Chlorine in PDB 3hjp: The Crystal Structure of BCP4 From Sulfolobus Solfataricus

All present enzymatic activity of The Crystal Structure of BCP4 From Sulfolobus Solfataricus:
1.11.1.15;

The structure of The Crystal Structure of BCP4 From Sulfolobus Solfataricus, PDB code: 3hjp was solved by K.D'ambrosio, G.De Simone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	74.227, 64.142, 76.692, 90.00, 114.76, 90.00
R / Rfree (%)	20.4 / 26.3

The binding sites of Chlorine atom in the The Crystal Structure of BCP4 From Sulfolobus Solfataricus (pdb code 3hjp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Crystal Structure of BCP4 From Sulfolobus Solfataricus, PDB code: 3hjp:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The Crystal Structure of BCP4 From Sulfolobus Solfataricus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of BCP4 From Sulfolobus Solfataricus within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl700 b:48.1 occ:1.00 OG1 A:THR42 2.7 35.6 1.0 OG A:SER45 3.0 36.8 1.0 NH2 A:ARG119 3.1 30.3 1.0 CB A:THR42 3.6 37.0 1.0 CB A:PRO38 3.8 26.1 1.0 N A:ALA39 3.8 27.0 1.0 CB A:SER45 3.8 36.9 1.0 O A:HOH213 3.8 46.2 1.0 O A:ALA39 3.9 32.8 1.0 CG2 A:THR42 4.0 35.1 1.0 CZ A:ARG119 4.1 28.6 1.0 CG A:PRO38 4.1 26.6 1.0 N A:SER45 4.2 39.3 1.0 CD A:PRO38 4.2 26.1 1.0 NH1 A:ARG119 4.3 25.7 1.0 CA A:ALA39 4.5 30.4 1.0 CA A:SER45 4.5 39.6 1.0 CA A:PRO38 4.6 25.5 1.0 C A:ALA39 4.6 32.6 1.0 C A:PRO38 4.6 25.3 1.0 CB A:ALA39 4.7 30.1 1.0 N A:PRO38 4.7 26.3 1.0 CA A:THR42 4.9 38.2 1.0 CB A:VAL44 5.0 36.8 1.0

Chlorine binding site 2 out of 4 in the The Crystal Structure of BCP4 From Sulfolobus Solfataricus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of BCP4 From Sulfolobus Solfataricus within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl800 b:69.4 occ:1.00 OG B:SER45 2.9 50.4 1.0 OG1 B:THR42 2.9 43.1 1.0 NH2 B:ARG119 2.9 45.4 1.0 CB B:PRO38 3.4 33.0 1.0 N B:ALA39 3.7 34.1 1.0 CG B:PRO38 3.7 33.8 1.0 CD B:PRO38 3.8 32.2 1.0 CB B:THR42 3.8 43.1 1.0 CB B:SER45 3.8 50.4 1.0 O B:ALA39 3.9 33.6 1.0 CZ B:ARG119 4.0 43.9 1.0 N B:SER45 4.2 51.7 1.0 CG2 B:THR42 4.3 43.5 1.0 CA B:PRO38 4.3 31.7 1.0 NH1 B:ARG119 4.4 45.4 1.0 N B:PRO38 4.4 31.9 1.0 C B:PRO38 4.5 32.2 1.0 CA B:ALA39 4.6 33.3 1.0 CA B:SER45 4.6 51.1 1.0 C B:ALA39 4.7 33.8 1.0 CB B:ALA39 4.7 30.4 1.0 O B:PRO139 4.8 63.0 1.0 CB B:VAL44 4.9 51.1 1.0 CB B:PRO139 5.0 60.2 1.0

Chlorine binding site 3 out of 4 in the The Crystal Structure of BCP4 From Sulfolobus Solfataricus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of BCP4 From Sulfolobus Solfataricus within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl600 b:57.9 occ:1.00 OG1 C:THR42 2.8 43.4 1.0 OG C:SER45 3.0 36.9 1.0 NH2 C:ARG119 3.1 37.6 1.0 N C:ALA39 3.4 28.1 1.0 CB C:PRO38 3.4 32.0 1.0 O C:ALA39 3.5 30.0 1.0 CB C:SER45 3.7 35.0 1.0 CB C:THR42 3.7 40.9 1.0 CD C:PRO38 3.8 33.1 1.0 CG C:PRO38 3.8 32.5 1.0 CG2 C:THR42 4.1 40.7 1.0 CZ C:ARG119 4.1 36.1 1.0 CA C:PRO38 4.2 30.5 1.0 CA C:ALA39 4.2 28.8 1.0 N C:PRO38 4.3 31.5 1.0 O C:HOH222 4.3 49.7 1.0 C C:PRO38 4.3 29.7 1.0 C C:ALA39 4.3 30.3 1.0 N C:SER45 4.3 35.2 1.0 NH1 C:ARG119 4.3 38.2 1.0 CB C:ALA39 4.5 25.9 1.0 CA C:SER45 4.5 34.3 1.0

Chlorine binding site 4 out of 4 in the The Crystal Structure of BCP4 From Sulfolobus Solfataricus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structure of BCP4 From Sulfolobus Solfataricus within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl900 b:57.4 occ:1.00 OG1 D:THR42 3.0 35.9 1.0 NH2 D:ARG119 3.1 41.2 1.0 OG D:SER45 3.1 44.0 1.0 CB D:PRO38 3.2 35.4 1.0 CG D:PRO38 3.6 31.7 1.0 N D:ALA39 3.7 37.0 1.0 CB D:THR42 3.7 35.5 1.0 O D:ALA39 3.9 34.8 1.0 CD D:PRO38 3.9 32.6 1.0 CB D:SER45 4.0 42.6 1.0 CG2 D:THR42 4.1 28.9 1.0 CA D:PRO38 4.2 34.7 1.0 CZ D:ARG119 4.3 40.9 1.0 C D:PRO38 4.4 35.8 1.0 N D:SER45 4.4 43.6 1.0 N D:PRO38 4.5 35.1 1.0 CA D:ALA39 4.6 37.3 1.0 C D:ALA39 4.7 35.7 1.0 NH1 D:ARG119 4.7 42.4 1.0 CB D:ALA39 4.7 36.7 1.0 CA D:SER45 4.8 42.5 1.0 CB D:PRO139 4.9 52.6 1.0

D.Limauro, K.D'ambrosio, E.Pedone, E.Langella, I.Galdi, C.Pedone, G.De Simone, S.Bartolucci. Exploring the Catalytic Mechanism of the First Dimeric Bcp: Functional, Structural and Docking Analysis To Be Published.