Barium in PDB 3wjc: Crystal Structure of Mutant Nitrobindin M75L/H76L/Q96C/M148L/H158L Covalently Linked with [Rh(Cp-Mal)(Cod)] (NB4-Rh) From Arabidopsis Thaliana

The structure of Crystal Structure of Mutant Nitrobindin M75L/H76L/Q96C/M148L/H158L Covalently Linked with [Rh(Cp-Mal)(Cod)] (NB4-Rh) From Arabidopsis Thaliana, PDB code: 3wjc was solved by E.Mizohata, K.Fukumoto, A.Onoda, M.Bocola, M.Arlt, T.Inoue, U.Schwaneberg, T.Hayashi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.00
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	67.888, 67.888, 129.895, 90.00, 90.00, 90.00
R / Rfree (%)	23.9 / 29.5

The structure of Crystal Structure of Mutant Nitrobindin M75L/H76L/Q96C/M148L/H158L Covalently Linked with [Rh(Cp-Mal)(Cod)] (NB4-Rh) From Arabidopsis Thaliana also contains other interesting chemical elements:

Rhodium

(Rh)

2 atoms

The binding sites of Barium atom in the Crystal Structure of Mutant Nitrobindin M75L/H76L/Q96C/M148L/H158L Covalently Linked with [Rh(Cp-Mal)(Cod)] (NB4-Rh) From Arabidopsis Thaliana (pdb code 3wjc). This binding sites where shown within 5.0 Angstroms radius around Barium atom.
In total 4 binding sites of Barium where determined in the Crystal Structure of Mutant Nitrobindin M75L/H76L/Q96C/M148L/H158L Covalently Linked with [Rh(Cp-Mal)(Cod)] (NB4-Rh) From Arabidopsis Thaliana, PDB code: 3wjc:
Jump to Barium binding site number: 1; 2; 3; 4;

Barium binding site 1 out of 4 in the Crystal Structure of Mutant Nitrobindin M75L/H76L/Q96C/M148L/H158L Covalently Linked with [Rh(Cp-Mal)(Cod)] (NB4-Rh) From Arabidopsis Thaliana


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 1 of Crystal Structure of Mutant Nitrobindin M75L/H76L/Q96C/M148L/H158L Covalently Linked with [Rh(Cp-Mal)(Cod)] (NB4-Rh) From Arabidopsis Thaliana within 5.0Å range: probe atom residue distance (Å) B Occ A:Ba202 b:71.2 occ:0.50 O A:HOH315 2.6 26.3 1.0 O A:HOH314 2.7 34.3 1.0 O A:HOH329 2.7 31.2 1.0 O A:PRO86 3.1 38.6 1.0 O A:HOH341 3.2 32.1 1.0 O A:HOH388 3.6 28.4 1.0 C A:PRO86 4.3 43.1 1.0 O A:ASP87 4.7 46.2 1.0 CA A:ASP87 4.9 44.4 1.0 O A:HOH391 4.9 25.9 1.0 C A:ASP87 4.9 44.9 1.0

Barium binding site 2 out of 4 in the Crystal Structure of Mutant Nitrobindin M75L/H76L/Q96C/M148L/H158L Covalently Linked with [Rh(Cp-Mal)(Cod)] (NB4-Rh) From Arabidopsis Thaliana


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 2 of Crystal Structure of Mutant Nitrobindin M75L/H76L/Q96C/M148L/H158L Covalently Linked with [Rh(Cp-Mal)(Cod)] (NB4-Rh) From Arabidopsis Thaliana within 5.0Å range: probe atom residue distance (Å) B Occ A:Ba203 b:60.9 occ:1.00 O A:GLU112 2.7 40.9 1.0 O A:LEU137 2.8 44.5 1.0 O A:HOH364 3.1 49.6 1.0 OE2 A:GLU136 3.4 35.5 1.0 C A:GLU112 3.6 38.8 1.0 CG A:GLU136 3.7 34.1 1.0 CD A:GLU136 3.9 38.4 1.0 C A:LEU137 3.9 40.3 1.0 CA A:GLU112 4.2 42.5 1.0 CB A:GLN113 4.3 40.3 1.0 N A:GLN113 4.5 39.3 1.0 N A:LEU137 4.5 38.7 1.0 O A:HOH379 4.6 23.8 1.0 CG A:GLU112 4.7 42.1 1.0 CA A:LEU137 4.7 39.2 1.0 CA A:GLN113 4.8 37.1 1.0 N A:VAL138 4.8 42.1 1.0 CA A:VAL138 4.8 44.7 1.0 CG A:GLN113 4.9 35.2 1.0 O A:ASP111 5.0 38.9 1.0

Barium binding site 3 out of 4 in the Crystal Structure of Mutant Nitrobindin M75L/H76L/Q96C/M148L/H158L Covalently Linked with [Rh(Cp-Mal)(Cod)] (NB4-Rh) From Arabidopsis Thaliana


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 3 of Crystal Structure of Mutant Nitrobindin M75L/H76L/Q96C/M148L/H158L Covalently Linked with [Rh(Cp-Mal)(Cod)] (NB4-Rh) From Arabidopsis Thaliana within 5.0Å range: probe atom residue distance (Å) B Occ B:Ba202 b:69.8 occ:0.50 O B:HOH363 2.0 25.5 1.0 O B:HOH314 2.7 22.5 1.0 O B:HOH329 3.6 26.9 1.0 O B:HOH373 3.7 17.5 1.0 O B:HOH313 3.7 29.1 1.0 O B:PRO86 3.7 41.6 1.0 C B:PRO86 4.9 44.0 1.0

Barium binding site 4 out of 4 in the Crystal Structure of Mutant Nitrobindin M75L/H76L/Q96C/M148L/H158L Covalently Linked with [Rh(Cp-Mal)(Cod)] (NB4-Rh) From Arabidopsis Thaliana


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 4 of Crystal Structure of Mutant Nitrobindin M75L/H76L/Q96C/M148L/H158L Covalently Linked with [Rh(Cp-Mal)(Cod)] (NB4-Rh) From Arabidopsis Thaliana within 5.0Å range: probe atom residue distance (Å) B Occ B:Ba203 b:43.4 occ:1.00 O B:HOH376 2.2 22.7 1.0 O B:HOH323 2.2 18.9 1.0 OE2 B:GLU136 2.6 31.9 1.0 O B:GLU112 2.9 43.0 1.0 O B:LEU137 3.0 41.3 1.0 CD B:GLU136 3.3 38.8 1.0 C B:GLU112 3.8 40.0 1.0 C B:LEU137 4.0 41.1 1.0 CG B:GLU136 4.0 33.9 1.0 CA B:GLU112 4.0 42.6 1.0 OE1 B:GLU136 4.2 37.6 1.0 CB B:GLU112 4.3 41.7 1.0 CA B:VAL138 4.4 44.5 1.0 N B:VAL138 4.5 41.8 1.0 CB B:VAL138 4.5 45.6 1.0 O B:HOH354 4.6 19.6 1.0 CG1 B:VAL138 4.8 43.0 1.0 N B:GLN113 5.0 39.4 1.0

K.Fukumoto, A.Onoda, E.Mizohata, M.Bocola, T.Inoue, U.Schwaneberg, T.Hayashi. A Rhodium Complex-Linked Hybrid Biocatalyst: Stereo-Controlled Phenylacetylene Polymerization Within An Engineered Protein Cavity Chemcatchem 2014.
ISSN: ESSN 1867-3899
DOI: 10.1002/CCTC.201301055