Chlorine in PDB 3vkb: Crystal Structure of MOEO5 Soaked with Fspp Overnight

The structure of Crystal Structure of MOEO5 Soaked with Fspp Overnight, PDB code: 3vkb was solved by F.Ren, T.-P.Ko, C.-H.Huang, R.-T.Guo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 1.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.677, 58.564, 58.899, 97.67, 112.24, 108.56
R / Rfree (%)	16.1 / 19.2

The structure of Crystal Structure of MOEO5 Soaked with Fspp Overnight also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of MOEO5 Soaked with Fspp Overnight (pdb code 3vkb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of MOEO5 Soaked with Fspp Overnight, PDB code: 3vkb:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of MOEO5 Soaked with Fspp Overnight


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 MOEO5 Soaked with Fspp Overnight within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl750 b:7.7 occ:1.00 NH2 A:ARG24 3.6 46.0 1.0 O A:HOH365 3.8 35.0 1.0 O A:ARG24 3.9 15.2 1.0 CZ A:ARG24 4.0 44.8 1.0 CD A:ARG28 4.0 22.6 1.0 NH1 A:ARG24 4.1 45.1 1.0 CB A:PRO93 4.1 16.1 1.0 NH1 A:ARG28 4.1 31.4 1.0 C A:ARG24 4.2 17.7 1.0 CG A:PRO93 4.2 17.7 1.0 CA A:VAL25 4.3 15.7 1.0 CD A:PRO93 4.3 17.6 1.0 CB A:ARG24 4.3 23.5 1.0 CB A:ARG28 4.3 16.2 1.0 N A:VAL25 4.4 16.1 1.0 CG2 A:VAL25 4.4 13.3 1.0 O A:HOH364 4.4 39.8 1.0 O A:HOH500 4.5 38.5 1.0 O A:HOH406 4.7 29.6 1.0 CG A:ARG28 4.8 18.7 1.0 NE A:ARG24 4.8 42.7 1.0 NE A:ARG28 4.9 24.1 1.0 CB A:VAL25 4.9 14.7 1.0 CA A:ARG24 4.9 19.1 1.0 CZ A:ARG28 4.9 29.0 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of MOEO5 Soaked with Fspp Overnight


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 MOEO5 Soaked with Fspp Overnight within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl752 b:16.8 occ:1.00 O A:HOH346 2.0 43.0 1.0 O A:HOH347 3.4 35.1 1.0 CG2 A:VAL211 3.8 14.5 1.0 CD1 A:ILE183 4.0 16.9 1.0 CA A:VAL211 4.1 14.4 1.0 CG2 A:THR180 4.1 18.0 1.0 O A:GLU210 4.2 14.8 1.0 CB A:HIS214 4.3 15.6 1.0 N A:VAL211 4.4 14.9 1.0 C A:GLU210 4.4 16.6 1.0 CG A:HIS214 4.5 18.1 1.0 CB A:VAL211 4.6 14.8 1.0 CB A:THR177 4.7 16.6 1.0 ND1 A:HIS214 4.8 21.3 1.0 CB A:GLU210 4.9 22.9 1.0 CG2 A:THR177 4.9 22.2 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of MOEO5 Soaked with Fspp Overnight


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 MOEO5 Soaked with Fspp Overnight within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl751 b:12.3 occ:1.00 O B:HOH418 3.4 21.7 1.0 CG2 B:VAL189 4.2 15.3 1.0 CG2 A:VAL189 4.2 12.7 1.0 CE1 A:TYR186 4.4 16.4 1.0 CD1 A:TYR186 4.4 15.9 1.0 NE A:ARG185 4.5 26.6 1.0 CB B:HIS188 4.5 20.0 1.0 CA B:VAL189 4.6 12.6 1.0 N B:VAL189 4.6 13.2 1.0 CE1 B:PHE193 4.6 12.7 1.0 CB A:ARG185 4.6 17.2 1.0 C B:HIS188 4.7 14.5 1.0 O B:HIS188 4.7 13.0 1.0 O A:HOH416 4.7 23.7 1.0 CB B:ALA192 4.9 16.6 1.0 CD A:ARG185 4.9 21.8 1.0 O A:ARG185 5.0 11.8 1.0

F.Ren, T.-P.Ko, X.Feng, C.-H.Huang, H.-C.Chan, Y.Hu, K.Wang, Y.Ma, P.-H.Liang, A.H.-J.Wang, E.Oldfield, R.-T.Guo. Insights Into the Mechanism of the Antibiotic-Synthesizing Enzyme MOEO5 From Crystal Structures of Different Complexes Angew.Chem.Int.Ed.Engl. V. 51 4157 2012.
ISSN: ISSN 1433-7851
PubMed: 22431288
DOI: 10.1002/ANIE.201108002