Nickel in PDB 7q34: Crystal Structure of the Multidrug Binding Transcriptional Regulator Lmrr in Complex Squaraine Dye

The structure of Crystal Structure of the Multidrug Binding Transcriptional Regulator Lmrr in Complex Squaraine Dye, PDB code: 7q34 was solved by M.Liutkus, S.H.Mejias, C.Barolo, A.L.Cortajarena, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.51 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.658, 68.019, 200.858, 90, 90, 90
R / Rfree (%)	24.1 / 31.7

The binding sites of Nickel atom in the Crystal Structure of the Multidrug Binding Transcriptional Regulator Lmrr in Complex Squaraine Dye (pdb code 7q34). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 4 binding sites of Nickel where determined in the Crystal Structure of the Multidrug Binding Transcriptional Regulator Lmrr in Complex Squaraine Dye, PDB code: 7q34:
Jump to Nickel binding site number: 1; 2; 3; 4;

Nickel binding site 1 out of 4 in the Crystal Structure of the Multidrug Binding Transcriptional Regulator Lmrr in Complex Squaraine Dye


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Crystal Structure of the Multidrug Binding Transcriptional Regulator Lmrr in Complex Squaraine Dye within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni201 b:91.5 occ:1.00 NI A:NI202 1.7 83.5 1.0 NE2 A:HIS86 1.8 58.0 1.0 CE1 A:HIS86 2.7 44.0 1.0 CD2 A:HIS86 3.0 51.0 1.0 ND1 A:HIS86 3.8 47.4 1.0 CG A:HIS86 4.0 46.6 1.0 O A:LEU81 4.4 72.8 1.0 CB A:LEU81 4.8 49.7 1.0

Nickel binding site 2 out of 4 in the Crystal Structure of the Multidrug Binding Transcriptional Regulator Lmrr in Complex Squaraine Dye


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of Crystal Structure of the Multidrug Binding Transcriptional Regulator Lmrr in Complex Squaraine Dye within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni202 b:83.5 occ:1.00 NI A:NI201 1.7 91.5 1.0 NE2 A:HIS86 2.7 58.0 1.0 CD2 A:HIS86 3.4 51.0 1.0 O A:LEU81 3.7 72.8 1.0 CE1 A:HIS86 4.0 44.0 1.0 NH2 A:ARG80 4.2 68.9 1.0 C A:LEU81 4.6 51.1 1.0 CG A:HIS86 4.7 46.6 1.0 NE A:ARG80 4.9 60.0 1.0 ND1 A:HIS86 4.9 47.4 1.0

Nickel binding site 3 out of 4 in the Crystal Structure of the Multidrug Binding Transcriptional Regulator Lmrr in Complex Squaraine Dye


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 3 of Crystal Structure of the Multidrug Binding Transcriptional Regulator Lmrr in Complex Squaraine Dye within 5.0Å range: probe atom residue distance (Å) B Occ B:Ni201 b:89.9 occ:1.00 NE2 B:HIS86 2.9 92.0 1.0 NI B:NI202 2.9 92.9 1.0 CE1 B:HIS86 3.1 101.9 1.0 CD2 B:HIS86 4.0 91.2 1.0 ND1 B:HIS86 4.3 99.6 1.0 CG B:HIS86 4.8 91.2 1.0 O B:LEU81 4.8 77.3 1.0 CB B:LEU81 4.8 90.5 1.0 O B:LYS22 4.9 131.3 1.0

Nickel binding site 4 out of 4 in the Crystal Structure of the Multidrug Binding Transcriptional Regulator Lmrr in Complex Squaraine Dye


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 4 of Crystal Structure of the Multidrug Binding Transcriptional Regulator Lmrr in Complex Squaraine Dye within 5.0Å range: probe atom residue distance (Å) B Occ B:Ni202 b:92.9 occ:1.00 O B:LEU81 2.1 77.3 1.0 NI B:NI201 2.9 89.9 1.0 C B:LEU81 3.1 103.0 1.0 NE2 B:HIS86 3.2 92.0 1.0 CB B:LEU81 3.6 90.5 1.0 CA B:LEU81 3.7 94.3 1.0 N B:LEU81 3.7 99.2 1.0 CD2 B:HIS86 3.7 91.2 1.0 NH2 B:ARG80 4.1 102.1 1.0 N B:THR82 4.3 98.4 1.0 CE1 B:HIS86 4.4 101.9 1.0 C B:ARG80 4.7 98.8 1.0 CZ B:ARG80 4.7 102.8 1.0 CA B:THR82 4.8 87.5 1.0 NE B:ARG80 4.8 103.0 1.0 CB B:ARG80 4.9 107.4 1.0

S.Ferrara, S.H.Mejias, M.Liutkus, G.Renno, F.Stella, I.Kociolek, J.P.Fuenzalida-Werner, C.Barolo, P.B.Coto, A.L.Cortajarena, R.D.Costa. Designing Artificial Fluorescent Proteins: Squaraine-Lmrr Biophosphors For High Performance Deep-Red Biohybrid Light-Emitting Diodes Adv Funct Mater V. 32 11381 2022.
ISSN: ESSN 1616-3028
DOI: 10.1002/ADFM.202111381