal A Sliding Fad Cofactor Conformation Bridging Out and in Conformations. J.Biol.Chem. 2020.
ISSN: ESSN 1083-351X
PubMed: 32111738
DOI: 10.1074/JBC.RA119.011212
Page generated: Mon Jul 29 15:40:38 2024

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