Iron in PDB 8on0: Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure

All present enzymatic activity of Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure:
1.2.7.4;

The structure of Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure, PDB code: 8on0 was solved by Y.Basak, J.-H.Jeoung, H.Dobbek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.35 / 1.29
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	112.599, 74.705, 71.157, 90, 111.37, 90
R / Rfree (%)	13.1 / 15.7

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Iron atom in the Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure (pdb code 8on0). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 14 binding sites of Iron where determined in the Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure, PDB code: 8on0:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 14 in the Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1001 b:8.9 occ:1.00 FE1 X:SF41001 0.0 8.9 1.0 S3 X:SF41001 2.2 9.6 1.0 S2 X:SF41001 2.3 10.0 1.0 SG X:CYS56 2.3 9.1 1.0 S4 X:SF41001 2.3 9.5 1.0 FE3 X:SF41001 2.7 8.9 1.0 FE2 X:SF41001 2.7 9.2 1.0 FE4 X:SF41001 2.7 9.1 1.0 HB2 X:CYS56 2.9 11.2 1.0 CB X:CYS56 3.2 9.4 1.0 H X:ILE69 3.3 11.8 1.0 HB X:ILE69 3.6 11.3 1.0 HB3 X:CYS56 3.7 11.2 1.0 S1 X:SF41001 3.8 9.6 1.0 HB3 X:CYS48 3.9 11.9 1.0 H X:CYS70 4.0 11.3 1.0 N X:ILE69 4.0 9.8 1.0 HA2 X:GLY54 4.1 11.9 1.0 HA3 X:GLY54 4.1 11.9 1.0 H X:CYS56 4.1 12.1 1.0 HA3 X:GLY68 4.2 11.8 1.0 HD12 X:ILE69 4.3 15.2 1.0 CA X:CYS56 4.4 10.0 1.0 N X:CYS56 4.4 10.1 1.0 CA X:GLY54 4.4 9.9 1.0 HB2 X:GLN53 4.4 12.3 1.0 CB X:ILE69 4.5 9.4 1.0 N X:GLY54 4.5 9.5 1.0 H X:GLY54 4.5 11.4 1.0 HA2 X:GLY68 4.6 11.8 1.0 SG X:CYS48 4.6 8.8 1.0 O X:CYS48 4.7 10.6 1.0 SG X:CYS51 4.7 9.4 1.0 HG13 X:ILE69 4.7 13.1 1.0 CB X:CYS48 4.7 9.9 1.0 CA X:GLY68 4.7 9.9 1.0 N X:CYS70 4.8 9.4 1.0 SG X:CYS70 4.8 9.7 1.0 CA X:ILE69 4.8 10.2 1.0 HA X:CYS56 4.8 12.0 1.0 C X:GLY68 4.8 9.4 1.0 HE21 X:GLN53 4.9 14.6 1.0 HB3 X:CYS70 4.9 12.6 1.0 CG1 X:ILE69 5.0 10.9 1.0

Iron binding site 2 out of 14 in the Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1001 b:9.2 occ:1.00 FE2 X:SF41001 0.0 9.2 1.0 S4 X:SF41001 2.2 9.5 1.0 S3 X:SF41001 2.3 9.6 1.0 S1 X:SF41001 2.3 9.6 1.0 SG X:CYS51 2.3 9.4 1.0 FE3 X:SF41001 2.7 8.9 1.0 FE1 X:SF41001 2.7 8.9 1.0 FE4 X:SF41001 2.8 9.1 1.0 H X:CYS51 3.3 9.7 1.0 HB3 X:CYS51 3.3 11.4 1.0 CB X:CYS51 3.3 9.5 1.0 N X:CYS51 3.6 8.1 1.0 HB2 X:GLN53 3.7 12.3 1.0 HG3 X:MET199 3.7 12.1 1.0 CA X:CYS51 3.8 9.8 1.0 S2 X:SF41001 3.8 10.0 1.0 H X:GLY54 4.0 11.4 1.0 HE21 X:GLN53 4.0 14.6 1.0 HB2 X:MET199 4.1 9.4 1.0 HB2 X:CYS51 4.2 11.4 1.0 O X:CYS51 4.2 9.9 1.0 C X:CYS51 4.2 9.1 1.0 H X:GLN53 4.2 11.3 1.0 HG2 X:MET199 4.3 12.1 1.0 C X:HIS50 4.3 10.3 1.0 CG X:MET199 4.4 10.0 1.0 N X:GLY54 4.4 9.5 1.0 H X:HIS50 4.4 11.3 1.0 HB3 X:CYS70 4.5 12.6 1.0 HB2 X:HIS50 4.5 10.1 1.0 HA3 X:GLY54 4.6 11.9 1.0 CB X:GLN53 4.6 10.2 1.0 HA X:CYS51 4.7 11.7 1.0 N X:HIS50 4.8 9.4 1.0 SG X:CYS48 4.8 8.8 1.0 CB X:MET199 4.8 7.8 1.0 SG X:CYS70 4.8 9.7 1.0 SG X:CYS56 4.8 9.1 1.0 NE2 X:GLN53 4.8 12.2 1.0 N X:GLN53 4.9 9.4 1.0 H X:CYS70 4.9 11.3 1.0 CA X:HIS50 5.0 9.1 1.0 CA X:GLY54 5.0 9.9 1.0 O X:HIS50 5.0 10.7 1.0 HH22 X:ARG80 5.0 12.8 1.0 HB X:ILE69 5.0 11.3 1.0

Iron binding site 3 out of 14 in the Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1001 b:8.9 occ:1.00 FE3 X:SF41001 0.0 8.9 1.0 S1 X:SF41001 2.2 9.6 1.0 S2 X:SF41001 2.3 10.0 1.0 SG X:CYS48 2.3 8.8 1.0 S4 X:SF41001 2.3 9.5 1.0 FE1 X:SF41001 2.7 8.9 1.0 FE2 X:SF41001 2.7 9.2 1.0 FE4 X:SF41001 2.7 9.1 1.0 HB3 X:CYS48 2.9 11.9 1.0 HH22 X:ARG80 3.2 12.8 1.0 CB X:CYS48 3.2 9.9 1.0 H X:HIS50 3.3 11.3 1.0 HB2 X:HIS50 3.4 10.1 1.0 HH21 X:ARG80 3.6 12.8 1.0 NH2 X:ARG80 3.7 10.7 1.0 HB2 X:CYS48 3.8 11.9 1.0 S3 X:SF41001 3.8 9.6 1.0 HB2 X:CYS56 3.9 11.2 1.0 N X:HIS50 4.0 9.4 1.0 H X:CYS51 4.0 9.7 1.0 C X:CYS48 4.2 9.1 1.0 O X:CYS48 4.2 10.6 1.0 CB X:HIS50 4.3 8.4 1.0 CA X:CYS48 4.3 8.8 1.0 N X:CYS51 4.5 8.1 1.0 CA X:HIS50 4.5 9.1 1.0 N X:ARG49 4.6 9.5 1.0 HG12 X:ILE77 4.7 12.3 1.0 SG X:CYS56 4.7 9.1 1.0 CB X:CYS56 4.7 9.4 1.0 C X:HIS50 4.8 10.3 1.0 HA X:CYS48 4.8 10.5 1.0 CZ X:ARG80 4.8 10.3 1.0 HA X:ARG49 4.9 12.7 1.0 SG X:CYS70 4.9 9.7 1.0 HB3 X:ALA72 4.9 14.4 1.0 H X:CYS56 4.9 12.1 1.0 H X:ARG49 4.9 11.4 1.0 SG X:CYS51 4.9 9.4 1.0 HB3 X:HIS50 4.9 10.1 1.0 C X:ARG49 5.0 9.5 1.0

Iron binding site 4 out of 14 in the Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1001 b:9.1 occ:1.00 FE4 X:SF41001 0.0 9.1 1.0 S2 X:SF41001 2.2 10.0 1.0 S1 X:SF41001 2.3 9.6 1.0 S3 X:SF41001 2.3 9.6 1.0 SG X:CYS70 2.3 9.7 1.0 FE3 X:SF41001 2.7 8.9 1.0 FE1 X:SF41001 2.7 8.9 1.0 FE2 X:SF41001 2.8 9.2 1.0 H X:CYS70 3.1 11.3 1.0 HB3 X:CYS70 3.1 12.6 1.0 CB X:CYS70 3.3 10.5 1.0 HH22 X:ARG80 3.4 12.8 1.0 N X:CYS70 3.9 9.4 1.0 S4 X:SF41001 3.9 9.5 1.0 HB2 X:ALA72 3.9 14.4 1.0 HB3 X:ALA72 3.9 14.4 1.0 HG2 X:MET199 4.0 12.1 1.0 HB2 X:CYS70 4.1 12.6 1.0 O X:HOH1433 4.2 10.2 1.0 NH2 X:ARG80 4.2 10.7 1.0 CA X:CYS70 4.2 9.4 1.0 H X:ALA72 4.3 13.4 1.0 H X:ILE69 4.3 11.8 1.0 HA3 X:GLY68 4.3 11.8 1.0 CB X:ALA72 4.4 12.0 1.0 HG3 X:MET199 4.4 12.1 1.0 HH12 X:ARG80 4.5 14.5 1.0 HH21 X:ARG80 4.5 12.8 1.0 CG X:MET199 4.6 10.0 1.0 N X:ILE69 4.7 9.8 1.0 HB X:ILE69 4.7 11.3 1.0 SG X:CYS51 4.7 9.4 1.0 SG X:CYS48 4.8 8.8 1.0 SG X:CYS56 4.8 9.1 1.0 HE21 X:GLN53 4.9 14.6 1.0 HB2 X:MET199 4.9 9.4 1.0 HA X:CYS70 5.0 11.3 1.0 HB1 X:ALA72 5.0 14.4 1.0

Iron binding site 5 out of 14 in the Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1002 b:13.3 occ:0.82 FE1 X:FES1002 0.0 13.3 0.8 S1 X:FES1002 2.2 13.8 0.9 SG X:CYS47 2.2 14.1 1.0 S2 X:FES1002 2.3 15.0 0.9 FE2 X:FES1002 2.7 12.4 0.8 HB2 X:CYS47 3.1 15.2 1.0 CB X:CYS47 3.2 12.6 1.0 O X:HOH1587 3.5 25.1 1.0 HB3 X:CYS47 3.5 15.2 1.0 HB2 X:PHE41 4.2 18.3 1.0 HD2 X:ARG49 4.2 20.9 1.0 HB3 X:PRO55 4.4 15.0 1.0 CA X:CYS47 4.6 10.2 1.0 HA X:CYS47 4.6 12.2 1.0 HB2 X:PRO55 4.7 15.0 1.0 HG3 X:ARG49 4.7 15.7 1.0 SG X:CYS39 4.7 15.2 1.0 H X:GLY42 4.7 17.4 1.0 HB3 X:PHE41 4.8 18.3 1.0 HB3 X:ARG57 4.9 19.2 1.0 CB X:PHE41 5.0 15.2 1.0 CD X:ARG49 5.0 17.4 1.0 HA2 X:GLY42 5.0 17.1 1.0

Iron binding site 6 out of 14 in the Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1002 b:12.4 occ:0.80 FE2 X:FES1002 0.0 12.4 0.8 S2 X:FES1002 2.2 15.0 0.9 S1 X:FES1002 2.3 13.8 0.9 SG X:CYS39 2.3 15.2 1.0 FE1 X:FES1002 2.7 13.3 0.8 CB X:CYS39 3.2 14.8 1.0 HB3 X:CYS39 3.2 17.8 1.0 HB2 X:CYS39 3.2 17.8 1.0 HB2 X:PHE41 3.5 18.3 1.0 H X:GLY42 3.5 17.4 1.0 HD2 X:PHE41 4.0 18.0 1.0 N X:GLY42 4.2 14.5 1.0 HA3 X:GLY42 4.4 17.1 1.0 CB X:PHE41 4.5 15.2 1.0 HB2 X:CYS47 4.5 15.2 1.0 CA X:CYS39 4.6 15.3 1.0 H X:PHE41 4.7 16.8 1.0 SG X:CYS47 4.8 14.1 1.0 CA X:GLY42 4.8 14.2 1.0 CD2 X:PHE41 4.8 15.0 1.0 HB3 X:PHE41 4.9 18.3 1.0 HA X:CYS39 4.9 18.3 1.0

Iron binding site 7 out of 14 in the Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1003 b:28.2 occ:0.44 FE X:FE21003 0.0 28.2 0.4 FE X:FE21003 1.2 23.7 0.4 S X:H2S1011 1.8 25.7 0.4 NE2 X:HIS261 1.9 24.2 1.0 O X:HOH1493 2.0 26.2 1.0 O X:HOH1105 2.2 34.4 1.0 SG X:CYS295 2.5 17.3 0.7 O X:HOH1580 2.6 23.0 0.5 HB2 X:CYS295 2.8 18.0 0.3 CD2 X:HIS261 2.8 22.9 1.0 CE1 X:HIS261 2.9 24.1 1.0 HB2 X:CYS295 2.9 18.3 0.7 HD2 X:HIS261 3.0 27.4 1.0 FE X:FE1006 3.0 43.8 0.5 HE1 X:HIS261 3.1 28.9 1.0 FE X:FE1007 3.1 41.0 0.2 SG X:CYS295 3.2 16.6 0.3 FE X:FE1009 3.3 53.3 0.4 FE X:FE1004 3.3 36.4 0.4 HZ1 X:LYS563 3.3 23.1 1.0 CB X:CYS295 3.3 15.2 0.7 HB2 X:CYS526 3.4 19.1 0.7 CB X:CYS295 3.4 15.0 0.3 HZ2 X:LYS563 3.4 23.1 1.0 SG X:CYS526 3.6 17.8 0.3 FE X:FE1008 3.6 33.7 0.6 HB2 X:CYS526 3.6 17.6 0.3 H X:CYS295 3.7 14.9 0.3 NZ X:LYS563 3.8 19.3 1.0 H X:CYS295 3.8 13.6 0.7 O X:HOH1600 3.9 32.8 0.6 CG X:HIS261 3.9 20.3 1.0 ND1 X:HIS261 3.9 21.6 1.0 HB3 X:CYS295 3.9 18.3 0.7 SG X:CSO294 4.0 18.8 0.3 HB3 X:CYS526 4.0 19.1 0.7 HB3 X:CYS295 4.0 18.0 0.3 HZ3 X:LYS563 4.1 23.1 1.0 CB X:CYS526 4.1 15.9 0.7 CB X:CYS526 4.2 14.7 0.3 SG X:CYS333 4.2 15.6 0.3 HB2 X:CSO294 4.2 16.8 0.7 SG X:CYS333 4.2 18.0 0.7 N X:CYS295 4.3 12.4 0.3 N X:CYS295 4.3 11.3 0.7 FE X:FE1005 4.3 40.7 0.6 O X:HOH1567 4.3 35.4 0.7 CA X:CYS295 4.4 12.1 0.7 H X:CYS526 4.4 14.2 0.3 H X:CYS526 4.4 14.2 0.7 O X:HOH1548 4.4 27.4 0.8 CA X:CYS295 4.5 13.1 0.3 HB2 X:CYS333 4.5 19.6 0.7 HB2 X:CYS333 4.5 17.4 0.3 O X:HOH1608 4.6 33.0 0.7 HA X:CYS295 4.7 14.5 0.7 HD1 X:HIS261 4.7 25.9 1.0 HB3 X:CYS526 4.8 17.6 0.3 O X:HOH1593 4.8 30.0 1.0 O X:HOH1466 4.8 17.1 1.0 S X:H2S1010 4.9 35.4 0.4 CB X:CYS333 4.9 16.3 0.7 CB X:CYS333 4.9 14.5 0.3 HA2 X:GLY475 4.9 15.0 1.0 HA X:CYS295 4.9 15.7 0.3 SG X:CYS526 5.0 20.0 0.7 HA3 X:GLY475 5.0 15.0 1.0

Iron binding site 8 out of 14 in the Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1003 b:23.7 occ:0.43 FE X:FE21003 0.0 23.7 0.4 FE X:FE21003 1.2 28.2 0.4 SG X:CYS295 2.1 17.3 0.7 O X:HOH1580 2.2 23.0 0.5 HB2 X:CYS526 2.5 19.1 0.7 FE X:FE1009 2.5 53.3 0.4 FE X:FE1006 2.5 43.8 0.5 O X:HOH1105 2.5 34.4 1.0 SG X:CYS526 2.6 17.8 0.3 SG X:CYS295 2.6 16.6 0.3 O X:HOH1493 2.6 26.2 1.0 S X:H2S1011 2.7 25.7 0.4 NE2 X:HIS261 2.9 24.2 1.0 HB2 X:CYS526 3.0 17.6 0.3 FE X:FE1007 3.0 41.0 0.2 HB2 X:CYS295 3.1 18.0 0.3 CB X:CYS526 3.3 15.9 0.7 HB2 X:CYS295 3.4 18.3 0.7 CB X:CYS526 3.4 14.7 0.3 CB X:CYS295 3.4 15.2 0.7 CB X:CYS295 3.4 15.0 0.3 HD2 X:HIS261 3.4 27.4 1.0 HB3 X:CYS526 3.5 19.1 0.7 CD2 X:HIS261 3.5 22.9 1.0 H X:CYS526 3.6 14.2 0.3 H X:CYS526 3.6 14.2 0.7 FE X:FE1004 3.8 36.4 0.4 HA2 X:GLY475 3.9 15.0 1.0 HA3 X:GLY475 3.9 15.0 1.0 FE X:FE1008 4.0 33.7 0.6 HZ2 X:LYS563 4.0 23.1 1.0 CE1 X:HIS261 4.0 24.1 1.0 HB3 X:CYS295 4.0 18.3 0.7 HB3 X:CYS295 4.0 18.0 0.3 O X:HOH1600 4.0 32.8 0.6 O X:HOH1548 4.1 27.4 0.8 HB3 X:CYS526 4.1 17.6 0.3 HZ1 X:LYS563 4.1 23.1 1.0 O X:HOH1608 4.1 33.0 0.7 H X:CYS295 4.2 14.9 0.3 H X:CYS476 4.2 16.0 1.0 N X:CYS526 4.2 11.9 1.0 H X:CYS295 4.3 13.6 0.7 SG X:CYS526 4.3 20.0 0.7 HE1 X:HIS261 4.3 28.9 1.0 FE X:FE1005 4.3 40.7 0.6 CA X:GLY475 4.3 12.5 1.0 CA X:CYS526 4.4 13.0 0.7 CA X:CYS526 4.4 12.6 0.3 O X:HOH1567 4.4 35.4 0.7 CA X:CYS295 4.4 12.1 0.7 NZ X:LYS563 4.5 19.3 1.0 HA X:CYS295 4.5 14.5 0.7 S X:H2S1010 4.5 35.4 0.4 CA X:CYS295 4.5 13.1 0.3 N X:CYS295 4.6 12.4 0.3 N X:CYS295 4.6 11.3 0.7 O X:HOH1466 4.7 17.1 1.0 HA X:CYS295 4.7 15.7 0.3 HA X:CYS526 4.7 15.6 0.7 SG X:CSO294 4.7 18.8 0.3 HA X:CYS526 4.7 15.1 0.3 CG X:HIS261 4.7 20.3 1.0 N X:CYS476 4.7 13.3 1.0 SG X:CYS476 4.8 28.2 1.0 HZ3 X:LYS563 4.9 23.1 1.0 HB2 X:CSO294 4.9 16.8 0.7 ND1 X:HIS261 4.9 21.6 1.0 C X:GLY475 5.0 11.4 1.0 HD21 X:ASN298 5.0 18.4 1.0

Iron binding site 9 out of 14 in the Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1004 b:36.4 occ:0.38 O X:HOH1702 1.9 24.5 0.3 FE X:FE1005 2.1 40.7 0.6 S X:H2S1011 2.2 25.7 0.4 SG X:CYS333 2.2 18.0 0.7 SG X:CYS333 2.2 15.6 0.3 O X:HOH1593 2.3 30.0 1.0 O X:HOH1600 2.3 32.8 0.6 FE X:FE1007 2.8 41.0 0.2 O X:HOH1493 2.8 26.2 1.0 HB3 X:CYS333 3.0 19.6 0.7 HB3 X:CYS333 3.0 17.4 0.3 CB X:CYS333 3.1 16.3 0.7 FE X:FE1008 3.1 33.7 0.6 CB X:CYS333 3.1 14.5 0.3 HZ1 X:LYS563 3.2 23.1 1.0 FE X:FE21003 3.3 28.2 0.4 HB2 X:CYS333 3.4 19.6 0.7 HB2 X:CYS333 3.5 17.4 0.3 HE1 X:HIS261 3.6 28.9 1.0 FE X:FE1006 3.6 43.8 0.5 FE X:FE1009 3.7 53.3 0.4 HE3 X:MET560 3.8 17.9 0.6 O X:HOH1143 3.8 18.0 0.3 FE X:FE21003 3.8 23.7 0.4 HB2 X:HIS561 3.8 12.7 1.0 NE2 X:HIS261 3.9 24.2 1.0 O X:HOH1105 4.0 34.4 1.0 CE1 X:HIS261 4.1 24.1 1.0 OD X:CSO294 4.1 21.4 0.7 NZ X:LYS563 4.1 19.3 1.0 HE1 X:MET560 4.1 17.9 0.6 SG X:CYS446 4.2 19.2 1.0 HB3 X:CYS446 4.2 16.8 1.0 HE3 X:LYS563 4.3 21.7 1.0 S X:H2S1010 4.3 35.4 0.4 HZ2 X:LYS563 4.3 23.1 1.0 CE X:MET560 4.4 14.9 0.6 CA X:CYS333 4.5 13.6 0.7 CA X:CYS333 4.5 13.0 0.3 SG X:CSO294 4.5 18.8 0.3 HA X:CYS333 4.5 16.3 0.7 HA X:CYS333 4.5 15.6 0.3 HD2 X:HIS561 4.5 13.1 1.0 HB3 X:HIS561 4.6 12.7 1.0 CB X:HIS561 4.6 10.6 1.0 HZ3 X:LYS563 4.6 23.1 1.0 HA X:CYS446 4.7 18.1 1.0 CB X:CYS446 4.7 14.0 1.0 CE X:LYS563 4.7 18.1 1.0 O X:HOH1253 4.7 20.0 1.0 O X:HOH1580 4.8 23.0 0.5 CD2 X:HIS561 4.9 10.9 1.0 HG X:SER312 4.9 17.9 1.0 CG X:HIS561 4.9 10.3 1.0 HE2 X:MET560 4.9 17.9 0.6 SG X:CYS476 5.0 28.2 1.0

Iron binding site 10 out of 14 in the Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Ni,Fe-Codh -600MV State : 90 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1005 b:40.7 occ:0.60 O X:HOH1600 2.0 32.8 0.6 FE X:FE1004 2.1 36.4 0.4 SG X:CYS446 2.3 19.2 1.0 O X:HOH1593 2.8 30.0 1.0 FE X:FE1009 2.8 53.3 0.4 FE X:FE1007 2.9 41.0 0.2 FE X:FE1006 2.9 43.8 0.5 S X:H2S1010 2.9 35.4 0.4 HB3 X:CYS446 3.0 16.8 1.0 CB X:CYS446 3.1 14.0 1.0 O X:HOH1702 3.1 24.5 0.3 HA X:CYS446 3.2 18.1 1.0 CA X:CYS446 3.5 15.1 1.0 HB2 X:HIS561 3.5 12.7 1.0 S X:H2S1011 3.5 25.7 0.4 HE3 X:MET560 3.6 17.9 0.6 N X:CYS446 3.7 16.3 1.0 HB3 X:HIS561 4.0 12.7 1.0 HB2 X:CYS446 4.0 16.8 1.0 H X:CYS446 4.0 19.6 1.0 SG X:CYS333 4.0 18.0 0.7 H X:HIS561 4.1 12.6 1.0 SG X:CYS333 4.1 15.6 0.3 C X:GLY445 4.1 15.5 1.0 HA2 X:GLY445 4.1 19.4 1.0 O X:HOH1143 4.1 18.0 0.3 FE X:FE1008 4.2 33.7 0.6 CB X:HIS561 4.2 10.6 1.0 O X:HOH1493 4.2 26.2 1.0 FE X:FE21003 4.3 23.7 0.4 FE X:FE21003 4.3 28.2 0.4 O X:HOH1608 4.4 33.0 0.7 HB2 X:ALA564 4.4 14.5 1.0 HB2 X:CYS476 4.4 26.4 1.0 HZ1 X:LYS563 4.5 23.1 1.0 HB3 X:MET560 4.5 17.4 0.6 CE X:MET560 4.5 14.9 0.6 O X:GLY445 4.5 18.0 1.0 CA X:GLY445 4.7 16.2 1.0 O X:HOH1105 4.7 34.4 1.0 HE1 X:MET560 4.7 17.9 0.6 HB3 X:MET560 4.8 15.3 0.4 HE3 X:LYS563 4.8 21.7 1.0 SG X:CYS526 4.8 17.8 0.3 HG X:SER312 4.8 17.9 1.0 N X:HIS561 4.8 10.5 1.0 HB3 X:CYS333 4.9 19.6 0.7 HB3 X:CYS333 4.9 17.4 0.3 H X:MET560 4.9 13.0 0.4 H X:MET560 4.9 13.0 0.6 HE2 X:MET560 5.0 17.9 0.6 H X:CYS476 5.0 16.0 1.0 C X:CYS446 5.0 13.4 1.0

Y.Basak, J.H.Jeoung, L.Domnik, H.Dobbek. Stepwise O 2 -Induced Rearrangement and Disassembly of the [Nife 4 (Oh)( Mu 3 -S) 4 ] Active Site Cluster of Co Dehydrogenase. Angew.Chem.Int.Ed.Engl. V. 62 05341 2023.
ISSN: ESSN 1521-3773
PubMed: 37279092
DOI: 10.1002/ANIE.202305341