Bromine in PDB 4dx8: ICAP1 in Complex with KRIT1 N-Terminus

The structure of ICAP1 in Complex with KRIT1 N-Terminus, PDB code: 4dx8 was solved by W.Liu, K.Draheim, R.Zhang, D.A.Calderwood, T.J.Boggon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.54
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	153.898, 157.977, 152.006, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 25.2

Pages:

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

Binding sites:

The binding sites of Bromine atom in the ICAP1 in Complex with KRIT1 N-Terminus (pdb code 4dx8). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 16 binding sites of Bromine where determined in the ICAP1 in Complex with KRIT1 N-Terminus, PDB code: 4dx8:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 16 in the ICAP1 in Complex with KRIT1 N-Terminus


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of ICAP1 in Complex with KRIT1 N-Terminus within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:0.7 occ:1.00 NE2 A:GLN179 3.3 76.9 1.0 N A:ARG64 3.8 77.8 1.0 CA A:PHE63 4.2 72.8 1.0 NE A:ARG64 4.2 0.2 1.0 NH2 A:ARG64 4.2 0.4 1.0 CD A:GLN179 4.4 75.8 1.0 C A:PHE63 4.5 73.4 1.0 O A:GLU62 4.6 79.8 1.0 CD1 A:PHE63 4.6 69.3 1.0 CB A:ARG64 4.7 84.2 1.0 CZ A:ARG64 4.7 0.2 1.0 OD1 A:ASN175 4.7 96.2 1.0 CG A:GLN179 4.7 74.8 1.0 CB A:PHE63 4.7 69.8 1.0 CA A:ARG64 4.8 79.5 1.0 O A:ARG64 4.9 75.5 1.0

Bromine binding site 2 out of 16 in the ICAP1 in Complex with KRIT1 N-Terminus


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of ICAP1 in Complex with KRIT1 N-Terminus within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:97.0 occ:1.00 NH1 A:ARG140 2.7 82.1 1.0 NZ A:LYS158 3.6 66.9 1.0 CZ A:ARG140 3.8 69.5 1.0 N A:GLY84 3.8 71.9 1.0 NH2 A:ARG140 4.1 66.0 1.0 O A:LEU82 4.2 83.0 1.0 CG2 A:ILE139 4.2 61.6 1.0 CA A:GLY84 4.5 67.7 1.0 CD A:LYS158 4.6 60.2 1.0 CE A:LYS158 4.7 62.1 1.0 CA A:GLU83 4.7 85.3 1.0 C A:GLU83 4.7 77.8 1.0 NE A:ARG140 4.8 68.5 1.0

Bromine binding site 3 out of 16 in the ICAP1 in Complex with KRIT1 N-Terminus


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of ICAP1 in Complex with KRIT1 N-Terminus within 5.0Å range: probe atom residue distance (Å) B Occ A:Br303 b:0.9 occ:1.00 CA A:ASP161 4.1 74.2 1.0 CB A:ASP161 4.1 76.5 1.0 CD1 A:LEU137 4.2 64.7 1.0 CD1 E:LEU137 4.4 59.4 1.0 N A:ALA162 4.5 76.3 1.0 N E:ALA162 4.6 75.8 1.0 CA E:ASP161 4.7 76.8 1.0 O A:THR160 4.8 68.2 1.0 C A:ASP161 4.8 76.4 1.0 CB E:ASP161 4.9 81.3 1.0

Bromine binding site 4 out of 16 in the ICAP1 in Complex with KRIT1 N-Terminus


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of ICAP1 in Complex with KRIT1 N-Terminus within 5.0Å range: probe atom residue distance (Å) B Occ B:Br301 b:1.0 occ:1.00 NE2 B:GLN179 3.3 78.2 1.0 N B:ARG64 3.9 80.0 1.0 CA B:PHE63 4.2 77.3 1.0 NE B:ARG64 4.4 0.1 1.0 CD B:GLN179 4.5 76.6 1.0 O B:GLU62 4.6 83.9 1.0 C B:PHE63 4.6 78.4 1.0 CD1 B:PHE63 4.6 68.7 1.0 OD1 B:ASN175 4.6 0.6 1.0 NH2 B:ARG64 4.6 0.6 1.0 CB B:PHE63 4.7 72.1 1.0 CB B:ARG64 4.7 88.3 1.0 CG B:GLN179 4.9 74.0 1.0 CA B:ARG64 4.9 82.1 1.0

Bromine binding site 5 out of 16 in the ICAP1 in Complex with KRIT1 N-Terminus


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of ICAP1 in Complex with KRIT1 N-Terminus within 5.0Å range: probe atom residue distance (Å) B Occ B:Br302 b:0.5 occ:1.00 NH1 B:ARG140 2.8 82.6 1.0 NZ B:LYS158 3.4 62.5 1.0 N B:GLY84 3.8 70.2 1.0 CZ B:ARG140 3.9 71.7 1.0 O B:LEU82 4.2 0.7 1.0 NH2 B:ARG140 4.3 68.3 1.0 CG2 B:ILE139 4.4 62.4 1.0 CA B:GLY84 4.5 64.3 1.0 CA B:GLU83 4.6 90.3 1.0 CE B:LYS158 4.6 60.2 1.0 CD B:LYS158 4.6 57.8 1.0 C B:GLU83 4.7 80.0 1.0 NE B:ARG140 5.0 68.5 1.0

Bromine binding site 6 out of 16 in the ICAP1 in Complex with KRIT1 N-Terminus


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of ICAP1 in Complex with KRIT1 N-Terminus within 5.0Å range: probe atom residue distance (Å) B Occ B:Br303 b:0.7 occ:1.00 N B:PHE103 3.4 73.7 1.0 CB B:PRO102 3.8 75.3 1.0 CA B:PRO102 3.9 73.3 1.0 N B:VAL104 3.9 75.4 1.0 C B:PRO102 4.2 71.2 1.0 CB B:PHE103 4.2 70.5 1.0 CA B:PHE103 4.3 71.4 1.0 O B:VAL104 4.4 77.2 1.0 CD2 B:PHE103 4.4 70.3 1.0 C B:PHE103 4.6 72.4 1.0 CG B:PHE103 4.8 70.0 1.0 CA B:VAL104 4.8 75.6 1.0 CB B:VAL104 4.9 79.4 1.0

Bromine binding site 7 out of 16 in the ICAP1 in Complex with KRIT1 N-Terminus


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of ICAP1 in Complex with KRIT1 N-Terminus within 5.0Å range: probe atom residue distance (Å) B Occ D:Br301 b:0.2 occ:1.00 NE2 D:GLN179 3.3 79.1 1.0 NH2 D:ARG64 3.7 1.0 1.0 NE D:ARG64 3.9 0.2 1.0 N D:ARG64 4.0 76.0 1.0 CZ D:ARG64 4.3 0.0 1.0 CA D:PHE63 4.3 71.5 1.0 ND2 D:ASN175 4.5 0.8 1.0 CD D:GLN179 4.5 75.3 1.0 CB D:ARG64 4.6 80.8 1.0 CD1 D:PHE63 4.7 66.7 1.0 C D:PHE63 4.7 73.2 1.0 O D:GLU62 4.7 74.0 1.0 CA D:ARG64 4.9 76.0 1.0 CB D:PHE63 4.9 70.4 1.0 CG D:GLN179 5.0 75.0 1.0

Bromine binding site 8 out of 16 in the ICAP1 in Complex with KRIT1 N-Terminus


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of ICAP1 in Complex with KRIT1 N-Terminus within 5.0Å range: probe atom residue distance (Å) B Occ D:Br302 b:95.4 occ:1.00 NH1 D:ARG140 2.6 85.6 1.0 NZ D:LYS158 3.6 66.5 1.0 N D:GLY84 3.8 72.2 1.0 CZ D:ARG140 3.8 76.5 1.0 CG2 D:ILE139 4.2 61.0 1.0 O D:LEU82 4.2 91.1 1.0 NH2 D:ARG140 4.3 76.3 1.0 CA D:GLY84 4.5 68.0 1.0 CA D:GLU83 4.6 86.4 1.0 C D:GLU83 4.7 81.1 1.0 CD D:LYS158 4.8 60.6 1.0 CE D:LYS158 4.8 62.0 1.0 NE D:ARG140 4.9 75.4 1.0

Bromine binding site 9 out of 16 in the ICAP1 in Complex with KRIT1 N-Terminus


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of ICAP1 in Complex with KRIT1 N-Terminus within 5.0Å range: probe atom residue distance (Å) B Occ D:Br303 b:0.6 occ:1.00 NE D:ARG132 3.5 77.7 1.0 NZ D:LYS120 4.1 94.2 1.0 NH2 D:ARG132 4.2 80.9 1.0 CD D:ARG132 4.3 75.4 1.0 CZ D:ARG132 4.3 79.0 1.0 CD D:LYS120 4.4 80.5 1.0 CE D:LYS120 4.8 88.3 1.0

Bromine binding site 10 out of 16 in the ICAP1 in Complex with KRIT1 N-Terminus


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of ICAP1 in Complex with KRIT1 N-Terminus within 5.0Å range: probe atom residue distance (Å) B Occ D:Br304 b:0.5 occ:1.00 O D:TYR117 3.9 73.9 1.0 O D:ILE119 4.1 66.8 1.0 C D:TYR117 4.3 68.9 1.0 N D:ILE119 4.4 65.7 1.0 C D:ILE119 4.4 64.7 1.0 CG D:ARG132 4.4 72.1 1.0 CB D:ARG132 4.4 68.4 1.0 C D:GLY118 4.5 67.5 1.0 CB D:TYR117 4.6 71.1 1.0 O D:HIS133 4.6 61.5 1.0 N D:GLY118 4.6 67.6 1.0 CA D:GLY118 4.6 65.6 1.0 CB D:LYS120 4.7 70.4 1.0 N D:HIS133 4.8 62.9 1.0 N D:LYS120 4.8 66.5 1.0 C D:HIS133 4.8 60.1 1.0 CA D:ALA134 4.8 58.5 1.0 CA D:ARG132 4.9 68.0 1.0 O D:GLY118 4.9 72.7 1.0 CD D:ARG132 4.9 75.4 1.0 N D:ALA134 5.0 59.6 1.0 CA D:ILE119 5.0 64.7 1.0

W.Liu, K.M.Draheim, R.Zhang, D.A.Calderwood, T.J.Boggon. Mechanism For KRIT1 Release of ICAP1-Mediated Suppression of Integrin Activation. Mol.Cell V. 49 719 2013.
ISSN: ISSN 1097-2765
PubMed: 23317506
DOI: 10.1016/J.MOLCEL.2012.12.005