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Bromine in PDB 1xve: Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure

Enzymatic activity of Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure

All present enzymatic activity of Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure:
1.14.13.25;

Protein crystallography data

The structure of Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure, PDB code: 1xve was solved by M.H.Sazinsky, S.J.Lippard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.80 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 70.470, 171.937, 220.504, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 26

Other elements in 1xve:

The structure of Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure also contains other interesting chemical elements:

Iron (Fe) 4 atoms
Calcium (Ca) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure (pdb code 1xve). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 10 binding sites of Bromine where determined in the Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure, PDB code: 1xve:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 10 in 1xve

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Bromine binding site 1 out of 10 in the Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1172

b:90.5
occ:1.00
 BR1 A:3BB1172 0.0 90.5 1.0
C2 A:3BB1172 1.9 84.0 1.0
C1 A:3BB1172 2.8 84.7 1.0
OG1 A:THR213 2.9 92.1 1.0
C3 A:3BB1172 2.9 82.0 1.0
C4 A:3BB1172 3.5 79.8 1.0
CZ A:PHE192 3.5 16.4 1.0
CE1 A:PHE188 3.5 39.6 1.0
CZ A:PHE188 3.7 40.1 1.0
CB A:THR213 3.8 90.7 1.0
CE1 A:PHE192 3.9 19.2 1.0
CG A:GLU209 4.0 53.9 1.0
CG2 A:THR213 4.2 92.2 1.0
O A:LEU204 4.3 42.3 1.0
C A:GLY208 4.3 45.4 1.0
N A:GLU209 4.3 45.2 1.0
CD1 A:PHE188 4.3 39.6 1.0
CD1 A:LEU204 4.4 32.4 1.0
O A:GLY208 4.6 44.0 1.0
CA A:GLY208 4.6 44.8 1.0
CE2 A:PHE188 4.6 39.0 1.0
CE2 A:PHE192 4.6 22.0 1.0
O5 A:3BB1172 4.7 78.7 1.0
CA A:GLU209 4.7 47.3 1.0
CB A:GLU209 5.0 53.9 1.0

Bromine binding site 2 out of 10 in 1xve

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Bromine binding site 2 out of 10 in the Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1173

b:0.8
occ:1.00
 BR1 A:3BB1173 0.0 0.8 1.0
C2 A:3BB1173 1.9 0.8 1.0
C1 A:3BB1173 2.8 0.4 1.0
C3 A:3BB1173 3.0 0.9 1.0
CE1 A:PHE282 3.3 60.9 1.0
CD1 A:PHE282 3.4 57.4 1.0
C4 A:3BB1173 3.6 0.6 1.0
CG1 A:VAL285 4.0 26.3 1.0
CE2 A:TYR281 4.2 33.3 1.0
CG A:LEU286 4.3 51.8 1.0
SD A:MET184 4.4 29.5 1.0
CD1 A:LEU289 4.5 24.4 1.0
N A:LEU286 4.5 35.3 1.0
CB A:VAL285 4.5 28.5 1.0
CZ A:PHE282 4.5 60.8 1.0
CA A:LEU286 4.6 36.0 1.0
CD2 A:TYR281 4.6 33.4 1.0
CB A:LEU286 4.6 48.1 1.0
CG A:PHE282 4.7 57.1 1.0
CE A:MET184 4.8 33.6 1.0
O5 A:3BB1173 4.8 0.1 1.0
C A:VAL285 4.9 29.8 1.0

Bromine binding site 3 out of 10 in 1xve

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Bromine binding site 3 out of 10 in the Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1174

b:98.2
occ:1.00
 BR1 A:3BB1174 0.0 98.2 1.0
C2 A:3BB1174 1.9 92.4 1.0
C1 A:3BB1174 2.8 92.6 1.0
C3 A:3BB1174 2.9 90.2 1.0
CG A:LEU405 3.4 59.2 1.0
C4 A:3BB1174 3.5 86.7 1.0
CD1 A:LEU405 3.5 58.2 1.0
CD2 A:LEU405 3.5 60.7 1.0
O A:HOH1269 4.2 45.6 1.0
CE2 A:PHE470 4.3 25.6 1.0
CD1 A:ILE415 4.5 32.4 1.0
CZ A:PHE470 4.6 25.9 1.0
O5 A:3BB1174 4.7 84.8 1.0
O A:HOH1248 4.7 36.0 1.0
CB A:LEU405 4.8 57.2 1.0
CD2 A:LEU353 4.9 31.1 1.0

Bromine binding site 4 out of 10 in 1xve

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Bromine binding site 4 out of 10 in the Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1175

b:81.5
occ:1.00
 BR1 A:3BB1175 0.0 81.5 1.0
C2 A:3BB1175 1.9 75.5 1.0
C1 A:3BB1175 2.8 73.5 1.0
C3 A:3BB1175 2.9 72.8 1.0
C4 A:3BB1175 3.4 70.7 1.0
O A:MET288 3.6 36.3 1.0
CD2 A:LEU289 3.6 19.4 1.0
CA A:LEU289 3.8 33.3 1.0
CE1 A:TYR347 3.9 26.9 1.0
CG A:MET288 4.0 37.2 1.0
C A:MET288 4.1 36.7 1.0
N A:GLY293 4.1 30.1 1.0
N A:LEU289 4.2 34.8 1.0
CA A:GLY293 4.2 29.6 1.0
CD1 A:TYR347 4.2 27.4 1.0
CE A:MET288 4.3 38.9 1.0
C A:TYR292 4.4 33.0 1.0
CD2 A:LEU361 4.4 33.0 1.0
CB A:TYR292 4.5 26.2 1.0
CG A:LEU289 4.6 25.4 1.0
O A:LEU289 4.6 34.7 1.0
O5 A:3BB1175 4.6 69.9 1.0
CB A:LEU289 4.6 25.3 1.0
C A:LEU289 4.6 34.4 1.0
O A:TYR292 4.7 34.9 1.0
SD A:MET288 4.7 39.8 1.0
OG1 A:THR102 4.9 31.7 1.0
O A:HOH1179 4.9 20.3 1.0
CA A:TYR292 5.0 31.3 1.0
CB A:MET288 5.0 36.4 1.0

Bromine binding site 5 out of 10 in 1xve

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Bromine binding site 5 out of 10 in the Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1176

b:0.1
occ:1.00
 BR1 B:3BB1176 0.0 0.1 1.0
C2 B:3BB1176 1.9 0.7 1.0
OG1 B:THR213 2.7 74.8 1.0
C1 B:3BB1176 2.8 0.9 1.0
C3 B:3BB1176 2.9 0.1 1.0
C4 B:3BB1176 3.4 0.2 1.0
CB B:THR213 3.5 72.2 1.0
CZ B:PHE192 3.5 39.7 1.0
CG2 B:THR213 3.6 72.1 1.0
CE1 B:PHE188 3.6 43.5 1.0
CZ B:PHE188 3.8 43.1 1.0
CG B:GLU209 3.8 58.6 1.0
CE1 B:PHE192 4.0 39.3 1.0
N B:GLU209 4.1 51.6 1.0
O B:LEU204 4.3 37.2 1.0
C B:GLY208 4.3 55.6 1.0
CA B:GLU209 4.4 51.6 1.0
CD1 B:PHE188 4.5 42.0 1.0
O B:HOH1232 4.6 64.0 1.0
CD1 B:LEU204 4.6 34.5 1.0
CE2 B:PHE192 4.6 38.6 1.0
O5 B:3BB1176 4.6 0.9 1.0
CE2 B:PHE188 4.6 43.4 1.0
CA B:GLY208 4.7 54.6 1.0
CB B:GLU209 4.7 56.9 1.0
O B:GLY208 4.8 55.5 1.0
CD B:GLU209 4.9 60.2 1.0
CA B:THR213 4.9 80.2 1.0
OE1 B:GLU209 5.0 59.9 1.0

Bromine binding site 6 out of 10 in 1xve

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Bromine binding site 6 out of 10 in the Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1177

b:0.2
occ:1.00
 BR1 B:3BB1177 0.0 0.2 1.0
C2 B:3BB1177 1.9 0.1 1.0
C1 B:3BB1177 2.8 0.1 1.0
C3 B:3BB1177 2.9 0.4 1.0
CE1 B:PHE282 3.3 53.2 1.0
CD1 B:PHE282 3.5 53.9 1.0
C4 B:3BB1177 3.6 0.5 1.0
CE2 B:TYR281 4.1 26.6 1.0
CG1 B:VAL285 4.1 23.4 1.0
CG B:LEU286 4.2 51.7 1.0
CD1 B:LEU289 4.2 22.7 1.0
SD B:MET184 4.3 31.8 1.0
CD2 B:LEU286 4.5 50.9 1.0
CD2 B:TYR281 4.5 26.5 1.0
CZ B:PHE282 4.5 55.7 1.0
CB B:VAL285 4.6 25.2 1.0
N B:LEU286 4.8 27.4 1.0
CG B:PHE282 4.8 52.3 1.0
O5 B:3BB1177 4.8 0.2 1.0
CE B:MET184 4.8 34.0 1.0
CA B:LEU286 4.9 28.7 1.0
CB B:LEU286 5.0 47.2 1.0

Bromine binding site 7 out of 10 in 1xve

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Bromine binding site 7 out of 10 in the Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1178

b:71.7
occ:1.00
 BR1 B:3BB1178 0.0 71.7 1.0
C2 B:3BB1178 1.9 66.7 1.0
C1 B:3BB1178 2.8 62.4 1.0
C3 B:3BB1178 2.8 65.8 1.0
C4 B:3BB1178 3.4 64.9 1.0
CE1 B:TYR347 3.8 21.4 1.0
O B:MET288 3.8 21.9 1.0
CG B:MET288 3.9 33.6 1.0
CD2 B:LEU289 4.0 24.5 1.0
CA B:LEU289 4.0 27.0 1.0
N B:GLY293 4.0 26.6 1.0
CD1 B:TYR347 4.1 23.1 1.0
CA B:GLY293 4.2 28.6 1.0
C B:MET288 4.2 22.5 1.0
CB B:TYR292 4.3 29.1 1.0
C B:TYR292 4.3 30.2 1.0
N B:LEU289 4.3 27.2 1.0
CD2 B:LEU361 4.3 33.4 1.0
O5 B:3BB1178 4.6 66.4 1.0
O B:HOH1189 4.6 35.2 1.0
O B:LEU289 4.7 27.9 1.0
O B:TYR292 4.7 33.6 1.0
SD B:MET288 4.7 35.9 1.0
C B:LEU289 4.8 28.0 1.0
CA B:TYR292 4.9 30.3 1.0
CZ B:TYR347 4.9 23.5 1.0
CE B:MET288 4.9 31.1 1.0
CG B:LEU289 4.9 24.8 1.0
CB B:LEU289 5.0 25.0 1.0

Bromine binding site 8 out of 10 in 1xve

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Bromine binding site 8 out of 10 in the Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br508

b:0.7
occ:1.00
 BR1 C:3BB508 0.0 0.7 1.0
C2 C:3BB508 1.9 98.0 1.0
C1 C:3BB508 2.8 97.4 1.0
C3 C:3BB508 3.0 96.1 1.0
NE2 D:GLN293 3.2 65.5 1.0
C4 C:3BB508 3.6 92.9 1.0
CB D:GLN289 4.1 41.5 1.0
CD D:GLN293 4.4 62.9 1.0
C D:GLN289 4.5 52.7 1.0
O D:GLN289 4.5 52.4 1.0
CG A:PRO20 4.5 79.7 1.0
N D:ILE290 4.6 52.0 1.0
CG1 D:ILE290 4.7 39.6 1.0
CB A:PRO20 4.8 78.7 1.0
CA D:ILE290 4.8 51.0 1.0
CB C:GLN125 4.8 49.4 1.0
O5 C:3BB508 4.9 91.3 1.0
O C:GLN125 4.9 44.3 1.0
CA D:GLN289 4.9 51.8 1.0
CG D:GLN293 4.9 61.5 1.0

Bromine binding site 9 out of 10 in 1xve

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Bromine binding site 9 out of 10 in the Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br510

b:0.2
occ:1.00
 BR1 C:3BB510 0.0 0.2 1.0
C2 C:3BB510 1.9 99.4 1.0
C1 C:3BB510 2.8 96.6 1.0
C3 C:3BB510 3.0 98.9 1.0
C4 C:3BB510 3.7 97.0 1.0
O C:PHE96 3.7 32.2 1.0
NH2 C:ARG99 3.9 30.7 1.0
OD2 C:ASP94 4.0 33.2 1.0
OH C:TYR55 4.2 21.7 1.0
C C:PHE96 4.2 28.9 1.0
CB C:PHE96 4.5 24.1 1.0
CA C:LYS97 4.5 27.8 1.0
O C:HOH719 4.5 25.1 1.0
CG C:ASP94 4.5 30.3 1.0
N C:LYS97 4.6 26.8 1.0
CB C:THR40 4.7 26.6 1.0
O C:THR40 4.7 31.1 1.0
OD1 C:ASP94 4.8 28.9 1.0
O5 C:3BB510 4.9 95.4 1.0
CZ C:TYR55 5.0 20.4 1.0
CA C:PHE96 5.0 28.9 1.0

Bromine binding site 10 out of 10 in 1xve

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Bromine binding site 10 out of 10 in the Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Soluble Methane Monooxygenase Hydroxylase: 3-Bromo-3- Butenol Soaked Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br509

b:93.2
occ:1.00
 BR1 D:3BB509 0.0 93.2 1.0
C2 D:3BB509 1.9 93.9 1.0
C1 D:3BB509 2.8 91.2 1.0
C3 D:3BB509 2.9 94.9 1.0
NE2 C:GLN293 3.2 54.4 1.0
C4 D:3BB509 3.6 94.7 1.0
CB C:GLN289 3.9 31.2 1.0
C C:GLN289 4.2 28.3 1.0
CG1 C:ILE290 4.3 19.6 1.0
O C:GLN289 4.3 25.2 1.0
N C:ILE290 4.3 24.9 1.0
CD C:GLN293 4.5 51.8 1.0
CA C:ILE290 4.6 23.8 1.0
O C:HOH744 4.6 39.5 1.0
CB B:PRO20 4.7 86.9 1.0
CA C:GLN289 4.7 30.0 1.0
O5 D:3BB509 4.8 95.3 1.0
CB D:GLN125 4.9 53.9 1.0
O C:THR286 4.9 23.3 1.0
N D:GLY126 4.9 88.2 1.0
CG C:GLN289 4.9 36.0 1.0
CA D:GLY126 5.0 90.6 1.0

Reference:

M.H.Sazinsky, S.J.Lippard. Product Bound Structures of the Soluble Methane Monooxygenase Hydroxylase From Methylococcus Capsulatus (Bath): Protein Motion in the Alpha-Subunit J.Am.Chem.Soc. V. 127 5814 2005.
ISSN: ISSN 0002-7863
PubMed: 15839679
DOI: 10.1021/JA044099B
Page generated: Wed Jul 10 17:32:07 2024

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