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Calcium in PDB 3rmk: Toluene 4 Monooxygenase H with 4-Bromophenol

Protein crystallography data

The structure of Toluene 4 Monooxygenase H with 4-Bromophenol, PDB code: 3rmk was solved by L.J.Bailey, J.G.Mccoy, G.N.Phillips Jr., B.G.Fox, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.00 / 1.95
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 169.544, 176.771, 56.068, 90.00, 90.00, 90.00
R / Rfree (%) 15.7 / 19.6

Other elements in 3rmk:

The structure of Toluene 4 Monooxygenase H with 4-Bromophenol also contains other interesting chemical elements:

Bromine (Br) 9 atoms
Iron (Fe) 4 atoms

Calcium Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Calcium atom in the Toluene 4 Monooxygenase H with 4-Bromophenol (pdb code 3rmk). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 16 binding sites of Calcium where determined in the Toluene 4 Monooxygenase H with 4-Bromophenol, PDB code: 3rmk:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Calcium binding site 1 out of 16 in 3rmk

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Calcium binding site 1 out of 16 in the Toluene 4 Monooxygenase H with 4-Bromophenol


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Toluene 4 Monooxygenase H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca497

b:52.9
occ:1.00
 O A:HOH734 2.4 23.2 1.0
OD2 A:ASP259 2.7 17.6 1.0
N A:TRP315 2.9 18.1 1.0
CB A:TRP315 3.5 18.1 1.0
O A:HOH663 3.5 27.4 1.0
CD1 A:TRP315 3.5 18.6 1.0
CG A:ASP259 3.6 14.9 1.0
C A:PRO314 3.6 18.8 1.0
CA A:PRO314 3.6 19.4 1.0
CA A:TRP315 3.7 17.8 1.0
OD1 A:ASP259 3.8 16.1 1.0
CG A:TRP315 3.9 17.9 1.0
O A:HOH532 3.9 31.3 1.0
CG A:GLN255 4.1 14.8 1.0
NE2 A:GLN255 4.2 14.0 1.0
O A:LYS313 4.2 21.2 1.0
CD A:GLN255 4.5 15.4 1.0
CB A:PRO314 4.6 19.4 1.0
N A:PRO314 4.7 20.0 1.0
O A:PRO314 4.7 18.6 1.0
NE1 A:TRP315 4.8 18.7 1.0
CB A:ASP259 4.9 12.8 1.0
C A:LYS313 4.9 20.9 1.0

Calcium binding site 2 out of 16 in 3rmk

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Calcium binding site 2 out of 16 in the Toluene 4 Monooxygenase H with 4-Bromophenol


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Toluene 4 Monooxygenase H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca498

b:61.8
occ:1.00
 O A:HOH741 2.3 31.0 1.0
OD1 A:ASN345 2.8 12.3 1.0
O A:MET479 2.8 13.2 1.0
O A:GLU477 3.1 15.7 1.0
NE2 A:GLN154 3.4 12.9 1.0
CE A:LYS481 3.4 28.8 1.0
CD A:LYS481 3.5 24.0 1.0
CG A:LYS481 3.5 19.0 1.0
CG A:ASN345 3.6 11.7 1.0
O A:HOH661 3.6 24.1 1.0
ND2 A:ASN345 3.7 13.1 1.0
C A:MET479 3.9 14.0 1.0
CD A:GLN154 4.0 13.5 1.0
N A:LYS481 4.0 13.8 1.0
CB A:LYS481 4.1 15.1 1.0
C A:GLU477 4.2 15.8 1.0
C A:GLY480 4.3 13.3 1.0
OE1 A:GLN154 4.3 14.8 1.0
CA A:GLY480 4.4 13.4 1.0
O A:HOH919 4.5 28.9 1.0
N A:GLY480 4.6 13.3 1.0
NZ A:LYS481 4.6 31.4 1.0
CA A:LYS481 4.7 14.2 1.0
C A:GLU478 4.8 14.1 1.0
O A:GLU478 4.8 14.0 1.0
N A:MET479 4.9 14.5 1.0
CA A:GLU477 4.9 16.5 1.0
CG A:GLN154 4.9 11.1 1.0

Calcium binding site 3 out of 16 in 3rmk

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Calcium binding site 3 out of 16 in the Toluene 4 Monooxygenase H with 4-Bromophenol


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Toluene 4 Monooxygenase H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca1

b:20.9
occ:0.50
 O B:HOH938 2.4 17.8 1.0
OD1 B:ASP40 2.4 15.8 1.0
O B:HOH1269 2.5 17.8 1.0
OD2 B:ASP40 2.8 18.9 1.0
CG B:ASP40 3.0 16.0 1.0
O B:HOH1339 3.5 35.7 1.0
NZ B:LYS56 4.1 11.9 1.0
CB B:ASP40 4.5 14.3 1.0
O B:HOH341 4.5 35.0 1.0
OD1 B:ASP48 4.6 20.1 1.0
O B:HOH741 4.7 13.0 1.0

Calcium binding site 4 out of 16 in 3rmk

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Calcium binding site 4 out of 16 in the Toluene 4 Monooxygenase H with 4-Bromophenol


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Toluene 4 Monooxygenase H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca308

b:45.8
occ:1.00
 OD1 E:ASP179 2.3 21.7 1.0
O E:HOH808 2.3 23.5 1.0
O B:ASP179 2.4 16.3 1.0
O B:HOH1361 2.4 33.9 1.0
CG E:ASP179 3.4 20.6 1.0
C B:ASP179 3.4 16.7 1.0
CB E:ASP179 4.0 17.6 1.0
CA E:ASP179 4.2 17.1 1.0
CA B:ASP179 4.2 17.0 1.0
CB B:ASP179 4.3 17.6 1.0
N B:ALA180 4.3 15.7 1.0
OD2 E:ASP179 4.3 23.7 1.0
O E:PRO178 4.5 15.8 1.0
CA B:ALA180 4.5 14.9 1.0
O E:HOH1385 4.7 25.3 1.0
C B:ALA180 4.8 14.5 1.0
O B:HOH613 4.8 21.9 1.0
N B:GLY181 4.9 13.9 1.0
N E:ASP179 5.0 16.4 1.0

Calcium binding site 5 out of 16 in 3rmk

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Calcium binding site 5 out of 16 in the Toluene 4 Monooxygenase H with 4-Bromophenol


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Toluene 4 Monooxygenase H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca309

b:63.8
occ:1.00
 O B:HOH725 2.9 21.6 1.0
O B:HOH848 3.1 23.8 1.0
O A:HOH560 3.2 37.1 1.0
O E:HOH1291 3.3 33.0 1.0
O B:HOH336 3.6 27.0 1.0
O A:HOH882 4.4 28.1 1.0
O E:HOH337 4.7 25.3 1.0
OE2 E:GLU184 4.7 27.2 1.0
O A:HOH909 4.8 19.0 1.0
O E:HOH1059 4.8 23.3 1.0
OG B:SER174 4.8 11.0 1.0
O B:LEU182 4.8 11.9 1.0
CA E:CA1 4.9 34.9 1.0
ND1 B:HIS171 4.9 10.7 1.0
O A:HOH643 5.0 18.5 1.0

Calcium binding site 6 out of 16 in 3rmk

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Calcium binding site 6 out of 16 in the Toluene 4 Monooxygenase H with 4-Bromophenol


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Toluene 4 Monooxygenase H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca1

b:74.5
occ:1.00
 O D:GLU477 2.3 15.7 1.0
O D:HOH811 2.5 22.7 1.0
O D:HOH976 3.0 27.4 1.0
O D:HOH699 3.2 36.5 1.0
C D:GLU477 3.3 15.8 1.0
CD D:GLN154 3.8 11.8 1.0
CA D:GLU477 3.9 16.3 1.0
OE1 D:GLN154 4.0 13.6 1.0
NE2 D:GLN154 4.0 11.4 1.0
CB D:GLU477 4.0 16.5 1.0
CG D:GLN154 4.1 11.3 1.0
OD1 D:ASP152 4.2 15.7 1.0
NZ D:LYS481 4.4 23.3 1.0
N D:GLU478 4.5 15.5 1.0
ND2 D:ASN345 4.6 10.4 1.0
O D:HOH588 4.6 5.8 1.0
OD1 D:ASN345 4.8 10.1 1.0
CA D:GLU478 4.8 15.2 1.0
O D:MET479 4.8 14.3 1.0
OD2 D:ASP152 4.9 17.9 1.0
CG D:GLU477 4.9 17.5 1.0
CG D:ASP152 4.9 14.8 1.0

Calcium binding site 7 out of 16 in 3rmk

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Calcium binding site 7 out of 16 in the Toluene 4 Monooxygenase H with 4-Bromophenol


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Toluene 4 Monooxygenase H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca1

b:34.9
occ:1.00
 O E:HOH1059 2.3 23.3 1.0
O B:HOH336 2.3 27.0 1.0
O E:HOH351 2.4 30.2 1.0
O E:HOH985 2.5 26.8 1.0
O D:HOH908 2.7 28.4 1.0
OE2 E:GLU184 4.0 27.2 1.0
O D:HOH549 4.6 29.5 1.0
O E:HOH337 4.6 25.3 1.0
ND1 E:HIS171 4.6 12.6 1.0
O D:HOH692 4.8 36.0 1.0
O E:LEU182 4.8 13.1 1.0
CA B:CA309 4.9 63.8 1.0
O E:GLY183 4.9 14.3 1.0
CA E:GLY183 4.9 13.5 1.0
OG E:SER174 4.9 13.2 1.0

Calcium binding site 8 out of 16 in 3rmk

Go back to Calcium Binding Sites List in 3rmk
Calcium binding site 8 out of 16 in the Toluene 4 Monooxygenase H with 4-Bromophenol


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Toluene 4 Monooxygenase H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca308

b:14.0
occ:1.00
 O E:HOH451 3.1 16.2 1.0
N E:SER146 3.2 8.5 1.0
O E:HOH375 3.3 11.6 1.0
CA E:LYS31 3.4 8.9 1.0
OG E:SER146 3.5 10.1 1.0
N E:HIS33 3.5 7.8 1.0
N E:LEU32 3.5 8.2 1.0
CA E:ALA145 3.6 8.4 1.0
C E:LYS31 3.8 8.6 1.0
CB E:HIS33 3.8 7.8 1.0
N E:LYS31 3.9 9.1 1.0
CB E:ASP70 3.9 12.5 1.0
C E:ALA145 3.9 8.6 1.0
O E:HOH563 4.0 21.7 1.0
CB E:SER146 4.1 8.7 1.0
CB E:ALA145 4.2 7.5 1.0
CA E:HIS33 4.2 8.2 1.0
CG E:HIS33 4.3 8.1 1.0
CA E:SER146 4.3 8.5 1.0
CD E:LYS31 4.3 14.9 1.0
O E:PRO144 4.4 9.3 1.0
CA E:ASP70 4.4 12.2 1.0
C E:LEU32 4.5 8.1 1.0
CA E:LEU32 4.6 8.1 1.0
CD2 E:HIS33 4.6 6.3 1.0
O E:HIS33 4.6 8.6 1.0
CB E:LYS31 4.6 9.2 1.0
N E:ALA145 4.7 8.4 1.0
O E:LYS31 4.8 7.8 1.0
C E:HIS33 4.8 8.4 1.0
CG E:LYS31 4.8 11.9 1.0
O E:HOH1105 4.9 29.7 1.0
C E:PRO144 5.0 8.9 1.0

Calcium binding site 9 out of 16 in 3rmk

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Calcium binding site 9 out of 16 in the Toluene 4 Monooxygenase H with 4-Bromophenol


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 9 of Toluene 4 Monooxygenase H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca309

b:38.8
occ:1.00
 O E:HOH1038 2.2 16.3 1.0
O E:HOH1355 2.6 35.3 1.0
O E:HOH1168 2.7 34.7 1.0
NZ E:LYS31 3.1 18.6 1.0
O E:HOH1105 4.3 29.7 1.0
OG1 E:THR36 4.4 9.2 1.0
OD2 E:ASP70 4.4 19.8 1.0
O E:THR36 4.5 9.2 1.0
CE E:LYS31 4.5 16.2 1.0
O E:HOH451 4.7 16.2 1.0
OD1 E:ASN37 4.8 12.6 1.0
O E:HOH663 4.8 18.9 1.0
O E:HOH1013 4.9 24.8 1.0

Calcium binding site 10 out of 16 in 3rmk

Go back to Calcium Binding Sites List in 3rmk
Calcium binding site 10 out of 16 in the Toluene 4 Monooxygenase H with 4-Bromophenol


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 10 of Toluene 4 Monooxygenase H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca311

b:46.5
occ:1.00
 O E:HOH1344 2.3 29.6 1.0
O E:HOH339 2.7 31.8 1.0
O E:VAL281 2.9 11.3 1.0
O E:HOH1402 3.0 39.8 1.0
CA E:VAL281 3.6 11.2 1.0
C E:VAL281 3.6 10.9 1.0
N E:TRP285 3.7 10.6 1.0
CD1 E:TRP285 3.7 12.0 1.0
CA E:GLY284 3.8 12.0 1.0
NE1 E:TRP285 3.8 10.9 1.0
C E:GLY284 3.9 11.7 1.0
CG E:TRP285 3.9 11.4 1.0
CE2 E:TRP285 4.1 12.1 1.0
O E:ALA280 4.1 13.4 1.0
CD2 E:TRP285 4.1 10.7 1.0
CG1 E:VAL281 4.2 10.9 1.0
N E:GLY284 4.4 12.7 1.0
CB E:VAL281 4.4 11.4 1.0
CA E:TRP285 4.5 10.8 1.0
CB E:TRP285 4.6 10.9 1.0
O E:GLY284 4.7 11.1 1.0
N E:VAL281 4.7 12.1 1.0
C E:ALA280 4.8 13.0 1.0
CZ2 E:TRP285 4.8 11.4 1.0
CG2 E:VAL281 4.9 10.3 1.0
N E:ILE282 4.9 10.4 1.0
CE3 E:TRP285 4.9 10.6 1.0

Reference:

L.J.Bailey, J.F.Acheson, J.G.Mccoy, N.L.Elsen, G.N.Phillips Jr., B.G.Fox. Crystallographic Analysis of Active Site Contributions to Regiospecificity in the Diiron Enzyme Toluene 4-Monooxygenase. Biochemistry V. 51 1101 2012.
ISSN: ISSN 0006-2960
PubMed: 22264099
DOI: 10.1021/BI2018333
Page generated: Sat Jul 13 18:07:15 2024

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