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Bromine in PDB 3llp: 1.8 Angstrom Human Fascin 1 Crystal Structure

Protein crystallography data

The structure of 1.8 Angstrom Human Fascin 1 Crystal Structure, PDB code: 3llp was solved by L.Chen, S.Yang, J.Jakoncic, J.J.Zhang, X.-Y.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.45 / 1.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 159.789, 72.659, 110.142, 90.00, 130.28, 90.00
R / Rfree (%) 17.2 / 22

Other elements in 3llp:

The structure of 1.8 Angstrom Human Fascin 1 Crystal Structure also contains other interesting chemical elements:

Potassium (K) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the 1.8 Angstrom Human Fascin 1 Crystal Structure (pdb code 3llp). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 7 binding sites of Bromine where determined in the 1.8 Angstrom Human Fascin 1 Crystal Structure, PDB code: 3llp:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7;

Bromine binding site 1 out of 7 in 3llp

Go back to Bromine Binding Sites List in 3llp
Bromine binding site 1 out of 7 in the 1.8 Angstrom Human Fascin 1 Crystal Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of 1.8 Angstrom Human Fascin 1 Crystal Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br498

b:30.4
occ:0.70
 N A:ASP88 3.5 25.1 1.0
CA A:GLY86 3.6 32.5 1.0
C A:GLY86 3.7 31.6 1.0
CB A:ASP88 3.7 23.9 1.0
NE A:ARG82 3.8 50.0 1.0
CD A:ARG82 3.8 44.3 1.0
N A:PRO87 3.8 29.0 1.0
CZ A:ARG82 3.8 51.5 1.0
NH1 A:ARG82 3.8 51.5 1.0
CD A:PRO87 3.9 30.0 1.0
SG A:CYS89 3.9 24.9 1.0
N A:GLY86 4.0 35.9 1.0
CA A:ASP88 4.1 23.6 1.0
O A:GLY86 4.2 31.2 1.0
N A:CYS89 4.2 21.9 1.0
CG A:ARG82 4.3 39.6 1.0
C A:ASP88 4.5 22.7 1.0
NH2 A:ARG82 4.5 54.2 1.0
CG A:ASP88 4.5 24.6 1.0
C A:PRO87 4.6 25.9 1.0
CA A:PRO87 4.7 27.6 1.0
OD2 A:ASP88 4.8 26.9 1.0
O A:HOH1182 4.9 57.2 1.0
O A:HOH644 4.9 35.2 1.0
CB A:CYS89 4.9 22.0 1.0

Bromine binding site 2 out of 7 in 3llp

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Bromine binding site 2 out of 7 in the 1.8 Angstrom Human Fascin 1 Crystal Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of 1.8 Angstrom Human Fascin 1 Crystal Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br499

b:16.8
occ:0.60
 N A:ASP168 3.4 16.5 1.0
NH1 A:ARG167 3.5 15.2 1.0
O A:HOH617 3.5 43.9 1.0
N A:VAL169 3.7 16.4 1.0
CG2 A:VAL169 3.9 18.5 1.0
CG A:ARG167 3.9 16.1 1.0
O A:VAL169 4.0 14.4 1.0
CA A:ARG167 4.1 16.4 1.0
CB A:ARG167 4.1 14.9 1.0
CA A:ASP168 4.2 17.0 1.0
C A:ARG167 4.2 15.4 1.0
CB A:ASP168 4.3 19.5 1.0
CD A:ARG167 4.5 13.3 1.0
C A:ASP168 4.5 16.4 1.0
O A:HOH579 4.6 37.8 1.0
CZ A:ARG167 4.6 16.4 1.0
OD2 A:ASP290 4.6 15.6 1.0
CA A:VAL169 4.7 16.7 1.0
C A:VAL169 4.8 15.9 1.0
CB A:VAL169 4.8 18.2 1.0
OD2 A:ASP168 4.9 26.5 1.0
NE A:ARG167 4.9 13.5 1.0

Bromine binding site 3 out of 7 in 3llp

Go back to Bromine Binding Sites List in 3llp
Bromine binding site 3 out of 7 in the 1.8 Angstrom Human Fascin 1 Crystal Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of 1.8 Angstrom Human Fascin 1 Crystal Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br500

b:31.0
occ:0.60
 NH1 A:ARG185 3.3 30.2 1.0
OE1 A:GLN182 3.4 27.7 1.0
CB A:GLN182 3.7 29.7 1.0
N A:ASP183 3.9 33.0 1.0
CG A:ARG185 4.0 23.1 1.0
N A:GLN184 4.0 32.9 1.0
CB A:ARG185 4.0 21.9 1.0
CD A:ARG185 4.0 23.1 1.0
N A:ARG185 4.1 26.6 1.0
CB A:ASP183 4.3 35.4 1.0
CZ A:ARG185 4.4 28.8 1.0
CD A:GLN182 4.4 24.2 1.0
O A:HOH1150 4.4 42.3 1.0
CA A:ASP183 4.5 34.1 1.0
C A:GLN182 4.6 30.3 1.0
CG A:GLN182 4.6 28.8 1.0
NE A:ARG185 4.6 23.7 1.0
CA A:ARG185 4.7 23.0 1.0
CA A:PRO208 4.7 21.2 1.0
CA A:GLN182 4.8 29.3 1.0
C A:ASP183 4.8 34.3 1.0
CA A:GLN184 4.9 33.1 1.0
CA A:GLY211 4.9 15.4 1.0

Bromine binding site 4 out of 7 in 3llp

Go back to Bromine Binding Sites List in 3llp
Bromine binding site 4 out of 7 in the 1.8 Angstrom Human Fascin 1 Crystal Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of 1.8 Angstrom Human Fascin 1 Crystal Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br501

b:18.6
occ:0.70
 N B:ASP168 3.3 16.8 1.0
NH2 B:ARG167 3.5 14.9 1.0
O B:HOH507 3.8 35.8 1.0
CB B:ASP168 3.9 17.3 1.0
N B:VAL169 3.9 15.7 1.0
C5 B:EPE496 3.9 27.2 1.0
CG B:ARG167 3.9 16.1 1.0
CG2 B:VAL169 4.0 15.7 1.0
O B:VAL169 4.1 14.9 1.0
CA B:ARG167 4.1 16.3 1.0
CA B:ASP168 4.1 16.6 1.0
C B:ARG167 4.1 16.2 1.0
CB B:ARG167 4.2 14.8 1.0
CG B:ASP168 4.4 21.8 1.0
N4 B:EPE496 4.5 23.9 1.0
C B:ASP168 4.5 17.0 1.0
C6 B:EPE496 4.6 28.6 1.0
OD2 B:ASP290 4.6 17.5 1.0
CD B:ARG167 4.6 16.2 1.0
CZ B:ARG167 4.7 17.4 1.0
OD2 B:ASP168 4.8 25.1 1.0
CA B:VAL169 4.8 16.5 1.0
C B:VAL169 4.9 15.5 1.0
OD1 B:ASP168 4.9 23.4 1.0
CB B:VAL169 5.0 16.3 1.0

Bromine binding site 5 out of 7 in 3llp

Go back to Bromine Binding Sites List in 3llp
Bromine binding site 5 out of 7 in the 1.8 Angstrom Human Fascin 1 Crystal Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of 1.8 Angstrom Human Fascin 1 Crystal Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br502

b:31.4
occ:1.00
 CA B:GLY86 3.4 24.4 1.0
N B:ASP88 3.5 18.5 1.0
C B:GLY86 3.5 23.1 1.0
NE B:ARG82 3.6 39.5 1.0
CB B:ASP88 3.7 18.7 1.0
N B:PRO87 3.7 22.6 1.0
CZ B:ARG82 3.8 41.8 1.0
N B:GLY86 3.8 25.6 1.0
CD B:ARG82 3.9 33.2 1.0
SG B:CYS89 3.9 20.4 1.0
CD B:PRO87 4.0 23.4 1.0
CA B:ASP88 4.0 18.8 1.0
O B:GLY86 4.1 21.6 1.0
NH1 B:ARG82 4.1 42.8 1.0
N B:CYS89 4.2 16.5 1.0
NH2 B:ARG82 4.2 39.2 1.0
CG B:ARG82 4.3 26.8 1.0
C B:ASP88 4.4 17.0 1.0
C B:PRO87 4.5 20.2 1.0
CG B:ASP88 4.5 22.0 1.0
CA B:PRO87 4.7 20.7 1.0
O B:HOH618 4.8 36.6 1.0
OD2 B:ASP88 4.8 24.7 1.0
CB B:CYS89 4.9 16.9 1.0
C B:PRO85 5.0 25.4 1.0
CB B:ALA71 5.0 18.3 1.0

Bromine binding site 6 out of 7 in 3llp

Go back to Bromine Binding Sites List in 3llp
Bromine binding site 6 out of 7 in the 1.8 Angstrom Human Fascin 1 Crystal Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of 1.8 Angstrom Human Fascin 1 Crystal Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br503

b:17.9
occ:0.60
 N B:TYR230 3.4 17.6 1.0
N B:LYS244 3.5 21.9 1.0
CA B:ARG229 3.9 18.9 1.0
CA B:GLY243 3.9 20.9 1.0
CB B:LYS244 4.1 24.0 1.0
CG B:LYS244 4.1 21.7 1.0
CD B:LYS244 4.1 19.9 1.0
C B:ARG229 4.1 19.2 1.0
CB B:ARG229 4.1 19.0 1.0
C B:GLY243 4.2 21.2 1.0
CD2 B:TYR230 4.3 23.9 1.0
O B:HOH1056 4.4 41.0 1.0
CB B:TYR230 4.4 17.8 1.0
CA B:TYR230 4.4 16.9 1.0
O B:TYR230 4.4 14.6 1.0
CA B:LYS244 4.4 22.7 1.0
N B:GLY243 4.4 19.2 1.0
CG B:ARG229 4.5 23.1 1.0
CG B:TYR230 4.8 20.7 1.0
C B:TYR230 4.9 15.9 1.0
O B:GLY228 4.9 24.6 1.0

Bromine binding site 7 out of 7 in 3llp

Go back to Bromine Binding Sites List in 3llp
Bromine binding site 7 out of 7 in the 1.8 Angstrom Human Fascin 1 Crystal Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of 1.8 Angstrom Human Fascin 1 Crystal Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br504

b:23.4
occ:0.70
 NH1 B:ARG185 3.3 20.3 1.0
NE2 B:GLN182 3.4 22.8 1.0
N B:GLN184 3.6 26.8 1.0
CG B:GLN184 3.6 34.2 1.0
CB B:GLN182 3.8 24.4 1.0
CG B:ARG185 3.9 19.0 1.0
N B:ARG185 3.9 20.6 1.0
N B:ASP183 4.0 25.4 1.0
CB B:ARG185 4.0 17.5 1.0
CD B:ARG185 4.1 18.2 1.0
O B:HOH541 4.1 60.2 1.0
CA B:GLN184 4.4 26.5 1.0
C B:GLN184 4.4 24.7 1.0
CZ B:ARG185 4.4 21.1 1.0
CB B:ASP183 4.4 27.9 1.0
O B:HOH698 4.5 39.2 1.0
CD B:GLN182 4.5 24.6 1.0
CA B:ASP183 4.5 28.0 1.0
CA B:PRO208 4.5 22.6 1.0
CA B:ARG185 4.6 19.0 1.0
CB B:GLN184 4.6 28.3 1.0
C B:ASP183 4.6 27.0 1.0
C B:GLN182 4.7 24.6 1.0
CD B:GLN184 4.7 40.6 1.0
NE B:ARG185 4.7 17.3 1.0
CG B:GLN182 4.7 24.6 1.0
CA B:GLN182 4.9 23.5 1.0
N B:PRO208 4.9 24.2 1.0
O B:GLU207 4.9 22.7 1.0

Reference:

L.Chen, S.Yang, J.Jakoncic, J.J.Zhang, X.Y.Huang. Migrastatin Analogues Target Fascin to Block Tumour Metastasis. Nature V. 464 1062 2010.
ISSN: ISSN 0028-0836
PubMed: 20393565
DOI: 10.1038/NATURE08978
Page generated: Wed Jul 10 19:54:22 2024

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