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Bromine in PDB 1ih6: Multi-Conformation Crystal Structure of GGBR5CGCC

Protein crystallography data

The structure of Multi-Conformation Crystal Structure of GGBR5CGCC, PDB code: 1ih6 was solved by J.M.Vargason, K.Henderson, P.S.Ho, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.45
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 41.170, 41.170, 175.120, 90.00, 90.00, 120.00
R / Rfree (%) 13.8 / 18.7

Bromine Binding Sites:

The binding sites of Bromine atom in the Multi-Conformation Crystal Structure of GGBR5CGCC (pdb code 1ih6). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Multi-Conformation Crystal Structure of GGBR5CGCC, PDB code: 1ih6:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 1ih6

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Bromine binding site 1 out of 8 in the Multi-Conformation Crystal Structure of GGBR5CGCC


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Multi-Conformation Crystal Structure of GGBR5CGCC within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br3

b:16.9
occ:1.00
 BR A:CBR3 0.0 16.9 1.0
C5 A:CBR3 1.8 14.2 1.0
C6 A:CBR3 2.8 13.4 1.0
C4 A:CBR3 2.8 13.7 1.0
N4 A:CBR3 3.1 15.5 1.0
O A:HOH53 3.4 21.8 1.0
O A:HOH54 3.7 26.1 1.0
C5 A:DG2 3.7 12.8 1.0
N7 A:DG2 3.7 14.1 1.0
O A:HOH56 3.8 27.3 1.0
C8 A:DG2 3.8 11.1 1.0
O A:HOH60 3.8 17.5 1.0
OP2 A:CBR3 3.8 16.3 1.0
C4 A:DG2 3.9 10.8 1.0
O A:HOH58 3.9 23.1 1.0
N9 A:DG2 3.9 11.9 1.0
O A:HOH260 4.1 50.0 1.0
N3 A:CBR3 4.1 12.6 1.0
N1 A:CBR3 4.1 11.8 1.0
O A:HOH61 4.1 24.1 1.0
C6 A:DG2 4.2 11.7 1.0
C3' A:DG2 4.3 13.3 1.0
C2' A:DG2 4.4 13.1 1.0
N3 A:DG2 4.5 11.2 1.0
O5' A:CBR3 4.6 13.2 1.0
C2 A:CBR3 4.6 10.7 1.0
P A:CBR3 4.7 14.2 1.0
C1' A:DG2 4.7 12.5 1.0
O6 A:DG2 4.8 12.9 1.0
N1 A:DG2 4.8 11.0 1.0
C2 A:DG2 4.9 11.6 1.0
O3' A:DG2 5.0 13.3 1.0
O A:HOH51 5.0 31.1 1.0

Bromine binding site 2 out of 8 in 1ih6

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Bromine binding site 2 out of 8 in the Multi-Conformation Crystal Structure of GGBR5CGCC


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Multi-Conformation Crystal Structure of GGBR5CGCC within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br9

b:17.6
occ:1.00
 BR B:CBR9 0.0 17.6 1.0
C5 B:CBR9 1.8 16.1 1.0
C6 B:CBR9 2.8 16.2 1.0
C4 B:CBR9 2.8 14.6 1.0
N4 B:CBR9 3.1 15.0 1.0
O B:HOH74 3.3 30.6 1.0
N7 B:DG8 3.7 14.6 1.0
O B:HOH75 3.7 29.0 1.0
OP2 B:CBR9 3.7 17.6 1.0
C5 B:DG8 3.7 14.2 1.0
C8 B:DG8 3.7 14.9 1.0
C4 B:DG8 3.8 12.0 1.0
N9 B:DG8 3.9 13.1 1.0
O B:HOH79 3.9 22.9 1.0
O B:HOH77 3.9 23.7 1.0
O B:HOH78 4.0 24.2 1.0
O B:HOH234 4.0 40.4 1.0
N1 B:CBR9 4.1 19.3 1.0
N3 B:CBR9 4.1 14.3 1.0
C3' B:DG8 4.1 14.3 1.0
C2' B:DG8 4.2 14.6 1.0
O B:HOH80 4.3 24.7 1.0
C6 B:DG8 4.3 13.5 1.0
N3 B:DG8 4.5 13.2 1.0
O5' B:CBR9 4.6 16.2 1.0
C1' B:DG8 4.6 13.6 1.0
C2 B:CBR9 4.7 15.3 1.0
P B:CBR9 4.7 16.1 1.0
O3' B:DG8 4.8 15.0 1.0
N1 B:DG8 4.9 12.6 1.0
O6 B:DG8 4.9 13.3 1.0
C2 B:DG8 4.9 12.3 1.0
O5' B:DG8 5.0 16.8 1.0

Bromine binding site 3 out of 8 in 1ih6

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Bromine binding site 3 out of 8 in the Multi-Conformation Crystal Structure of GGBR5CGCC


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Multi-Conformation Crystal Structure of GGBR5CGCC within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br15

b:16.5
occ:1.00
 BR C:CBR15 0.0 16.5 1.0
C5 C:CBR15 1.8 13.2 1.0
C6 C:CBR15 2.8 14.5 1.0
C4 C:CBR15 2.8 12.9 1.0
N4 C:CBR15 3.1 13.0 1.0
O C:HOH91 3.1 44.2 1.0
O C:HOH92 3.4 21.9 1.0
OP2 C:CBR15 3.6 16.3 1.0
O C:HOH94 3.7 29.8 1.0
C8 C:DG14 3.8 12.5 1.0
O C:HOH95 3.8 19.9 1.0
N7 C:DG14 3.8 12.6 1.0
N9 C:DG14 4.0 13.1 1.0
C3' C:DG14 4.0 12.2 1.0
O C:HOH96 4.0 16.8 1.0
C5 C:DG14 4.1 10.2 1.0
N3 C:CBR15 4.1 12.0 1.0
N1 C:CBR15 4.1 15.1 1.0
C4 C:DG14 4.2 10.9 1.0
O5' C:DG14 4.2 14.3 1.0
C2' C:DG14 4.3 12.4 1.0
O5' C:CBR15 4.4 15.8 1.0
OP2 C:DG14 4.5 16.1 1.0
P C:CBR15 4.5 15.7 1.0
C2 C:CBR15 4.6 12.3 1.0
O C:HOH192 4.6 39.4 1.0
C1' C:DG14 4.6 12.9 1.0
O3' C:DG14 4.7 14.0 1.0
C6 C:DG14 4.8 9.2 1.0
O C:HOH193 4.9 33.5 1.0
N3 C:DG14 4.9 12.3 1.0
C4' C:DG14 5.0 13.4 1.0
P C:DG14 5.0 16.1 1.0

Bromine binding site 4 out of 8 in 1ih6

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Bromine binding site 4 out of 8 in the Multi-Conformation Crystal Structure of GGBR5CGCC


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Multi-Conformation Crystal Structure of GGBR5CGCC within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br21

b:16.3
occ:1.00
 BR D:CBR21 0.0 16.3 1.0
C5 D:CBR21 1.8 11.8 1.0
C6 D:CBR21 2.8 12.2 1.0
C4 D:CBR21 2.8 12.5 1.0
N4 D:CBR21 3.1 12.1 1.0
O D:HOH107 3.4 31.5 1.0
O D:HOH108 3.6 23.4 1.0
O D:HOH112 3.6 22.7 1.0
OP2 D:CBR21 3.7 15.6 1.0
N7 D:DG20 3.7 12.1 1.0
C8 D:DG20 3.8 12.7 1.0
C5 D:DG20 3.9 9.8 1.0
O D:HOH110 3.9 34.7 1.0
O D:HOH113 4.0 17.4 1.0
N9 D:DG20 4.0 11.1 1.0
C4 D:DG20 4.0 9.9 1.0
N1 D:CBR21 4.1 11.6 1.0
N3 D:CBR21 4.1 11.4 1.0
C3' D:DG20 4.2 13.1 1.0
O D:HOH114 4.2 16.6 1.0
O D:HOH105 4.3 33.9 1.0
C2' D:DG20 4.3 12.1 1.0
O5' D:CBR21 4.5 15.1 1.0
C6 D:DG20 4.5 10.3 1.0
C2 D:CBR21 4.6 11.0 1.0
P D:CBR21 4.6 14.9 1.0
N3 D:DG20 4.7 9.8 1.0
C1' D:DG20 4.7 12.4 1.0
O3' D:DG20 4.9 13.8 1.0
O5' D:DG20 4.9 14.0 1.0
O6 D:DG20 5.0 11.4 1.0

Bromine binding site 5 out of 8 in 1ih6

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Bromine binding site 5 out of 8 in the Multi-Conformation Crystal Structure of GGBR5CGCC


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Multi-Conformation Crystal Structure of GGBR5CGCC within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br27

b:16.6
occ:1.00
 BR E:CBR27 0.0 16.6 1.0
C5 E:CBR27 1.8 13.6 1.0
C6 E:CBR27 2.8 13.5 1.0
C4 E:CBR27 2.8 12.3 1.0
N4 E:CBR27 3.1 13.3 1.0
O E:HOH127 3.2 36.5 1.0
O E:HOH128 3.6 22.3 1.0
OP2 E:CBR27 3.7 18.1 1.0
N7 E:DG26 3.7 13.0 1.0
C8 E:DG26 3.7 12.1 1.0
O E:HOH132 3.7 17.5 1.0
C5 E:DG26 3.8 11.1 1.0
O E:HOH280 3.9 68.4 1.0
O E:HOH131 3.9 26.3 1.0
N9 E:DG26 3.9 11.0 1.0
C4 E:DG26 4.0 11.5 1.0
C3' E:DG26 4.0 13.4 1.0
N1 E:CBR27 4.1 13.4 1.0
N3 E:CBR27 4.1 12.4 1.0
O E:HOH133 4.2 23.4 1.0
C2' E:DG26 4.2 13.3 1.0
O5' E:DG26 4.4 15.3 1.0
O E:HOH201 4.4 35.6 1.0
O5' E:CBR27 4.4 16.4 1.0
C6 E:DG26 4.5 10.1 1.0
P E:CBR27 4.6 16.4 1.0
C1' E:DG26 4.6 11.3 1.0
C2 E:CBR27 4.6 12.1 1.0
OP2 E:DG26 4.7 20.1 1.0
N3 E:DG26 4.7 11.3 1.0
O3' E:DG26 4.8 15.5 1.0
N7 E:DG28 4.9 13.9 1.0
O E:HOH254 5.0 60.1 1.0

Bromine binding site 6 out of 8 in 1ih6

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Bromine binding site 6 out of 8 in the Multi-Conformation Crystal Structure of GGBR5CGCC


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Multi-Conformation Crystal Structure of GGBR5CGCC within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br33

b:16.6
occ:1.00
 BR F:CBR33 0.0 16.6 1.0
C5 F:CBR33 1.8 15.7 1.0
C6 F:CBR33 2.8 14.1 1.0
C4 F:CBR33 2.8 14.1 1.0
N4 F:CBR33 3.1 12.6 1.0
O F:HOH143 3.3 25.2 1.0
N7 F:DG32 3.6 13.5 1.0
C5 F:DG32 3.6 12.6 1.0
OP2 F:CBR33 3.7 16.4 1.0
C8 F:DG32 3.7 14.9 1.0
O F:HOH144 3.7 23.2 1.0
O F:HOH148 3.8 17.0 1.0
C4 F:DG32 3.8 12.5 1.0
N9 F:DG32 3.8 13.5 1.0
O F:HOH147 3.9 25.1 1.0
N1 F:CBR33 4.1 14.8 1.0
O F:HOH145 4.1 25.4 1.0
N3 F:CBR33 4.1 12.1 1.0
C3' F:DG32 4.2 16.5 1.0
C6 F:DG32 4.2 11.7 1.0
C2' F:DG32 4.2 13.8 1.0
O F:HOH149 4.4 16.2 1.0
N3 F:DG32 4.4 12.8 1.0
O5' F:CBR33 4.5 15.0 1.0
C2 F:CBR33 4.6 12.0 1.0
C1' F:DG32 4.6 13.9 1.0
P F:CBR33 4.7 16.4 1.0
N1 F:DG32 4.8 11.7 1.0
O6 F:DG32 4.8 12.8 1.0
C2 F:DG32 4.8 11.9 1.0
O3' F:DG32 4.9 16.8 1.0
O F:HOH141 4.9 26.7 1.0
O5' F:DG32 4.9 16.6 1.0

Bromine binding site 7 out of 8 in 1ih6

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Bromine binding site 7 out of 8 in the Multi-Conformation Crystal Structure of GGBR5CGCC


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Multi-Conformation Crystal Structure of GGBR5CGCC within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br39

b:30.5
occ:1.00
 BR G:CBR39 0.0 30.5 1.0
C5 G:CBR39 1.8 30.1 1.0
C6 G:CBR39 2.8 33.6 1.0
C4 G:CBR39 2.8 28.5 1.0
N4 G:CBR39 3.1 31.5 1.0
O G:HOH165 3.4 30.3 1.0
O G:HOH163 3.4 35.5 1.0
OP2 G:CBR39 3.8 24.1 1.0
N7 G:DG38 3.8 25.6 1.0
C8 G:DG38 3.8 22.9 1.0
C5 G:DG38 3.9 24.7 1.0
N9 G:DG38 3.9 26.5 1.0
C4 G:DG38 3.9 24.9 1.0
C3' G:DG38 4.0 26.2 1.0
N1 G:CBR39 4.0 34.8 1.0
N3 G:CBR39 4.0 34.0 1.0
O G:HOH167 4.1 31.7 1.0
O G:HOH168 4.2 36.1 1.0
O G:HOH166 4.2 38.8 1.0
C2' G:DG38 4.2 29.4 1.0
O G:HOH164 4.3 33.5 1.0
C6 G:DG38 4.5 28.9 1.0
C2 G:CBR39 4.5 29.9 1.0
O5' G:CBR39 4.6 32.4 1.0
N3 G:DG38 4.6 29.0 1.0
C1' G:DG38 4.6 27.0 1.0
P G:CBR39 4.7 26.5 1.0
O3' G:DG38 4.8 24.1 1.0
C5' G:DG38 4.9 18.4 1.0
C4' G:DG38 4.9 24.8 1.0
O6 G:DG38 5.0 30.3 1.0

Bromine binding site 8 out of 8 in 1ih6

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Bromine binding site 8 out of 8 in the Multi-Conformation Crystal Structure of GGBR5CGCC


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Multi-Conformation Crystal Structure of GGBR5CGCC within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br45

b:38.9
occ:1.00
 BR H:CBR45 0.0 38.9 1.0
C5 H:CBR45 1.8 30.9 1.0
C6 H:CBR45 2.8 36.1 1.0
C4 H:CBR45 2.8 33.6 1.0
N4 H:CBR45 3.1 39.9 1.0
O H:HOH256 3.5 54.9 1.0
OP2 H:CBR45 3.7 41.4 1.0
O H:HOH179 3.7 40.9 1.0
C8 H:DG44 3.8 21.7 1.0
N7 H:DG44 3.8 23.1 1.0
O H:HOH278 3.9 51.9 1.0
C5 H:DG44 3.9 22.9 1.0
N9 H:DG44 3.9 22.2 1.0
C4 H:DG44 4.0 19.9 1.0
C3' H:DG44 4.0 26.7 1.0
N3 H:CBR45 4.0 34.0 1.0
N1 H:CBR45 4.1 34.6 1.0
O5' H:CBR45 4.3 44.6 1.0
C2' H:DG44 4.3 27.7 1.0
O H:HOH274 4.4 54.7 1.0
P H:CBR45 4.5 41.6 1.0
C6 H:DG44 4.6 21.1 1.0
C2 H:CBR45 4.6 33.0 1.0
C1' H:DG44 4.6 23.9 1.0
N3 H:DG44 4.6 21.2 1.0
O H:HOH264 4.7 53.2 1.0
C5' H:DG44 4.8 28.5 1.0
O3' H:DG44 4.8 32.9 1.0
C4' H:DG44 4.9 25.2 1.0

Reference:

J.M.Vargason, K.Henderson, P.S.Ho. A Crystallographic Map of the Transition From B-Dna to A-Dna. Proc.Natl.Acad.Sci.Usa V. 98 7265 2001.
ISSN: ISSN 0027-8424
PubMed: 11390969
DOI: 10.1073/PNAS.121176898
Page generated: Wed Jul 10 16:40:55 2024

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