Manganese in PDB 4uwq: Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus

The structure of Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus, PDB code: 4uwq was solved by D.B.Grabarczyk, P.E.Chappell, S.Johnson, L.S.Stelzl, S.M.Lea, B.C.Berks, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	59.81 / 3.28
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	70.220, 115.950, 120.940, 86.51, 83.21, 89.77
R / Rfree (%)	26.93 / 27.47

The binding sites of Manganese atom in the Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus (pdb code 4uwq). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 8 binding sites of Manganese where determined in the Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus, PDB code: 4uwq:
Jump to Manganese binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Manganese binding site 1 out of 8 in the Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn580 b:50.9 occ:1.00 O B:GLY152 2.1 77.5 1.0 OD2 A:ASP47 2.2 52.2 1.0 OD2 A:ASP143 2.3 62.6 1.0 NE2 A:HIS299 2.4 50.2 1.0 NE2 A:HIS49 2.7 44.8 1.0 C B:GLY152 2.9 76.8 1.0 OXT B:GLY152 3.0 97.1 1.0 MN A:MN581 3.2 51.4 1.0 CG A:ASP47 3.3 46.9 1.0 CD2 A:HIS299 3.3 50.4 1.0 CE1 A:HIS49 3.4 44.5 1.0 CG A:ASP143 3.4 56.5 1.0 CE1 A:HIS299 3.5 49.8 1.0 CB A:ASP143 3.8 47.0 1.0 CD2 A:HIS49 3.9 45.1 1.0 O A:HIS297 4.0 49.9 1.0 CB A:ASP47 4.0 38.5 1.0 OD1 A:ASP47 4.3 47.2 1.0 CA B:GLY152 4.3 67.5 1.0 CA A:HIS297 4.4 47.1 1.0 NE2 A:HIS274 4.4 54.1 1.0 OD1 A:ASP143 4.5 56.9 1.0 CG A:HIS299 4.5 48.7 1.0 CE1 A:HIS274 4.5 53.8 1.0 ND1 A:HIS299 4.6 50.4 1.0 C A:HIS297 4.6 50.3 1.0 ND1 A:HIS49 4.6 45.1 1.0 ND1 A:HIS297 4.7 53.1 1.0 CD1 A:TRP417 4.7 52.4 1.0 CG A:HIS49 4.9 43.4 1.0 ND1 A:HIS174 4.9 65.0 1.0 CA A:ASP47 5.0 36.8 1.0

Manganese binding site 2 out of 8 in the Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn581 b:51.4 occ:1.00 ND1 A:HIS174 2.2 65.0 1.0 ND1 A:HIS297 2.3 53.1 1.0 NE2 A:HIS274 2.4 54.1 1.0 OXT B:GLY152 2.4 97.1 1.0 OD2 A:ASP143 2.5 62.6 1.0 CE1 A:HIS174 2.9 64.4 1.0 MN A:MN580 3.2 50.9 1.0 CE1 A:HIS297 3.2 52.6 1.0 CG A:HIS297 3.3 51.4 1.0 CD2 A:HIS274 3.3 54.4 1.0 C B:GLY152 3.4 76.8 1.0 CG A:ASP143 3.4 56.5 1.0 CE1 A:HIS274 3.4 53.8 1.0 CG A:HIS174 3.4 63.3 1.0 CB A:HIS297 3.5 48.0 1.0 O B:GLY152 3.7 77.5 1.0 CA A:HIS297 3.7 47.1 1.0 OD1 A:ASP143 3.7 56.9 1.0 OD2 A:ASP47 3.9 52.2 1.0 CB A:HIS174 4.0 60.0 1.0 NE2 A:HIS174 4.1 64.8 1.0 O A:HIS297 4.3 49.9 1.0 CD2 A:HIS174 4.4 65.0 1.0 NE2 A:HIS297 4.4 52.9 1.0 CD2 A:HIS297 4.4 53.1 1.0 CG A:HIS274 4.4 52.7 1.0 C A:HIS297 4.5 50.3 1.0 ND1 A:HIS274 4.5 54.5 1.0 CB A:ASP143 4.6 47.0 1.0 CA B:GLY152 4.7 67.5 1.0 N A:HIS297 4.7 47.5 1.0 SG A:CYS175 4.8 67.9 1.0 N B:GLY152 4.9 65.2 1.0 CG A:ASP47 5.0 46.9 1.0

Manganese binding site 3 out of 8 in the Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus within 5.0Å range: probe atom residue distance (Å) B Occ D:Mn580 b:60.9 occ:1.00 OD2 D:ASP47 1.8 89.6 1.0 OD2 D:ASP143 2.1 84.0 1.0 O E:GLY152 2.4 0.0 1.0 NE2 D:HIS299 2.6 95.6 1.0 NE2 D:HIS49 2.9 77.4 1.0 OXT E:GLY152 3.0 0.4 1.0 MN D:MN581 3.0 63.7 1.0 CG D:ASP47 3.0 83.9 1.0 C E:GLY152 3.0 98.8 1.0 CG D:ASP143 3.2 78.1 1.0 CD2 D:HIS299 3.4 95.9 1.0 CE1 D:HIS49 3.5 77.0 1.0 CB D:ASP143 3.6 68.4 1.0 CE1 D:HIS299 3.7 95.3 1.0 CB D:ASP47 3.8 74.3 1.0 O D:HIS297 3.9 94.0 1.0 OD1 D:ASP47 4.0 84.4 1.0 NE2 D:HIS274 4.0 98.7 1.0 CD2 D:HIS49 4.0 77.6 1.0 CA D:HIS297 4.1 91.0 1.0 CE1 D:HIS274 4.1 98.4 1.0 OD1 D:ASP143 4.3 78.5 1.0 C D:HIS297 4.4 94.4 1.0 CA E:GLY152 4.5 88.0 1.0 ND1 D:HIS297 4.6 96.9 1.0 CG D:HIS299 4.6 94.2 1.0 N D:HIS297 4.8 91.3 1.0 CA D:ASP47 4.8 72.5 1.0 ND1 D:HIS299 4.8 95.9 1.0 ND1 D:HIS174 4.8 88.0 1.0 ND1 D:HIS49 4.8 77.6 1.0

Manganese binding site 4 out of 8 in the Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus within 5.0Å range: probe atom residue distance (Å) B Occ D:Mn581 b:63.7 occ:1.00 ND1 D:HIS174 2.1 88.0 1.0 OXT E:GLY152 2.2 0.4 1.0 ND1 D:HIS297 2.4 96.9 1.0 OD2 D:ASP143 2.4 84.0 1.0 NE2 D:HIS274 2.5 98.7 1.0 CE1 D:HIS174 2.8 87.3 1.0 MN D:MN580 3.0 60.9 1.0 C E:GLY152 3.1 98.8 1.0 CG D:ASP143 3.3 78.1 1.0 CE1 D:HIS297 3.3 96.3 1.0 CG D:HIS174 3.4 86.2 1.0 CD2 D:HIS274 3.4 99.0 1.0 CG D:HIS297 3.4 95.1 1.0 CE1 D:HIS274 3.5 98.4 1.0 O E:GLY152 3.6 0.0 1.0 OD1 D:ASP143 3.6 78.5 1.0 CB D:HIS297 3.7 91.8 1.0 CA D:HIS297 3.8 91.0 1.0 OD2 D:ASP47 3.9 89.6 1.0 CB D:HIS174 4.0 82.8 1.0 NE2 D:HIS174 4.0 87.7 1.0 CD2 D:HIS174 4.3 87.9 1.0 O D:HIS297 4.4 94.0 1.0 CA E:GLY152 4.4 88.0 1.0 NE2 D:HIS297 4.5 96.6 1.0 CD2 D:HIS297 4.5 96.8 1.0 CB D:ASP143 4.5 68.4 1.0 CG D:HIS274 4.5 97.3 1.0 N E:GLY152 4.6 85.6 1.0 ND1 D:HIS274 4.6 99.0 1.0 SG D:CYS175 4.6 88.9 1.0 C D:HIS297 4.6 94.4 1.0 N D:HIS297 4.8 91.3 1.0

Manganese binding site 5 out of 8 in the Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 5 of Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus within 5.0Å range: probe atom residue distance (Å) B Occ G:Mn580 b:63.6 occ:1.00 O H:GLY152 2.1 95.9 1.0 OD2 G:ASP47 2.1 66.5 1.0 OD2 G:ASP143 2.2 74.0 1.0 NE2 G:HIS299 2.5 60.0 1.0 NE2 G:HIS49 2.7 58.0 1.0 C H:GLY152 2.9 94.5 1.0 OXT H:GLY152 2.9 0.6 1.0 MN G:MN581 3.0 60.0 1.0 CG G:ASP143 3.3 68.3 1.0 CG G:ASP47 3.3 60.7 1.0 CE1 G:HIS49 3.3 57.6 1.0 CD2 G:HIS299 3.4 60.3 1.0 CE1 G:HIS299 3.6 59.7 1.0 CB G:ASP143 3.7 58.5 1.0 CD2 G:HIS49 3.9 58.2 1.0 CB G:ASP47 4.0 51.0 1.0 O G:HIS297 4.0 58.2 1.0 OD1 G:ASP47 4.3 61.1 1.0 NE2 G:HIS274 4.3 65.2 1.0 CA H:GLY152 4.3 84.2 1.0 CA G:HIS297 4.4 55.1 1.0 OD1 G:ASP143 4.4 68.8 1.0 CE1 G:HIS274 4.4 64.8 1.0 ND1 G:HIS49 4.6 58.2 1.0 CG G:HIS299 4.6 58.5 1.0 C G:HIS297 4.6 58.6 1.0 ND1 G:HIS299 4.7 60.3 1.0 ND1 G:HIS297 4.7 61.0 1.0 CD1 G:TRP417 4.8 83.8 1.0 ND1 G:HIS174 4.8 81.1 1.0 CG G:HIS49 4.9 56.5 1.0 CA G:ASP47 5.0 49.2 1.0

Manganese binding site 6 out of 8 in the Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 6 of Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus within 5.0Å range: probe atom residue distance (Å) B Occ G:Mn581 b:60.0 occ:1.00 NE2 G:HIS274 2.3 65.2 1.0 ND1 G:HIS174 2.3 81.1 1.0 OD2 G:ASP143 2.3 74.0 1.0 ND1 G:HIS297 2.5 61.0 1.0 OXT H:GLY152 2.5 0.6 1.0 CE1 G:HIS174 3.0 80.5 1.0 MN G:MN580 3.0 63.6 1.0 CG G:ASP143 3.2 68.3 1.0 CD2 G:HIS274 3.2 65.4 1.0 CE1 G:HIS274 3.3 64.8 1.0 C H:GLY152 3.4 94.5 1.0 CG G:HIS297 3.4 59.3 1.0 CG G:HIS174 3.4 79.4 1.0 CE1 G:HIS297 3.5 60.4 1.0 OD1 G:ASP143 3.5 68.8 1.0 CB G:HIS297 3.6 55.9 1.0 O H:GLY152 3.7 95.9 1.0 CA G:HIS297 3.7 55.1 1.0 OD2 G:ASP47 3.7 66.5 1.0 CB G:HIS174 4.0 76.0 1.0 NE2 G:HIS174 4.2 80.8 1.0 CG G:HIS274 4.3 63.7 1.0 ND1 G:HIS274 4.4 65.5 1.0 O G:HIS297 4.4 58.2 1.0 CB G:ASP143 4.4 58.5 1.0 CD2 G:HIS174 4.4 81.1 1.0 C G:HIS297 4.6 58.6 1.0 CD2 G:HIS297 4.6 61.0 1.0 NE2 G:HIS297 4.6 60.8 1.0 N G:HIS297 4.6 55.3 1.0 CA H:GLY152 4.7 84.2 1.0 SG G:CYS175 4.8 84.5 1.0 CG G:ASP47 4.8 60.7 1.0 N H:GLY152 4.9 81.9 1.0

Manganese binding site 7 out of 8 in the Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 7 of Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus within 5.0Å range: probe atom residue distance (Å) B Occ J:Mn580 b:46.9 occ:1.00 OD2 J:ASP47 1.9 68.4 1.0 O K:GLY152 2.2 81.9 1.0 OD2 J:ASP143 2.3 68.5 1.0 NE2 J:HIS299 2.4 69.7 1.0 NE2 J:HIS49 2.8 54.5 1.0 OXT K:GLY152 2.9 0.1 1.0 MN J:MN581 2.9 45.5 1.0 C K:GLY152 2.9 80.6 1.0 CG J:ASP47 3.1 62.6 1.0 CD2 J:HIS299 3.3 70.0 1.0 CG J:ASP143 3.3 62.6 1.0 CE1 J:HIS49 3.5 54.1 1.0 CE1 J:HIS299 3.5 69.4 1.0 CB J:ASP143 3.7 52.9 1.0 CB J:ASP47 3.8 53.0 1.0 O J:HIS297 3.9 68.8 1.0 CD2 J:HIS49 4.0 54.8 1.0 OD1 J:ASP47 4.1 62.9 1.0 CA J:HIS297 4.2 66.3 1.0 NE2 J:HIS274 4.2 77.6 1.0 CE1 J:HIS274 4.3 77.3 1.0 CA K:GLY152 4.4 69.7 1.0 OD1 J:ASP143 4.4 63.1 1.0 C J:HIS297 4.5 69.3 1.0 CG J:HIS299 4.5 68.3 1.0 ND1 J:HIS299 4.6 70.0 1.0 ND1 J:HIS297 4.6 72.1 1.0 ND1 J:HIS49 4.8 54.8 1.0 CA J:ASP47 4.8 51.2 1.0 N J:HIS297 4.9 66.8 1.0 ND1 J:HIS174 4.9 68.9 1.0 CD1 J:TRP417 5.0 50.3 1.0 CG J:HIS49 5.0 53.1 1.0

Manganese binding site 8 out of 8 in the Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 8 of Crystal Structure of the Disulfide-Linked Complex of the Thiosulfodyrolase Soxb with the Carrier-Protein Soxyz From Thermus Thermophilus within 5.0Å range: probe atom residue distance (Å) B Occ J:Mn581 b:45.5 occ:1.00 OXT K:GLY152 2.1 0.1 1.0 OD2 J:ASP143 2.2 68.5 1.0 ND1 J:HIS174 2.3 68.9 1.0 NE2 J:HIS274 2.4 77.6 1.0 ND1 J:HIS297 2.5 72.1 1.0 MN J:MN580 2.9 46.9 1.0 CE1 J:HIS174 3.0 68.3 1.0 C K:GLY152 3.1 80.6 1.0 CG J:ASP143 3.1 62.6 1.0 CD2 J:HIS274 3.4 77.9 1.0 CE1 J:HIS274 3.4 77.3 1.0 O K:GLY152 3.5 81.9 1.0 CG J:HIS297 3.5 70.3 1.0 CE1 J:HIS297 3.5 71.5 1.0 CG J:HIS174 3.5 67.2 1.0 OD1 J:ASP143 3.5 63.1 1.0 OD2 J:ASP47 3.7 68.4 1.0 CB J:HIS297 3.7 67.0 1.0 CA J:HIS297 3.7 66.3 1.0 CB J:HIS174 4.1 63.9 1.0 NE2 J:HIS174 4.2 68.6 1.0 O J:HIS297 4.3 68.8 1.0 CB J:ASP143 4.3 52.9 1.0 CA K:GLY152 4.4 69.7 1.0 CG J:HIS274 4.5 76.2 1.0 ND1 J:HIS274 4.5 78.0 1.0 CD2 J:HIS174 4.5 68.9 1.0 C J:HIS297 4.5 69.3 1.0 NE2 J:HIS297 4.6 71.8 1.0 N K:GLY152 4.6 67.2 1.0 CD2 J:HIS297 4.6 72.0 1.0 SG J:CYS175 4.7 70.2 1.0 N J:HIS297 4.7 66.8 1.0 CG J:ASP47 4.8 62.6 1.0

D.B.Grabarczyk, P.E.Chappell, S.Johnson, L.S.Stelzl, S.M.Lea, B.C.Berks. Structural Basis For Specificity and Promiscuity in A Carrier Protein/Enzyme System From the Sulfur Cycle Proc.Natl.Acad.Sci.Usa V. 112 E7166 2015.
ISSN: ISSN 0027-8424
PubMed: 26655737
DOI: 10.1073/PNAS.1506386112