Chlorine in PDB 8smq: Crystal Structure of the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile.

The structure of Crystal Structure of the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile., PDB code: 8smq was solved by G.Minasov, L.Shuvalova, J.S.Brunzelle, O.Kiryukhina, Z.Wawrzak, K.J.F.Satchell, Center For Structural Biology Of Infectious Diseases(Csbid), Center For Structural Genomics Of Infectious Diseases(Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.18 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	149.797, 81.302, 93.751, 90, 128.81, 90
R / Rfree (%)	21.5 / 25.7

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile. (pdb code 8smq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 18 binding sites of Chlorine where determined in the Crystal Structure of the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile., PDB code: 8smq:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 18 in the Crystal Structure of the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile.


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 the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:50.1 occ:1.00 O A:HOH581 2.8 38.2 1.0 N A:LYS128 3.0 43.1 1.0 O A:HOH504 3.1 37.0 1.0 N A:GLU148 3.4 35.1 1.0 CA A:GLY127 3.4 38.4 1.0 O A:HOH531 3.5 41.7 1.0 CG A:LYS128 3.7 48.8 1.0 C A:GLY127 3.7 40.4 1.0 CA A:PHE147 3.7 35.4 1.0 O A:GLU146 3.9 39.7 1.0 CB A:LYS128 4.0 46.9 1.0 CD1 A:PHE147 4.0 34.1 1.0 C A:PHE147 4.0 35.2 1.0 CA A:LYS128 4.1 44.6 1.0 O A:GLU148 4.2 35.1 1.0 CA A:GLU148 4.3 35.4 1.0 C A:GLU148 4.4 34.9 1.0 CD A:LYS128 4.4 51.2 1.0 N A:PHE147 4.6 36.5 1.0 C A:GLU146 4.6 37.8 1.0 CG A:PHE147 4.6 34.0 1.0 CB A:GLU148 4.6 36.6 1.0 CE1 A:PHE147 4.7 33.7 1.0 CB A:PHE147 4.7 34.6 1.0 N A:GLY127 4.8 37.2 1.0 O A:GLY127 4.9 40.2 1.0

Chlorine binding site 2 out of 18 in the Crystal Structure of the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile.


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 the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:55.0 occ:1.00 O A:HOH549 2.7 44.2 1.0 NE1 B:TRP178 2.8 35.6 1.0 O A:ASP37 3.3 48.1 1.0 N A:ASP37 3.4 48.2 1.0 CE2 B:TRP178 3.7 37.0 1.0 CZ2 B:TRP178 3.8 40.2 1.0 CD1 B:TRP178 3.9 34.2 1.0 CB A:LEU36 4.0 43.4 1.0 C A:LEU36 4.0 48.0 1.0 CA A:ASP37 4.1 51.1 1.0 C A:ASP37 4.1 49.0 1.0 CA A:LEU36 4.1 46.3 1.0 CG2 A:ILE79 4.1 37.7 1.0 CB A:ASP37 4.2 54.5 1.0 CG A:GLN77 4.3 41.1 1.0 CB A:GLN77 4.5 39.6 1.0 CD2 A:LEU36 4.5 42.9 1.0 CG A:LEU36 4.7 43.1 1.0 CD2 B:TRP178 4.9 33.2 1.0 CG A:ASP37 5.0 57.6 1.0

Chlorine binding site 3 out of 18 in the Crystal Structure of the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile.


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 the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:59.5 occ:1.00 N A:LYS80 3.1 41.2 1.0 CG A:GLU81 3.5 38.2 1.0 OE2 A:GLU81 3.5 37.1 1.0 CB A:ILE79 3.6 38.1 1.0 CA A:ILE79 3.6 39.5 1.0 C A:ILE79 3.8 40.0 1.0 C A:LYS80 3.9 41.9 1.0 O A:HOH515 3.9 38.0 0.5 O A:LYS80 3.9 44.0 1.0 CD A:GLU81 3.9 37.7 1.0 CA A:LYS80 4.0 41.6 1.0 CG2 A:ILE79 4.2 37.7 1.0 CB A:LYS80 4.4 43.1 1.0 N A:GLU81 4.5 40.9 1.0 CB A:GLU81 4.8 38.9 1.0 CG1 A:ILE79 4.8 37.1 1.0 O A:ILE79 5.0 40.0 1.0

Chlorine binding site 4 out of 18 in the Crystal Structure of the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile.


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 the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:59.1 occ:1.00 N A:GLY145 3.4 37.8 1.0 CB A:SER100 3.5 44.7 1.0 N A:SER100 3.7 41.8 1.0 CA A:PRO144 3.9 37.3 1.0 O A:LYS98 4.0 43.2 1.0 CA A:SER100 4.0 42.3 1.0 OG A:SER100 4.0 47.0 1.0 CB A:PRO144 4.1 37.8 1.0 C A:PRO144 4.2 37.5 1.0 OE2 A:GLU142 4.2 33.7 1.0 CA A:GLY145 4.4 37.7 1.0 C A:SER99 4.4 41.1 1.0 CA A:SER99 4.8 41.2 1.0

Chlorine binding site 5 out of 18 in the Crystal Structure of the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile.


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 the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:64.0 occ:1.00 N B:GLU148 2.9 40.4 1.0 N B:LYS128 3.2 59.7 1.0 O B:GLU148 3.4 46.1 1.0 CA B:GLY127 3.6 54.1 1.0 C B:GLU148 3.7 42.4 1.0 CA B:PHE147 3.8 36.0 1.0 C B:PHE147 3.8 38.0 1.0 CA B:GLU148 3.8 41.6 1.0 C B:GLY127 3.8 55.9 1.0 CD1 B:PHE147 4.0 33.9 1.0 O B:GLU146 4.1 39.1 1.0 CB B:LYS128 4.2 67.2 1.0 CB B:GLU148 4.2 43.4 1.0 CA B:LYS128 4.2 66.1 1.0 CG B:LYS128 4.5 69.8 1.0 CG B:PHE147 4.5 33.7 1.0 N B:GLY149 4.5 41.4 1.0 CE1 B:PHE147 4.5 33.9 1.0 N B:ASN129 4.6 70.6 1.0 CB B:PHE147 4.7 34.4 1.0 N B:PHE147 4.7 36.5 1.0 C B:GLU146 4.8 37.0 1.0 O B:PHE147 4.9 37.2 1.0 N B:GLY127 4.9 52.7 1.0 C B:LYS128 5.0 69.0 1.0

Chlorine binding site 6 out of 18 in the Crystal Structure of the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile.


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 the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:59.4 occ:1.00 N B:TYR53 3.1 50.3 1.0 CD1 B:TYR53 3.7 55.5 1.0 CA B:THR52 3.8 44.8 1.0 C B:THR52 3.9 47.1 1.0 CB B:TYR53 3.9 55.8 1.0 CA B:TYR53 4.0 54.4 1.0 O B:ILE51 4.1 41.1 1.0 CG2 B:THR52 4.1 46.4 1.0 O B:TYR53 4.3 58.3 1.0 CG B:TYR53 4.3 55.6 1.0 CB B:THR52 4.5 45.1 1.0 C B:TYR53 4.5 58.5 1.0 CE1 B:TYR53 4.7 54.2 1.0 N B:THR52 4.8 43.1 1.0 C B:ILE51 4.9 41.5 1.0

Chlorine binding site 7 out of 18 in the Crystal Structure of the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile.


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 the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:61.9 occ:1.00 N B:ASN78 3.0 40.5 1.0 CA B:GLN77 3.4 38.8 1.0 CG B:GLN77 3.6 43.6 1.0 C B:GLN77 3.7 39.5 1.0 CE B:LYS41 3.8 36.2 1.0 CD B:LYS41 3.9 35.5 1.0 O B:ASN78 3.9 40.6 1.0 CA B:ASN78 4.0 41.7 1.0 CB B:GLN77 4.0 40.7 1.0 CG B:LYS41 4.0 35.4 1.0 CB B:ASN78 4.1 42.0 1.0 NZ B:LYS41 4.3 36.5 1.0 O B:TYR76 4.4 32.9 1.0 C B:ASN78 4.4 44.0 1.0 CG B:ASN78 4.5 41.6 1.0 N B:GLN77 4.6 35.6 1.0 CE2 B:TYR76 4.8 31.8 1.0 CD B:GLN77 4.9 45.4 1.0 CB B:LYS41 4.9 34.9 1.0 C B:TYR76 4.9 33.4 1.0 OD1 B:ASN78 4.9 40.5 1.0 O B:GLN77 4.9 38.7 1.0 CD2 B:TYR76 5.0 30.8 1.0

Chlorine binding site 8 out of 18 in the Crystal Structure of the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile.


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 the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:52.3 occ:1.00 N B:GLU162 3.0 56.8 1.0 ND2 B:ASN160 3.2 34.3 1.0 CG B:GLU162 3.3 69.4 1.0 N B:GLU161 3.4 42.4 1.0 CB B:GLU161 3.6 49.4 1.0 CB B:GLU162 3.7 65.0 1.0 O B:HOH521 3.7 37.2 1.0 CG B:ASN160 3.7 35.0 1.0 CA B:GLU161 3.8 46.9 1.0 C B:GLU161 3.8 51.4 1.0 OD1 B:ASN160 3.9 35.1 1.0 CA B:GLU162 3.9 61.4 1.0 C B:ASN160 4.2 38.0 1.0 O B:HOH531 4.4 42.4 1.0 CD B:GLU162 4.4 72.5 1.0 CA B:ASN160 4.6 36.1 1.0 CG B:GLU161 4.7 52.5 1.0 OE2 B:GLU162 4.8 73.0 1.0 CB B:ASN160 4.8 35.1 1.0 NH1 B:ARG116 4.9 42.9 0.5 O B:GLU114 4.9 38.7 1.0 N B:SER163 5.0 58.0 1.0 O B:ASN160 5.0 37.6 1.0

Chlorine binding site 9 out of 18 in the Crystal Structure of the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile.


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 the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl405 b:67.9 occ:1.00 O B:HOH507 3.0 45.9 1.0 NE B:ARG116 3.2 36.5 0.5 CD B:ARG116 3.2 40.4 0.5 ND2 B:ASN104 3.8 35.1 1.0 CD B:ARG116 3.9 36.9 0.5 CZ B:ARG116 4.0 37.2 0.5 NH2 B:ARG116 4.0 37.5 0.5 CB B:ARG116 4.1 38.6 0.5 NE B:ARG116 4.2 41.9 0.5 CB B:ARG116 4.2 36.5 0.5 CG B:ARG116 4.3 39.6 0.5 CG B:ARG116 4.7 36.6 0.5 O B:GLY139 4.8 47.3 1.0 CA B:GLY139 4.8 49.2 1.0 CG B:ASN104 5.0 33.9 1.0

Chlorine binding site 10 out of 18 in the Crystal Structure of the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile.


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 the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl401 b:59.9 occ:1.00 O C:HOH580 2.9 51.3 1.0 N C:ILE130 3.2 43.0 1.0 N C:ASN129 3.4 43.9 1.0 CB C:ILE130 3.6 43.1 1.0 N C:LYS128 3.7 44.1 1.0 CG1 C:ILE130 3.7 45.2 1.0 O C:HOH543 3.9 38.8 1.0 CA C:ILE130 3.9 42.8 1.0 CA C:GLY127 3.9 40.6 1.0 C C:ASN129 4.0 44.2 1.0 CA C:ASN129 4.1 45.0 1.0 O C:ILE130 4.1 41.9 1.0 C C:GLY127 4.1 42.4 1.0 CB C:ASN129 4.3 45.7 1.0 C C:LYS128 4.5 43.8 1.0 C C:ILE130 4.5 41.6 1.0 CA C:LYS128 4.5 44.9 1.0 N C:GLY127 4.8 39.7 1.0 CB C:LYS128 4.8 46.9 1.0 CG2 C:ILE130 5.0 42.7 1.0

G.Minasov, L.Shuvalova, J.S.Brunzelle, O.Kiryukhina, Z.Wawrzak, K.J.F.Satchell, Center For Structural Biology Of Infectious Diseases (Csbid). Crystal Structure of the N-Terminal Domain of the Cryptic Surface Protein (CD630_25440) From Clostridium Difficile. To Be Published.