Bromine in PDB 2qki: Human C3C in Complex with the Inhibitor Compstatin

The structure of Human C3C in Complex with the Inhibitor Compstatin, PDB code: 2qki was solved by B.J.C.Janssen, E.F.Halff, J.D.Lambris, P.Gros, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.00 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	85.809, 124.754, 127.367, 90.00, 95.08, 90.00
R / Rfree (%)	21.3 / 28.1

The structure of Human C3C in Complex with the Inhibitor Compstatin also contains other interesting chemical elements:

Potassium

(K)

5 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 32;

Binding sites:

The binding sites of Bromine atom in the Human C3C in Complex with the Inhibitor Compstatin (pdb code 2qki). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 32 binding sites of Bromine where determined in the Human C3C in Complex with the Inhibitor Compstatin, PDB code: 2qki:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 32 in the Human C3C in Complex with the Inhibitor Compstatin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human C3C in Complex with the Inhibitor Compstatin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br708 b:44.1 occ:0.50 CB A:ASP535 3.5 46.1 1.0 CG A:GLN591 3.7 45.5 1.0 C A:ASP535 3.8 46.1 1.0 CB A:GLN591 3.8 45.6 1.0 O A:ASP535 3.8 46.3 1.0 CA A:SER536 4.0 47.3 1.0 N A:SER536 4.0 46.6 1.0 CD1 A:TRP595 4.0 41.7 1.0 N A:SER592 4.0 45.0 1.0 CB A:SER592 4.1 45.4 1.0 C A:GLN591 4.2 45.3 1.0 CA A:SER592 4.2 45.1 1.0 CA A:ASP535 4.3 45.8 1.0 NE1 A:TRP595 4.3 41.7 1.0 C A:SER536 4.4 47.4 1.0 CG A:ASP535 4.5 46.8 1.0 O A:GLN591 4.5 45.0 1.0 O A:HOH3050 4.5 42.3 1.0 O A:SER536 4.6 47.6 1.0 CA A:GLN591 4.6 45.9 1.0 OD2 A:ASP535 4.6 47.8 1.0

Bromine binding site 2 out of 32 in the Human C3C in Complex with the Inhibitor Compstatin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Human C3C in Complex with the Inhibitor Compstatin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br711 b:96.1 occ:1.00 N A:LEU164 3.1 42.7 1.0 C A:ASN162 3.5 39.2 1.0 CA A:LEU164 3.5 43.7 1.0 CA A:ASN162 3.6 39.5 1.0 O A:HOH3109 3.6 45.7 1.0 O A:ASN162 3.7 39.3 1.0 N A:GLN163 3.9 39.6 1.0 CB A:LEU164 4.1 44.1 1.0 C A:GLN163 4.2 41.6 1.0 N A:ASN162 4.2 39.5 1.0 O A:HOH3094 4.5 19.0 1.0 CD1 A:LEU164 4.6 48.1 1.0 CA A:GLN163 4.6 40.9 1.0 CB A:ASN162 4.8 39.3 1.0 O A:HOH3108 4.8 29.2 1.0 CG A:LEU164 4.8 46.9 1.0 C A:LEU164 4.9 43.8 1.0 OD2 B:ASP789 4.9 48.5 1.0

Bromine binding site 3 out of 32 in the Human C3C in Complex with the Inhibitor Compstatin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Human C3C in Complex with the Inhibitor Compstatin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br712 b:39.6 occ:0.50 N A:ASN178 3.4 50.1 1.0 ND2 A:ASN147 3.6 48.1 1.0 CH2 A:TRP182 3.7 47.0 1.0 CZ2 A:TRP182 3.8 46.4 1.0 CG2 A:VAL177 3.9 50.0 1.0 CA A:VAL177 4.0 50.4 1.0 CB A:ASN178 4.1 50.1 1.0 OD1 A:ASN178 4.1 52.2 1.0 CB A:ASN147 4.1 48.7 1.0 C A:VAL177 4.2 50.3 1.0 CA A:ASN178 4.3 50.0 1.0 CG A:ASN147 4.4 48.2 1.0 CG A:ASN178 4.4 50.6 1.0 CB A:VAL177 4.5 50.2 1.0 CG2 A:VAL153 4.8 48.9 1.0 CZ3 A:TRP182 4.8 47.2 1.0 O A:ASN178 4.9 50.2 1.0

Bromine binding site 4 out of 32 in the Human C3C in Complex with the Inhibitor Compstatin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Human C3C in Complex with the Inhibitor Compstatin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br715 b:53.0 occ:0.60 N A:GLY476 3.2 38.3 1.0 CA A:GLY476 3.6 38.9 1.0 N A:ILE603 3.7 48.1 1.0 CG A:MET473 3.7 40.1 1.0 CG A:ASP602 3.8 50.4 1.0 OD2 A:ASP602 3.9 51.5 1.0 N A:LYS475 4.0 37.5 1.0 CG1 A:ILE603 4.0 48.3 1.0 OD1 A:ASP602 4.1 51.2 1.0 N A:GLY604 4.1 48.2 1.0 CA A:ASP602 4.1 48.7 1.0 C A:LYS475 4.3 38.0 1.0 CB A:ASP602 4.3 48.9 1.0 O A:HOH3020 4.4 40.8 1.0 C A:ASP602 4.4 48.3 1.0 CA A:LYS475 4.4 37.8 1.0 C A:ASN474 4.5 37.4 1.0 NH1 A:ARG508 4.5 39.4 1.0 CA A:ILE603 4.6 48.2 1.0 C A:GLY476 4.6 39.5 1.0 O A:HOH3036 4.7 47.3 1.0 N A:ASN474 4.7 37.4 1.0 CA A:ASN474 4.7 37.3 1.0 C A:MET473 4.7 37.5 1.0 CB A:MET473 4.7 38.2 1.0 O A:MET473 4.8 37.4 1.0 CB A:ILE603 4.8 48.2 1.0 SD A:MET473 4.8 43.4 1.0 C A:ILE603 4.8 48.3 1.0 N A:ARG477 4.9 39.9 1.0 CA A:GLY604 5.0 48.5 1.0

Bromine binding site 5 out of 32 in the Human C3C in Complex with the Inhibitor Compstatin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Human C3C in Complex with the Inhibitor Compstatin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br717 b:57.6 occ:0.50 N A:THR501 3.3 35.7 1.0 CA A:THR500 3.5 35.5 1.0 CB A:THR500 3.8 35.6 1.0 C A:THR500 3.8 35.6 1.0 CG2 A:THR501 4.0 35.4 1.0 CB A:PRO445 4.1 44.9 1.0 OG1 A:THR501 4.1 37.0 1.0 N A:GLY446 4.2 44.1 1.0 CA A:THR501 4.3 35.9 1.0 CB A:THR501 4.4 35.8 1.0 CG2 A:THR500 4.4 35.8 1.0 O A:ILE499 4.4 34.8 1.0 C A:PRO445 4.5 44.6 1.0 CA A:GLY446 4.6 43.6 1.0 N A:THR500 4.7 35.1 1.0 CA A:PRO445 4.8 45.0 1.0 O A:THR500 4.9 35.4 1.0 O A:PRO445 5.0 44.4 1.0

Bromine binding site 6 out of 32 in the Human C3C in Complex with the Inhibitor Compstatin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Human C3C in Complex with the Inhibitor Compstatin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br723 b:40.9 occ:0.40 N A:VAL214 3.1 47.0 1.0 O A:VAL214 3.5 47.6 1.0 O A:GLU320 3.8 50.6 1.0 CA A:VAL214 3.9 47.0 1.0 CB A:VAL214 3.9 46.7 1.0 NH1 A:ARG321 3.9 49.3 1.0 C A:VAL214 4.1 47.5 1.0 C A:ILE213 4.1 47.5 1.0 CA A:ILE213 4.1 47.9 1.0 CG2 A:VAL214 4.3 46.0 1.0 CB A:ARG321 4.4 49.0 1.0 CD A:ARG321 4.4 50.6 1.0 O A:VAL212 4.4 49.0 1.0 C A:GLU320 4.5 50.2 1.0 CG2 A:ILE213 4.6 46.7 1.0 CA A:ARG321 4.7 48.6 1.0 N A:ARG321 4.8 49.2 1.0 CB A:ILE213 4.9 48.0 1.0 CG A:ARG321 4.9 48.8 1.0 CD1 A:ILE213 5.0 49.7 1.0 CZ A:ARG321 5.0 52.6 1.0

Bromine binding site 7 out of 32 in the Human C3C in Complex with the Inhibitor Compstatin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Human C3C in Complex with the Inhibitor Compstatin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br724 b:61.2 occ:0.60 N G:ASP6 3.4 47.8 1.0 N A:ARG459 3.5 42.8 1.0 CA A:ASP458 3.6 43.3 1.0 CG A:ARG459 3.7 42.4 1.0 CD A:ARG459 3.9 42.3 1.0 CD1 G:TRP7 3.9 46.6 1.0 CB G:ASP6 3.9 48.2 1.0 CB A:ASP458 4.0 43.5 1.0 CA G:ASP6 4.1 48.1 1.0 C A:ASP458 4.1 43.1 1.0 O A:MET457 4.2 43.4 1.0 CB G:GLN5 4.3 47.3 1.0 CB A:ARG459 4.3 42.6 1.0 C G:GLN5 4.4 47.7 1.0 CA G:GLN5 4.4 47.5 1.0 C G:ASP6 4.5 48.0 1.0 CA A:ARG459 4.5 42.5 1.0 NE1 G:TRP7 4.5 46.2 1.0 CG G:ASP6 4.6 48.8 1.0 N A:ASP458 4.7 43.4 1.0 OD2 G:ASP6 4.8 48.9 1.0 N G:TRP7 4.8 47.9 1.0 C A:MET457 4.9 43.4 1.0 O G:ASP6 4.9 48.0 1.0

Bromine binding site 8 out of 32 in the Human C3C in Complex with the Inhibitor Compstatin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Human C3C in Complex with the Inhibitor Compstatin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br730 b:50.0 occ:0.30 N A:ILE516 3.4 42.9 1.0 CD A:LYS464 3.7 42.1 1.0 CA A:LEU515 3.7 41.7 1.0 CG2 A:ILE516 3.8 43.7 1.0 CB A:LEU515 3.8 41.6 1.0 OD2 A:ASP26 4.1 45.7 1.0 C A:LEU515 4.1 42.2 1.0 CB A:LYS464 4.1 40.5 1.0 CG A:LYS464 4.2 41.2 1.0 CA A:ILE516 4.4 43.5 1.0 CB A:ILE516 4.6 43.6 1.0 O A:ILE516 4.6 44.1 1.0 C A:ILE516 4.8 44.0 1.0 O A:LYS464 4.8 40.6 1.0 CE A:LYS464 4.9 42.8 1.0 NH1 A:ARG522 5.0 36.9 1.0 O A:THR514 5.0 41.0 1.0

Bromine binding site 9 out of 32 in the Human C3C in Complex with the Inhibitor Compstatin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Human C3C in Complex with the Inhibitor Compstatin within 5.0Å range: probe atom residue distance (Å) B Occ B:Br706 b:42.0 occ:0.50 O D:HOH3075 3.3 38.0 1.0 CE A:LYS562 3.8 43.4 1.0 NZ A:LYS562 4.0 43.5 1.0 CD2 B:LEU768 4.1 50.4 1.0 CD1 B:LEU768 4.2 50.5 1.0 CG B:LEU768 4.7 52.1 1.0 NE2 D:GLN407 4.9 47.5 1.0

Bromine binding site 10 out of 32 in the Human C3C in Complex with the Inhibitor Compstatin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Human C3C in Complex with the Inhibitor Compstatin within 5.0Å range: probe atom residue distance (Å) B Occ B:Br721 b:59.2 occ:0.50 OE1 B:GLU744 3.2 52.1 1.0 CG B:GLU744 3.7 45.0 1.0 CG B:PRO746 3.8 42.4 1.0 CD B:PRO746 3.8 42.4 1.0 CB B:GLU744 3.9 42.8 1.0 CE B:LYS774 3.9 48.6 1.0 CD B:GLU744 3.9 49.6 1.0 CB B:PRO746 4.2 43.8 1.0 NZ B:LYS774 4.2 49.7 1.0 CA B:GLU744 4.3 42.4 1.0 CD B:LYS774 4.4 48.1 1.0 C B:GLU744 4.7 42.1 1.0 N B:PRO746 4.7 43.1 1.0 O B:HOH220 4.7 28.6 1.0 N B:PHE745 4.9 42.0 1.0

B.J.Janssen, E.F.Halff, J.D.Lambris, P.Gros. Structure of Compstatin in Complex with Complement Component C3C Reveals A New Mechanism of Complement Inhibition. J.Biol.Chem. V. 282 29241 2007.
ISSN: ISSN 0021-9258
PubMed: 17684013
DOI: 10.1074/JBC.M704587200