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Bromine in PDB 7o8z: Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography

Protein crystallography data

The structure of Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography, PDB code: 7o8z was solved by S.Mous, G.Gotthard, D.Ehrenberg, S.Sen, D.James, P.Johnson, T.Weinert, K.Nass, A.Furrer, D.Kekilli, P.Ma, S.Bruenle, C.Casadei, I.Martiel, F.Dworkowski, D.Gashi, P.Skopintsev, M.Wranik, G.Knopp, E.Panepucci, V.Panneels, C.Cirelli, D.Ozerov, G.Schertler, M.Wang, C.Milne, J.Standfuss, I.Schapiro, J.Heberle, P.Nogly, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 52.24 / 1.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 104.48, 51.18, 78.33, 90, 131.78, 90
R / Rfree (%) 17.4 / 19.5

Bromine Binding Sites:

The binding sites of Bromine atom in the Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography (pdb code 7o8z). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 9 binding sites of Bromine where determined in the Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography, PDB code: 7o8z:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Bromine binding site 1 out of 9 in 7o8z

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Bromine binding site 1 out of 9 in the Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br302

b:48.0
occ:0.43
ND2 A:ASN98 2.6 60.9 1.0
NZ A:LYS235 3.1 45.0 1.0
CE A:LYS235 3.4 54.9 1.0
OG1 A:THR102 3.5 48.2 1.0
O A:HOH402 3.6 53.3 0.9
CD1 A:TRP99 3.7 46.2 1.0
CG2 A:THR102 3.8 47.6 1.0
CG A:ASN98 3.8 61.2 1.0
BR A:BR305 4.0 53.7 0.1
NE1 A:TRP99 4.0 43.2 1.0
CB A:ALA61 4.0 41.5 1.0
CB A:THR102 4.2 44.7 1.0
CA A:ALA61 4.2 43.4 1.0
C15 A:RET301 4.2 44.5 1.0
CB A:ASN98 4.3 48.6 1.0
CD A:LYS235 4.3 46.2 1.0
C14 A:RET301 4.6 41.8 1.0
N A:TRP99 4.8 49.6 1.0
N A:ALA61 4.8 40.2 1.0
OD1 A:ASN98 4.8 67.5 1.0
C A:ASN98 4.8 52.7 1.0
CG A:TRP99 5.0 43.2 1.0
O A:ARG95 5.0 47.8 1.0

Bromine binding site 2 out of 9 in 7o8z

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Bromine binding site 2 out of 9 in the Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br303

b:65.8
occ:0.09
OG A:SER54 1.5 38.8 1.0
NE2 A:GLN109 2.7 39.8 1.0
CB A:SER54 2.8 38.3 1.0
CA A:GLY239 2.8 37.1 1.0
O A:GLY239 3.1 37.5 1.0
O A:HOH421 3.1 38.2 1.0
C A:GLY239 3.3 37.6 1.0
CD A:GLN109 3.4 42.3 1.0
OE1 A:GLN109 3.5 42.8 1.0
CA A:SER54 3.9 38.1 1.0
CB A:ILE242 3.9 36.2 1.0
OG1 A:THR243 4.1 46.0 1.0
N A:GLY239 4.1 35.6 1.0
O A:ALA50 4.1 41.2 1.0
CE1 A:PHE36 4.1 40.6 1.0
CG2 A:ILE242 4.1 39.5 1.0
CZ A:PHE36 4.3 39.8 1.0
N A:SER54 4.4 37.2 1.0
CG1 A:ILE242 4.6 38.2 1.0
N A:LEU240 4.6 37.7 1.0
CD1 A:PHE36 4.7 41.1 1.0
CG A:GLN109 4.7 42.1 1.0
N A:THR243 4.7 39.2 1.0
O A:TYR238 4.8 36.0 1.0
C A:TYR238 4.9 36.9 1.0
CA A:ILE242 5.0 38.9 1.0
CE2 A:PHE36 5.0 38.4 1.0

Bromine binding site 3 out of 9 in 7o8z

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Bromine binding site 3 out of 9 in the Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br304

b:49.6
occ:0.11
O A:HOH408 0.9 48.6 0.9
OH A:TYR96 1.9 45.8 1.0
CZ A:TYR96 2.8 44.3 1.0
O A:HOH423 2.9 44.8 1.0
CE1 A:TYR96 3.0 47.8 1.0
O A:HOH426 3.0 48.0 1.0
CB A:GLN143 3.3 40.8 1.0
CG A:GLN143 3.5 42.0 1.0
CD1 A:TYR208 3.8 40.2 1.0
CE2 A:TYR96 4.0 44.7 1.0
OE1 A:GLN143 4.2 46.1 1.0
NH1 A:ARG223 4.2 48.0 1.0
OE1 A:GLU146 4.3 46.4 1.0
CD1 A:TYR96 4.3 46.1 1.0
CD A:GLN143 4.3 47.0 1.0
CA A:TYR208 4.5 41.0 1.0
CE1 A:TYR208 4.5 40.6 1.0
CG A:TYR208 4.6 38.9 1.0
CB A:TYR208 4.6 39.4 1.0
CA A:GLN143 4.7 43.6 1.0
CB A:ASN92 4.9 64.4 1.0
CZ A:PHE227 5.0 47.1 1.0
CZ A:ARG223 5.0 48.3 1.0

Bromine binding site 4 out of 9 in 7o8z

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Bromine binding site 4 out of 9 in the Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br305

b:53.7
occ:0.13
O A:HOH402 0.7 53.3 0.9
OD1 A:ASP231 1.5 43.7 1.0
CG A:ASP231 2.3 44.3 1.0
OD2 A:ASP231 2.5 44.9 1.0
NH1 A:ARG95 3.2 49.3 1.0
OH A:TYR204 3.4 39.0 1.0
NZ A:LYS235 3.6 45.0 1.0
CE A:LYS235 3.6 54.9 1.0
NE1 A:TRP99 3.7 43.2 1.0
CB A:ASP231 3.7 38.0 1.0
CE1 A:TYR204 3.8 39.0 1.0
BR A:BR302 4.0 48.0 0.4
C15 A:RET301 4.1 44.5 1.0
CZ A:TYR204 4.1 37.9 1.0
C14 A:RET301 4.1 41.8 1.0
CA A:ASP231 4.3 36.7 1.0
CZ A:ARG95 4.5 46.5 1.0
CE2 A:TRP99 4.6 44.6 1.0
O A:PHE227 4.6 36.8 1.0
CD1 A:TRP99 4.6 46.2 1.0
CZ2 A:TRP99 4.8 50.8 1.0
N A:ASP231 4.8 35.3 1.0
CD A:ARG95 4.9 51.4 1.0

Bromine binding site 5 out of 9 in 7o8z

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Bromine binding site 5 out of 9 in the Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br306

b:51.9
occ:0.14
O A:HOH444 0.4 51.9 0.9
N A:LYS46 3.5 51.7 1.0
CD A:PRO45 3.5 52.1 1.0
CB A:LYS46 3.7 54.7 1.0
CB A:ALA44 3.7 51.4 1.0
N A:PRO45 3.9 50.4 1.0
NZ A:LYS46 4.1 89.9 1.0
CA A:LYS46 4.2 56.2 1.0
CG A:PRO45 4.2 49.5 1.0
CB A:PRO45 4.3 53.7 1.0
C A:ALA44 4.3 51.5 1.0
CE A:LYS46 4.4 69.9 1.0
C A:PRO45 4.4 51.6 1.0
CA A:PRO45 4.4 52.1 1.0
CA A:ALA44 4.5 48.0 1.0
CG A:LYS46 4.9 70.2 1.0

Bromine binding site 6 out of 9 in 7o8z

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Bromine binding site 6 out of 9 in the Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br307

b:59.0
occ:0.14
OG A:SER11 3.3 44.7 1.0
CB A:SER11 4.2 44.3 1.0
O A:HOH441 4.2 52.3 0.9
BR A:BR309 4.3 52.4 0.1
CG A:GLN14 4.4 45.0 1.0
N A:GLN14 4.6 42.2 1.0
CA A:GLY13 4.7 46.5 1.0
C A:GLY13 4.9 43.7 1.0
N A:GLY13 4.9 43.1 1.0
CD A:GLN14 5.0 43.5 1.0

Bromine binding site 7 out of 9 in 7o8z

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Bromine binding site 7 out of 9 in the Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br308

b:55.2
occ:0.11
O A:HOH420 0.2 55.1 0.9
OG1 A:THR189 2.8 52.0 1.0
CB A:THR189 3.6 50.2 1.0
CA A:THR189 3.6 49.5 1.0
N A:THR189 3.7 49.4 1.0
OG A:SER188 3.8 72.0 1.0
CG2 A:THR189 3.9 49.4 1.0
C A:SER188 4.2 51.3 1.0
CB A:SER188 4.3 57.0 1.0
NZ A:LYS192 4.3 60.5 1.0
CE A:LYS192 4.3 69.4 1.0
O A:SER188 4.6 53.6 1.0
O A:GLY185 4.8 51.1 1.0
CA A:SER188 4.9 53.1 1.0

Bromine binding site 8 out of 9 in 7o8z

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Bromine binding site 8 out of 9 in the Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br309

b:52.4
occ:0.10
O A:HOH441 0.4 52.3 0.9
N A:GLY13 3.3 43.1 1.0
CA A:GLY13 3.9 46.5 1.0
N A:ALA12 4.1 44.3 1.0
CB A:ALA12 4.2 44.8 1.0
O A:HOH432 4.2 47.2 1.0
CB A:SER11 4.2 44.3 1.0
OG A:SER11 4.2 44.7 1.0
C A:ALA12 4.2 47.1 1.0
BR A:BR307 4.3 59.0 0.1
CA A:ALA12 4.4 45.4 1.0
C A:SER11 4.8 46.1 1.0

Bromine binding site 9 out of 9 in 7o8z

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Bromine binding site 9 out of 9 in the Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Anomalous Bromide Substructure of Nmhr Under Continuous Illumination Determined at 13.7 Kev with Serial Crystallography within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br310

b:59.6
occ:0.09
O2 A:OLA315 3.9 76.2 1.0
C1 A:OLA315 4.0 79.8 1.0
O1 A:OLA315 4.1 63.8 1.0
C3 A:OLA315 4.6 74.5 1.0
OD2 A:ASP19 4.9 55.4 1.0
C2 A:OLA315 4.9 75.0 1.0

Reference:

S.Mous, G.Gotthard, D.Ehrenberg, S.Sen, T.Weinert, P.J.M.Johnson, D.James, K.Nass, A.Furrer, D.Kekilli, P.Ma, S.Brunle, C.M.Casadei, I.Martiel, F.Dworkowski, D.Gashi, P.Skopintsev, M.Wranik, G.Knopp, E.Panepucci, V.Panneels, C.Cirelli, D.Ozerov, G.F.X.Schertler, M.Wang, C.Milne, J.Standfuss, I.Schapiro, J.Heberle, P.Nogly. Dynamics and Mechanism of A Light-Driven Chloride Pump. Science V. 375 845 2022.
ISSN: ESSN 1095-9203
PubMed: 35113649
DOI: 10.1126/SCIENCE.ABJ6663
Page generated: Thu Jul 11 04:14:44 2024

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