Chlorine in PDB 3n99: Crystal Structure of TM1086

The structure of Crystal Structure of TM1086, PDB code: 3n99 was solved by M.Chruszcz, M.J.Domagalski, S.Wang, E.Evdokimova, M.Kudritska, A.Savchenko, A.Edwards, A.Joachimiak, W.Minor, Midwest Center Forstructural Genomics (Mcsg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.38
Space group	I 2 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	289.839, 299.521, 316.013, 90.00, 90.00, 90.00
R / Rfree (%)	15.1 / 19.1

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 50; Page 6, Binding sites: 51 - 60; Page 7, Binding sites: 61 - 70; Page 8, Binding sites: 71 - 80; Page 9, Binding sites: 81 - 86;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of TM1086 (pdb code 3n99). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 86 binding sites of Chlorine where determined in the Crystal Structure of TM1086, PDB code: 3n99:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 86 in the Crystal Structure of TM1086


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of TM1086 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl283 b:40.4 occ:1.00 ND1 A:HIS180 3.1 33.9 1.0 O A:HOH338 3.1 23.2 1.0 N A:HIS180 3.5 28.2 1.0 CB A:ALA179 3.7 27.5 1.0 CB J:HIS180 3.8 33.4 1.0 N A:ALA179 3.9 27.9 1.0 CG A:HIS180 3.9 30.4 1.0 CB A:HIS180 4.0 29.3 1.0 CE1 A:HIS180 4.0 32.4 1.0 ND1 J:HIS180 4.1 37.7 1.0 CG J:HIS180 4.1 34.2 1.0 CA A:ALA179 4.2 27.6 1.0 CB A:PRO178 4.2 29.6 1.0 CL J:CL283 4.3 47.6 1.0 C A:ALA179 4.3 28.3 1.0 CA A:HIS180 4.3 29.2 1.0 C A:PRO178 4.5 28.0 1.0 O A:HOH291 4.6 40.3 1.0 CA A:PRO178 4.8 28.6 1.0 CE1 A:TYR231 5.0 31.6 1.0 CE1 J:HIS180 5.0 37.0 1.0

Chlorine binding site 2 out of 86 in the Crystal Structure of TM1086


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of TM1086 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl284 b:32.2 occ:1.00 O A:HOH391 3.0 30.2 1.0 O A:HOH333 3.0 21.6 1.0 N A:VAL49 3.2 23.9 1.0 ND1 A:HIS115 3.2 30.6 1.0 CA A:LYS48 3.5 26.9 1.0 CB A:HIS115 3.6 27.7 1.0 CB A:LYS48 3.6 28.6 1.0 CA A:GLY64 3.8 22.1 1.0 N A:GLY64 3.8 21.5 1.0 CA A:HIS115 3.8 27.6 1.0 CG A:HIS115 3.8 28.8 1.0 C A:LYS48 3.9 25.3 1.0 CG1 A:VAL49 3.9 21.1 1.0 CB A:VAL49 4.0 23.7 1.0 O A:HOH2905 4.1 35.1 1.0 C A:PRO63 4.1 21.5 1.0 CB A:PRO63 4.2 22.5 1.0 CA A:VAL49 4.2 23.4 1.0 O A:VAL114 4.3 25.5 1.0 CE1 A:HIS115 4.4 31.1 1.0 N A:HIS115 4.4 25.6 1.0 CG2 A:THR103 4.5 17.1 1.0 O A:PRO63 4.5 20.4 1.0 C A:VAL114 4.7 24.7 1.0 CA A:PRO63 4.8 22.3 1.0 O A:VAL47 4.8 26.2 1.0 CG A:LYS48 4.8 34.9 1.0 N A:LYS48 4.8 26.4 1.0 O A:HOH304 4.9 31.0 1.0 CG A:PRO63 4.9 22.9 1.0

Chlorine binding site 3 out of 86 in the Crystal Structure of TM1086


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of TM1086 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl285 b:45.3 occ:1.00 N A:ASP146 3.3 39.1 1.0 C A:HIS144 3.3 38.1 1.0 CA A:HIS144 3.4 38.0 1.0 N A:PRO145 3.6 39.3 1.0 CB A:ASP146 3.7 40.4 1.0 O A:HIS144 3.8 37.3 1.0 CB A:HIS144 3.8 37.5 1.0 CD A:PRO145 3.8 40.0 1.0 CA A:ASP146 3.9 39.1 1.0 CD A:LYS265 3.9 50.3 1.0 N A:VAL147 4.2 35.6 1.0 CE A:LYS265 4.3 54.7 1.0 C A:PRO145 4.3 39.6 1.0 OD2 A:ASP146 4.3 52.1 1.0 CG2 A:VAL147 4.3 33.0 1.0 C A:ASP146 4.3 37.3 1.0 NZ A:LYS265 4.3 57.1 1.0 CG A:PRO145 4.4 40.6 1.0 CG A:LYS265 4.4 42.0 1.0 CG A:ASP146 4.4 45.2 1.0 CA A:PRO145 4.5 39.8 1.0 ND1 A:HIS144 4.5 35.5 1.0 CG A:HIS144 4.7 36.2 1.0 N A:HIS144 4.7 38.0 1.0 O A:ASP143 4.7 39.0 1.0

Chlorine binding site 4 out of 86 in the Crystal Structure of TM1086


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of TM1086 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl283 b:44.1 occ:1.00 ND1 B:HIS180 3.1 31.6 1.0 O B:HOH358 3.1 23.8 1.0 O B:HOH3718 3.4 42.4 1.0 N B:HIS180 3.6 27.2 1.0 CB B:ALA179 3.8 25.8 1.0 N B:ALA179 3.8 26.6 1.0 CB K:HIS180 3.8 32.4 1.0 CG B:HIS180 4.0 29.9 1.0 CE1 B:HIS180 4.1 31.1 1.0 ND1 K:HIS180 4.1 33.6 1.0 CB B:HIS180 4.1 29.0 1.0 CG K:HIS180 4.1 32.8 1.0 CB B:PRO178 4.1 28.6 1.0 CA B:ALA179 4.2 26.5 1.0 O K:HOH5606 4.3 22.0 1.0 C B:ALA179 4.4 27.0 1.0 O B:HOH3480 4.4 48.7 1.0 CA B:HIS180 4.5 28.7 1.0 C B:PRO178 4.5 27.2 1.0 CA B:PRO178 4.7 27.9 1.0 O B:HOH346 4.7 36.0 1.0 CE1 B:TYR231 4.8 29.2 1.0 CE1 K:HIS180 4.9 35.9 1.0

Chlorine binding site 5 out of 86 in the Crystal Structure of TM1086


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of TM1086 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl284 b:33.8 occ:1.00 O B:HOH318 3.0 25.9 1.0 O B:HOH341 3.1 26.9 1.0 N B:VAL49 3.2 24.6 1.0 ND1 B:HIS115 3.2 31.4 1.0 CA B:LYS48 3.6 26.9 1.0 CB B:LYS48 3.6 28.7 1.0 CB B:HIS115 3.7 27.4 1.0 CA B:HIS115 3.8 26.8 1.0 CG1 B:VAL49 3.8 21.4 1.0 CA B:GLY64 3.8 22.3 1.0 N B:GLY64 3.9 21.9 1.0 CG B:HIS115 3.9 30.5 1.0 C B:LYS48 3.9 26.1 1.0 CB B:VAL49 4.0 23.6 1.0 CB B:PRO63 4.0 22.2 1.0 C B:PRO63 4.2 22.0 1.0 O B:HOH3171 4.2 31.2 1.0 CA B:VAL49 4.2 23.4 1.0 CE1 B:HIS115 4.3 31.5 1.0 O B:VAL114 4.3 23.4 1.0 N B:HIS115 4.5 25.0 1.0 CG2 B:THR103 4.5 18.9 1.0 O B:PRO63 4.5 21.9 1.0 C B:VAL114 4.7 24.1 1.0 CA B:PRO63 4.7 22.0 1.0 O B:VAL47 4.7 23.4 1.0 O B:HOH365 4.9 26.8 1.0 N B:LYS48 4.9 25.0 1.0 CG B:PRO63 5.0 21.9 1.0 O B:HOH342 5.0 28.9 1.0

Chlorine binding site 6 out of 86 in the Crystal Structure of TM1086


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of TM1086 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl285 b:40.7 occ:1.00 NZ B:LYS265 3.0 54.5 1.0 N B:ASP146 3.1 38.8 1.0 CB B:ASP146 3.5 39.5 1.0 C B:HIS144 3.5 37.0 1.0 N B:PRO145 3.5 38.4 1.0 CA B:HIS144 3.6 37.0 1.0 CA B:ASP146 3.7 38.5 1.0 CD B:PRO145 3.7 39.1 1.0 CB B:HIS144 4.0 36.8 1.0 O B:HIS144 4.0 36.4 1.0 OD2 B:ASP146 4.1 50.4 1.0 N B:VAL147 4.1 34.2 1.0 CG B:ASP146 4.1 44.1 1.0 CE B:LYS265 4.1 53.8 1.0 C B:ASP146 4.2 36.3 1.0 C B:PRO145 4.2 38.5 1.0 CG2 B:VAL147 4.3 29.6 1.0 CG B:PRO145 4.3 39.5 1.0 CD B:LYS265 4.3 50.0 1.0 CA B:PRO145 4.4 38.6 1.0 CG B:LYS265 4.4 42.3 1.0 ND1 B:HIS144 4.8 35.7 1.0 O B:ASP143 4.8 37.9 1.0 N B:HIS144 4.9 37.3 1.0 CG B:HIS144 4.9 36.1 1.0

Chlorine binding site 7 out of 86 in the Crystal Structure of TM1086


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of TM1086 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl283 b:29.9 occ:1.00 O C:HOH357 3.1 21.6 1.0 O C:HOH298 3.1 24.4 1.0 N C:VAL49 3.2 21.9 1.0 ND1 C:HIS115 3.2 29.6 1.0 CA C:LYS48 3.6 25.0 1.0 CB C:HIS115 3.6 25.2 1.0 CB C:LYS48 3.7 26.9 1.0 CA C:GLY64 3.8 20.4 1.0 N C:GLY64 3.8 20.1 1.0 CA C:HIS115 3.8 25.0 1.0 CG C:HIS115 3.8 26.5 1.0 C C:LYS48 3.9 23.6 1.0 CG1 C:VAL49 3.9 19.6 1.0 CB C:PRO63 4.1 20.7 1.0 CB C:VAL49 4.1 21.0 1.0 O C:HOH293 4.1 29.2 1.0 C C:PRO63 4.1 20.4 1.0 CA C:VAL49 4.2 21.4 1.0 CE1 C:HIS115 4.3 29.2 1.0 O C:VAL114 4.4 23.1 1.0 O C:PRO63 4.4 19.4 1.0 N C:HIS115 4.5 23.1 1.0 CG2 C:THR103 4.5 17.3 1.0 C C:VAL114 4.7 22.3 1.0 O C:VAL47 4.7 22.3 1.0 CA C:PRO63 4.7 20.8 1.0 O C:HOH2485 4.8 25.4 1.0 N C:LYS48 4.9 23.9 1.0 CG C:PRO63 4.9 21.2 1.0

Chlorine binding site 8 out of 86 in the Crystal Structure of TM1086


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of TM1086 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl284 b:45.8 occ:1.00 NZ C:LYS265 3.2 54.3 1.0 N C:ASP146 3.2 36.8 1.0 CB C:ASP146 3.5 38.5 1.0 CA C:HIS144 3.5 35.4 1.0 C C:HIS144 3.5 35.4 1.0 N C:PRO145 3.7 36.5 1.0 CD C:PRO145 3.8 36.9 1.0 CA C:ASP146 3.8 37.2 1.0 CB C:HIS144 3.9 35.2 1.0 O C:HIS144 4.0 35.3 1.0 CE C:LYS265 4.1 51.9 1.0 N C:VAL147 4.2 33.1 1.0 C C:ASP146 4.2 35.2 1.0 CG C:LYS265 4.2 39.8 1.0 OD2 C:ASP146 4.3 49.9 1.0 CD C:LYS265 4.3 48.7 1.0 C C:PRO145 4.3 36.6 1.0 CG2 C:VAL147 4.3 29.1 1.0 CG C:PRO145 4.4 37.5 1.0 CG C:ASP146 4.4 43.6 1.0 CA C:PRO145 4.6 37.1 1.0 ND1 C:HIS144 4.6 34.3 1.0 CG C:HIS144 4.8 35.0 1.0 O C:ASP143 4.8 35.2 1.0 N C:HIS144 4.9 36.2 1.0

Chlorine binding site 9 out of 86 in the Crystal Structure of TM1086


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of TM1086 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl285 b:37.6 occ:1.00 ND1 C:HIS180 3.1 26.3 1.0 O C:HOH4096 3.2 42.6 1.0 O C:HOH300 3.3 24.1 1.0 N C:HIS180 3.6 22.9 1.0 CB I:HIS180 3.7 26.6 1.0 ND1 I:HIS180 3.8 28.8 1.0 N C:ALA179 3.9 22.4 1.0 CG C:HIS180 3.9 24.7 1.0 CB C:ALA179 3.9 21.8 1.0 CB C:HIS180 4.0 24.8 1.0 CG I:HIS180 4.0 27.2 1.0 CE1 C:HIS180 4.0 25.4 1.0 CL I:CL285 4.2 38.1 1.0 CA C:ALA179 4.2 23.1 1.0 CB C:PRO178 4.3 24.2 1.0 CA C:HIS180 4.3 24.3 1.0 C C:ALA179 4.4 23.2 1.0 C C:PRO178 4.5 23.1 1.0 O C:HOH2949 4.7 34.6 1.0 CE1 I:HIS180 4.7 29.8 1.0 CA C:PRO178 4.8 23.7 1.0 CE1 C:TYR231 4.9 25.8 1.0 CD2 I:HIS180 4.9 28.5 1.0

Chlorine binding site 10 out of 86 in the Crystal Structure of TM1086


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of TM1086 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl283 b:42.1 occ:1.00 ND1 D:HIS180 3.0 30.6 1.0 O D:HOH302 3.1 18.2 1.0 N D:HIS180 3.5 26.5 1.0 CB G:HIS180 3.7 30.4 1.0 N D:ALA179 3.8 26.0 1.0 CB D:ALA179 3.8 25.0 1.0 CG D:HIS180 3.8 28.6 1.0 CB D:HIS180 3.9 28.0 1.0 ND1 G:HIS180 4.0 32.2 1.0 CE1 D:HIS180 4.0 29.2 1.0 CG G:HIS180 4.0 31.0 1.0 CA D:ALA179 4.1 26.2 1.0 CB D:PRO178 4.2 27.1 1.0 C D:ALA179 4.3 26.4 1.0 CA D:HIS180 4.3 27.8 1.0 CL G:CL283 4.3 40.3 1.0 C D:PRO178 4.5 26.6 1.0 CA D:PRO178 4.8 26.9 1.0 CE1 D:TYR231 4.8 29.6 1.0 CE1 G:HIS180 4.9 33.6 1.0 CD2 G:HIS180 5.0 33.1 1.0

M.Chruszcz, M.J.Domagalski, S.Wang, E.Evdokimova, M.Kudritska, A.Savchenko, A.Edwards, A.Joachimiak, W.Minor. Crystal Structure of TM1086 To Be Published.