Iron in PDB 6ono: Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group

The structure of Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group, PDB code: 6ono was solved by T.Wan, S.R.Li, D.G.Beltran, A.Schacht, D.C.Becker, L.M.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.79 / 1.85
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	37.445, 114.080, 144.713, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 23.7

The binding sites of Iron atom in the Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group (pdb code 6ono). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group, PDB code: 6ono:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in the Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe101 b:25.4 occ:1.00 FE1 A:SF4101 0.0 25.4 1.0 S3 A:SF4101 2.3 25.1 1.0 S4 A:SF4101 2.3 22.9 1.0 S2 A:SF4101 2.3 25.4 1.0 SG A:CYS9 2.3 26.2 1.0 FE4 A:SF4101 2.7 27.1 1.0 FE2 A:SF4101 2.7 21.5 1.0 FE3 A:SF4101 2.7 23.8 1.0 CB A:CYS9 3.2 23.4 1.0 S1 A:SF4101 3.8 26.5 1.0 N A:CYS9 4.0 31.6 1.0 CA A:CYS9 4.2 28.3 1.0 CE1 B:HIS516 4.3 26.1 1.0 CB A:ALA7 4.5 31.3 1.0 CB B:PRO517 4.5 30.6 1.0 CG B:PRO517 4.5 29.1 1.0 CE2 A:PHE17 4.6 20.6 1.0 SG A:CYS40 4.6 34.9 1.0 CZ A:PHE17 4.7 21.8 1.0 SG A:CYS46 4.7 21.7 1.0 SG A:CYS37 4.9 20.3 1.0 N A:VAL8 4.9 33.5 1.0 CA A:ALA7 5.0 36.9 1.0 NE2 B:HIS516 5.0 25.8 1.0

Iron binding site 2 out of 8 in the Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe101 b:21.5 occ:1.00 FE2 A:SF4101 0.0 21.5 1.0 S3 A:SF4101 2.3 25.1 1.0 S1 A:SF4101 2.3 26.5 1.0 SG A:CYS37 2.3 20.3 1.0 S4 A:SF4101 2.3 22.9 1.0 FE1 A:SF4101 2.7 25.4 1.0 FE3 A:SF4101 2.7 23.8 1.0 FE4 A:SF4101 2.7 27.1 1.0 CB A:CYS37 3.3 21.3 1.0 CA A:CYS37 3.5 24.0 1.0 S2 A:SF4101 3.9 25.4 1.0 N A:CYS37 4.1 23.5 1.0 N A:GLY61 4.1 19.4 1.0 CE2 A:PHE17 4.1 20.6 1.0 N A:GLY62 4.6 16.9 1.0 CA A:GLY61 4.6 20.2 1.0 SG A:CYS46 4.7 21.7 1.0 CB A:CYS40 4.7 29.8 1.0 SG A:CYS40 4.7 34.9 1.0 CD2 A:PHE17 4.8 18.4 1.0 C A:CYS37 4.8 28.2 1.0 CZ A:PHE17 4.8 21.8 1.0 C A:VAL36 4.9 23.5 1.0 SG A:CYS9 4.9 26.2 1.0 C A:TRP60 5.0 18.2 1.0

Iron binding site 3 out of 8 in the Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe101 b:23.8 occ:1.00 FE3 A:SF4101 0.0 23.8 1.0 SG A:CYS46 2.2 21.7 1.0 S2 A:SF4101 2.3 25.4 1.0 S1 A:SF4101 2.3 26.5 1.0 S4 A:SF4101 2.3 22.9 1.0 FE4 A:SF4101 2.7 27.1 1.0 FE1 A:SF4101 2.7 25.4 1.0 FE2 A:SF4101 2.7 21.5 1.0 CB A:CYS46 2.9 23.8 1.0 N A:GLY61 3.7 19.4 1.0 S3 A:SF4101 3.9 25.1 1.0 CA A:GLY61 4.2 20.2 1.0 CG B:PRO517 4.3 29.1 1.0 CA A:CYS46 4.4 24.9 1.0 SG A:CYS37 4.7 20.3 1.0 CZ3 A:TRP3 4.7 28.0 1.0 C A:TRP60 4.7 18.2 1.0 SG A:CYS40 4.8 34.9 1.0 CA A:TRP60 4.8 15.8 1.0 SG A:CYS9 4.8 26.2 1.0 CB B:PRO517 4.9 30.6 1.0 CD B:PRO517 5.0 27.2 1.0

Iron binding site 4 out of 8 in the Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe101 b:27.1 occ:1.00 FE4 A:SF4101 0.0 27.1 1.0 SG A:CYS40 2.2 34.9 1.0 S2 A:SF4101 2.3 25.4 1.0 S1 A:SF4101 2.3 26.5 1.0 S3 A:SF4101 2.3 25.1 1.0 FE1 A:SF4101 2.7 25.4 1.0 FE3 A:SF4101 2.7 23.8 1.0 FE2 A:SF4101 2.7 21.5 1.0 CB A:CYS40 3.1 29.8 1.0 S4 A:SF4101 3.9 22.9 1.0 CG2 A:VAL42 4.5 32.3 1.0 CA A:CYS40 4.5 34.4 1.0 CA A:CYS37 4.6 24.0 1.0 N A:VAL8 4.6 33.5 1.0 CB A:CYS46 4.7 23.8 1.0 SG A:CYS9 4.7 26.2 1.0 CA A:ALA7 4.7 36.9 1.0 SG A:CYS37 4.8 20.3 1.0 OG1 A:THR43 4.8 39.4 1.0 CG2 A:VAL8 4.8 32.0 1.0 SG A:CYS46 4.8 21.7 1.0 CA A:THR43 4.9 30.8 1.0 CB A:ALA7 4.9 31.3 1.0 N A:THR43 4.9 36.3 1.0 C A:VAL42 4.9 30.0 1.0 CB A:CYS37 5.0 21.3 1.0

Iron binding site 5 out of 8 in the Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe101 b:19.1 occ:1.00 FE1 C:SF4101 0.0 19.1 1.0 S4 C:SF4101 2.3 19.3 1.0 S3 C:SF4101 2.3 18.2 1.0 S2 C:SF4101 2.3 20.1 1.0 SG C:CYS9 2.3 23.1 1.0 FE2 C:SF4101 2.7 17.6 1.0 FE3 C:SF4101 2.7 18.7 1.0 FE4 C:SF4101 2.7 20.9 1.0 CB C:CYS9 3.2 21.7 1.0 S1 C:SF4101 3.8 17.4 1.0 N C:CYS9 4.0 26.9 1.0 CG D:PRO517 4.0 23.0 1.0 CE1 D:HIS516 4.2 21.3 1.0 CA C:CYS9 4.2 28.7 1.0 CB C:ALA7 4.4 27.4 1.0 CB D:PRO517 4.6 24.1 1.0 CE2 C:PHE17 4.6 18.4 1.0 SG C:CYS40 4.6 23.3 1.0 SG C:CYS46 4.7 18.5 1.0 CZ C:PHE17 4.8 19.8 1.0 SG C:CYS37 4.8 17.1 1.0 N C:VAL8 4.9 27.5 1.0 NE2 D:HIS516 4.9 20.7 1.0 CA C:ALA7 4.9 31.5 1.0

Iron binding site 6 out of 8 in the Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe101 b:17.6 occ:1.00 FE2 C:SF4101 0.0 17.6 1.0 S4 C:SF4101 2.2 19.3 1.0 S3 C:SF4101 2.3 18.2 1.0 SG C:CYS37 2.3 17.1 1.0 S1 C:SF4101 2.3 17.4 1.0 FE1 C:SF4101 2.7 19.1 1.0 FE3 C:SF4101 2.7 18.7 1.0 FE4 C:SF4101 2.7 20.9 1.0 CB C:CYS37 3.3 18.2 1.0 CA C:CYS37 3.6 19.5 1.0 S2 C:SF4101 3.9 20.1 1.0 N C:GLY61 4.2 16.5 1.0 CE2 C:PHE17 4.2 18.4 1.0 N C:CYS37 4.3 19.7 1.0 N C:GLY62 4.5 18.2 1.0 CA C:GLY61 4.7 17.2 1.0 CB C:CYS40 4.8 23.0 1.0 SG C:CYS46 4.8 18.5 1.0 SG C:CYS40 4.8 23.3 1.0 SG C:CYS9 4.8 23.1 1.0 CD2 C:PHE17 4.8 17.6 1.0 C C:CYS37 4.9 21.3 1.0 CZ C:PHE17 4.9 19.8 1.0

Iron binding site 7 out of 8 in the Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe101 b:18.7 occ:1.00 FE3 C:SF4101 0.0 18.7 1.0 S2 C:SF4101 2.3 20.1 1.0 S4 C:SF4101 2.3 19.3 1.0 S1 C:SF4101 2.3 17.4 1.0 SG C:CYS46 2.3 18.5 1.0 FE1 C:SF4101 2.7 19.1 1.0 FE2 C:SF4101 2.7 17.6 1.0 FE4 C:SF4101 2.7 20.9 1.0 CB C:CYS46 3.0 20.0 1.0 N C:GLY61 3.6 16.5 1.0 S3 C:SF4101 3.9 18.2 1.0 CG D:PRO517 4.0 23.0 1.0 CA C:GLY61 4.2 17.2 1.0 CA C:CYS46 4.5 21.0 1.0 C C:TRP60 4.7 15.9 1.0 SG C:CYS37 4.7 17.1 1.0 CA C:TRP60 4.7 15.5 1.0 SG C:CYS9 4.7 23.1 1.0 CZ3 C:TRP3 4.8 23.9 1.0 SG C:CYS40 4.9 23.3 1.0 CB D:PRO517 5.0 24.1 1.0

Iron binding site 8 out of 8 in the Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Complex Structure of WHIB1 and Region 4 of Siga in C2221 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe101 b:20.9 occ:1.00 FE4 C:SF4101 0.0 20.9 1.0 S1 C:SF4101 2.2 17.4 1.0 S2 C:SF4101 2.3 20.1 1.0 SG C:CYS40 2.3 23.3 1.0 S3 C:SF4101 2.3 18.2 1.0 FE1 C:SF4101 2.7 19.1 1.0 FE3 C:SF4101 2.7 18.7 1.0 FE2 C:SF4101 2.7 17.6 1.0 CB C:CYS40 3.1 23.0 1.0 S4 C:SF4101 3.9 19.3 1.0 CG2 C:VAL42 4.5 26.9 1.0 CA C:CYS40 4.6 25.0 1.0 N C:VAL8 4.6 27.5 1.0 CA C:ALA7 4.6 31.5 1.0 CA C:CYS37 4.7 19.5 1.0 SG C:CYS9 4.7 23.1 1.0 CB C:CYS46 4.7 20.0 1.0 CG2 C:THR43 4.7 22.6 0.4 N C:THR43 4.7 26.9 1.0 CG2 C:VAL8 4.8 38.8 1.0 CA C:THR43 4.8 24.0 0.6 CA C:THR43 4.8 22.3 0.4 SG C:CYS37 4.8 17.1 1.0 C C:VAL42 4.8 24.5 1.0 SG C:CYS46 4.8 18.5 1.0 CB C:ALA7 4.9 27.4 1.0 O C:VAL42 4.9 23.8 1.0 OG1 C:THR43 4.9 25.7 0.6 CB C:CYS37 4.9 18.2 1.0

T.Wan, S.R.Li, D.G.Beltran, A.Schacht, D.C.Becker, L.M.Zhang. Crystal Structure of A Redox-Sensing Transcription Regulator To Be Published.