Iron in PDB 8omy: Ni,Fe-Codh -600MV State : 35 Min Dioxygen Exposure

All present enzymatic activity of Ni,Fe-Codh -600MV State : 35 Min Dioxygen Exposure:
1.2.7.4;

The structure of Ni,Fe-Codh -600MV State : 35 Min Dioxygen Exposure, PDB code: 8omy 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)	37.75 / 1.37
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	112.39, 75.5, 71.46, 90, 111.47, 90
R / Rfree (%)	12.3 / 15.3

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 13;

Binding sites:

The binding sites of Iron atom in the Ni,Fe-Codh -600MV State : 35 Min Dioxygen Exposure (pdb code 8omy). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 13 binding sites of Iron where determined in the Ni,Fe-Codh -600MV State : 35 Min Dioxygen Exposure, PDB code: 8omy:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 13 in the Ni,Fe-Codh -600MV State : 35 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 : 35 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1001 b:11.5 occ:1.00 FE1 X:SF41001 0.0 11.5 1.0 S3 X:SF41001 2.2 11.0 1.0 S2 X:SF41001 2.2 11.3 1.0 S4 X:SF41001 2.3 11.0 1.0 SG X:CYS56 2.3 11.2 1.0 FE3 X:SF41001 2.6 10.9 1.0 FE2 X:SF41001 2.6 11.5 1.0 FE4 X:SF41001 2.7 11.4 1.0 HB2 X:CYS56 3.0 14.8 1.0 CB X:CYS56 3.3 12.3 1.0 H X:ILE69 3.3 13.4 1.0 HB X:ILE69 3.6 14.2 1.0 S1 X:SF41001 3.7 11.1 1.0 HB3 X:CYS56 3.8 14.8 1.0 HB3 X:CYS48 3.9 11.6 1.0 H X:CYS70 3.9 14.2 1.0 N X:ILE69 4.0 11.2 1.0 HA2 X:GLY54 4.0 14.6 1.0 HA3 X:GLY54 4.1 14.6 1.0 HA3 X:GLY68 4.2 12.6 1.0 H X:CYS56 4.2 13.4 1.0 HD11 X:ILE69 4.4 15.9 1.0 HB2 X:GLN53 4.4 14.4 1.0 CA X:GLY54 4.4 12.2 1.0 CA X:CYS56 4.5 12.0 1.0 N X:CYS56 4.5 11.2 1.0 CB X:ILE69 4.5 11.8 1.0 N X:GLY54 4.5 11.9 1.0 HA2 X:GLY68 4.6 12.6 1.0 H X:GLY54 4.6 14.3 1.0 O X:CYS48 4.6 11.3 1.0 SG X:CYS51 4.6 10.8 1.0 SG X:CYS48 4.6 10.4 1.0 HG13 X:ILE69 4.6 13.7 1.0 SG X:CYS70 4.7 11.2 1.0 CA X:GLY68 4.7 10.5 1.0 CB X:CYS48 4.7 9.7 1.0 N X:CYS70 4.7 11.9 1.0 CA X:ILE69 4.8 11.9 1.0 C X:GLY68 4.8 10.6 1.0 HA X:CYS56 4.9 14.4 1.0 HE21 X:GLN53 5.0 18.3 1.0 CG1 X:ILE69 5.0 11.4 1.0

Iron binding site 2 out of 13 in the Ni,Fe-Codh -600MV State : 35 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 : 35 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1001 b:11.5 occ:1.00 FE2 X:SF41001 0.0 11.5 1.0 S4 X:SF41001 2.2 11.0 1.0 S3 X:SF41001 2.3 11.0 1.0 S1 X:SF41001 2.3 11.1 1.0 SG X:CYS51 2.3 10.8 1.0 FE3 X:SF41001 2.6 10.9 1.0 FE1 X:SF41001 2.6 11.5 1.0 FE4 X:SF41001 2.7 11.4 1.0 H X:CYS51 3.3 11.8 1.0 HB3 X:CYS51 3.4 12.0 1.0 CB X:CYS51 3.4 10.0 1.0 N X:CYS51 3.6 9.8 1.0 HG3 X:MET199 3.7 14.6 1.0 HB2 X:GLN53 3.7 14.4 1.0 S2 X:SF41001 3.8 11.3 1.0 CA X:CYS51 3.9 10.6 1.0 HE21 X:GLN53 4.1 18.3 1.0 H X:GLY54 4.1 14.3 1.0 HG2 X:MET199 4.2 14.6 1.0 H X:GLN53 4.2 13.5 1.0 HB2 X:CYS51 4.2 12.0 1.0 O X:CYS51 4.3 12.1 1.0 C X:CYS51 4.3 10.9 1.0 C X:HIS50 4.3 10.8 1.0 CG X:MET199 4.3 12.2 1.0 N X:GLY54 4.5 11.9 1.0 H X:HIS50 4.5 12.6 1.0 HB2 X:MET199 4.5 13.7 1.0 HB2 X:HIS50 4.5 12.9 1.0 HB3 X:CYS70 4.6 13.5 1.0 HA3 X:GLY54 4.6 14.6 1.0 CB X:GLN53 4.6 12.0 1.0 SG X:CYS70 4.8 11.2 1.0 N X:HIS50 4.8 10.5 1.0 SG X:CYS48 4.8 10.4 1.0 SG X:CYS56 4.8 11.2 1.0 HA X:CYS51 4.8 12.8 1.0 H X:CYS70 4.9 14.2 1.0 N X:GLN53 4.9 11.3 1.0 NE2 X:GLN53 4.9 15.2 1.0 CA X:HIS50 4.9 11.1 1.0 HB X:ILE69 5.0 14.2 1.0 CA X:GLY54 5.0 12.2 1.0 HH22 X:ARG80 5.0 14.1 1.0 CB X:MET199 5.0 11.4 1.0

Iron binding site 3 out of 13 in the Ni,Fe-Codh -600MV State : 35 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 : 35 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1001 b:10.9 occ:1.00 FE3 X:SF41001 0.0 10.9 1.0 S4 X:SF41001 2.2 11.0 1.0 S1 X:SF41001 2.2 11.1 1.0 S2 X:SF41001 2.3 11.3 1.0 SG X:CYS48 2.3 10.4 1.0 FE1 X:SF41001 2.6 11.5 1.0 FE2 X:SF41001 2.6 11.5 1.0 FE4 X:SF41001 2.7 11.4 1.0 HB3 X:CYS48 2.9 11.6 1.0 CB X:CYS48 3.2 9.7 1.0 HH22 X:ARG80 3.2 14.1 1.0 H X:HIS50 3.3 12.6 1.0 HB2 X:HIS50 3.5 12.9 1.0 HH21 X:ARG80 3.6 14.1 1.0 NH2 X:ARG80 3.7 11.8 1.0 S3 X:SF41001 3.7 11.0 1.0 HB2 X:CYS48 3.9 11.6 1.0 HB2 X:CYS56 3.9 14.8 1.0 N X:HIS50 4.0 10.5 1.0 H X:CYS51 4.0 11.8 1.0 O X:CYS48 4.2 11.3 1.0 C X:CYS48 4.2 10.1 1.0 CB X:HIS50 4.3 10.8 1.0 CA X:CYS48 4.3 10.1 1.0 N X:CYS51 4.5 9.8 1.0 CA X:HIS50 4.5 11.1 1.0 N X:ARG49 4.6 9.8 1.0 SG X:CYS56 4.6 11.2 1.0 CB X:CYS56 4.7 12.3 1.0 HG12 X:ILE77 4.7 14.8 1.0 C X:HIS50 4.7 10.8 1.0 HA X:CYS48 4.8 12.1 1.0 SG X:CYS70 4.9 11.2 1.0 SG X:CYS51 4.9 10.8 1.0 CZ X:ARG80 4.9 11.2 1.0 HA X:ARG49 4.9 13.1 1.0 HB1 X:ALA72 4.9 14.4 1.0 H X:CYS56 4.9 13.4 1.0 C X:ARG49 4.9 10.1 1.0 H X:ARG49 4.9 11.8 1.0 HB3 X:HIS50 5.0 12.9 1.0

Iron binding site 4 out of 13 in the Ni,Fe-Codh -600MV State : 35 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 : 35 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1001 b:11.4 occ:1.00 FE4 X:SF41001 0.0 11.4 1.0 S2 X:SF41001 2.2 11.3 1.0 S1 X:SF41001 2.3 11.1 1.0 S3 X:SF41001 2.3 11.0 1.0 SG X:CYS70 2.3 11.2 1.0 FE1 X:SF41001 2.7 11.5 1.0 FE3 X:SF41001 2.7 10.9 1.0 FE2 X:SF41001 2.7 11.5 1.0 H X:CYS70 3.1 14.2 1.0 HB3 X:CYS70 3.2 13.5 1.0 HH22 X:ARG80 3.4 14.1 1.0 CB X:CYS70 3.4 11.2 1.0 S4 X:SF41001 3.8 11.0 1.0 N X:CYS70 3.9 11.9 1.0 HG2 X:MET199 3.9 14.6 1.0 HB1 X:ALA72 3.9 14.4 1.0 HB3 X:ALA72 4.0 14.4 1.0 HB2 X:CYS70 4.1 13.5 1.0 NH2 X:ARG80 4.2 11.8 1.0 O X:HOH1387 4.2 11.4 1.0 H X:ILE69 4.3 13.4 1.0 CA X:CYS70 4.3 11.8 1.0 H X:ALA72 4.3 14.5 1.0 HA3 X:GLY68 4.3 12.6 1.0 HG3 X:MET199 4.4 14.6 1.0 CB X:ALA72 4.4 12.0 1.0 HH21 X:ARG80 4.5 14.1 1.0 HH12 X:ARG80 4.6 14.2 1.0 CG X:MET199 4.6 12.2 1.0 N X:ILE69 4.6 11.2 1.0 SG X:CYS51 4.6 10.8 1.0 HB X:ILE69 4.7 14.2 1.0 SG X:CYS56 4.7 11.2 1.0 SG X:CYS48 4.7 10.4 1.0 HE21 X:GLN53 4.9 18.3 1.0 HB3 X:CYS48 5.0 11.6 1.0 C X:ILE69 5.0 12.7 1.0

Iron binding site 5 out of 13 in the Ni,Fe-Codh -600MV State : 35 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 : 35 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1002 b:14.0 occ:0.91 FE1 X:FES1002 0.0 14.0 0.9 S1 X:FES1002 2.2 14.4 0.9 SG X:CYS47 2.3 14.0 1.0 S2 X:FES1002 2.3 14.5 0.9 FE2 X:FES1002 2.7 13.9 0.9 HB2 X:CYS47 3.1 14.7 1.0 CB X:CYS47 3.3 12.3 1.0 O X:HOH1558 3.5 21.7 1.0 HB3 X:CYS47 3.6 14.7 1.0 HB2 X:PHE41 4.2 16.1 1.0 HD2 X:ARG49 4.2 18.7 1.0 HB2 X:PRO55 4.5 16.2 1.0 CA X:CYS47 4.6 11.3 1.0 HB3 X:PRO55 4.6 16.2 1.0 SG X:CYS39 4.7 15.4 1.0 HA X:CYS47 4.7 13.6 1.0 HG3 X:ARG49 4.7 15.6 1.0 HB3 X:PHE41 4.8 16.1 1.0 HB3 X:ARG57 4.8 23.2 1.0 H X:GLY42 4.8 16.2 1.0 CB X:PHE41 4.9 13.4 1.0 HA3 X:GLY42 5.0 17.2 1.0 HA2 X:GLY42 5.0 17.2 1.0

Iron binding site 6 out of 13 in the Ni,Fe-Codh -600MV State : 35 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 : 35 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1002 b:13.9 occ:0.89 FE2 X:FES1002 0.0 13.9 0.9 S2 X:FES1002 2.2 14.5 0.9 SG X:CYS39 2.3 15.4 1.0 S1 X:FES1002 2.3 14.4 0.9 FE1 X:FES1002 2.7 14.0 0.9 CB X:CYS39 3.2 14.8 1.0 HB2 X:CYS39 3.2 17.7 1.0 HB3 X:CYS39 3.2 17.7 1.0 HB2 X:PHE41 3.4 16.1 1.0 H X:GLY42 3.6 16.2 1.0 HD2 X:PHE41 4.0 19.6 1.0 N X:GLY42 4.2 13.5 1.0 HA3 X:GLY42 4.3 17.2 1.0 CB X:PHE41 4.4 13.4 1.0 O X:HOH1722 4.5 57.0 1.0 HB2 X:CYS47 4.5 14.7 1.0 CA X:CYS39 4.6 15.3 1.0 H X:PHE41 4.7 17.2 1.0 SG X:CYS47 4.8 14.0 1.0 CA X:GLY42 4.8 14.3 1.0 HB3 X:PHE41 4.8 16.1 1.0 CD2 X:PHE41 4.8 16.4 1.0 HA X:CYS39 4.9 18.3 1.0

Iron binding site 7 out of 13 in the Ni,Fe-Codh -600MV State : 35 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 : 35 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1003 b:32.6 occ:0.60 FE X:FE21003 0.0 32.6 0.6 FE X:FE21003 1.2 34.1 0.3 NE2 X:HIS261 2.0 28.7 1.0 O X:HOH1105 2.1 32.6 0.8 S X:H2S1005 2.1 30.6 0.6 O X:HOH1104 2.2 41.3 1.0 SG X:CYS295 2.3 20.7 0.6 O X:HOH1579 2.4 28.1 0.5 O X:HOH1596 2.5 24.6 0.3 HB2 X:CYS295 2.8 20.4 0.4 CE1 X:HIS261 2.8 27.8 1.0 CD2 X:HIS261 3.0 26.4 1.0 SG X:CYS295 3.0 18.7 0.4 HE1 X:HIS261 3.0 33.3 1.0 FE X:FE1008 3.0 41.6 0.5 HB2 X:CYS295 3.1 20.3 0.6 HB2 X:CYS526 3.1 23.5 0.6 HD2 X:HIS261 3.2 31.7 1.0 SG X:CYS526 3.2 17.9 0.4 S X:H2S1004 3.2 36.2 0.5 FE X:FE1009 3.3 50.2 0.4 CB X:CYS295 3.3 16.9 0.6 FE X:FE1006 3.3 35.3 0.5 CB X:CYS295 3.4 17.0 0.4 HZ2 X:LYS563 3.4 28.5 1.0 HB2 X:CYS526 3.5 18.8 0.4 HZ1 X:LYS563 3.7 28.5 1.0 H X:CYS295 3.8 19.0 0.4 O X:HOH1563 3.8 25.8 0.7 H X:CYS295 3.8 18.4 0.6 O X:HOH1534 3.9 33.7 0.6 NZ X:LYS563 3.9 23.7 1.0 ND1 X:HIS261 3.9 26.4 1.0 SG X:CSO294 3.9 25.6 0.3 FE X:FE1010 3.9 40.9 0.4 HB3 X:CYS526 4.0 23.5 0.6 CB X:CYS526 4.0 19.6 0.6 CB X:CYS526 4.0 15.6 0.4 HB3 X:CYS295 4.0 20.4 0.4 HB3 X:CYS295 4.0 20.3 0.6 CG X:HIS261 4.0 24.4 1.0 HZ3 X:LYS563 4.1 28.5 1.0 H X:CYS526 4.2 16.8 0.6 H X:CYS526 4.2 16.8 0.4 HG X:CYS526 4.3 21.4 0.4 FE X:FE1007 4.3 40.0 0.6 N X:CYS295 4.3 15.3 0.6 N X:CYS295 4.3 15.9 0.4 O X:HOH1533 4.3 42.1 0.9 O X:HOH1543 4.3 34.2 0.9 HB2 X:CSO294 4.3 22.3 0.7 CA X:CYS295 4.4 15.9 0.6 SG X:CYS333 4.4 20.6 0.9 CA X:CYS295 4.4 16.0 0.4 HB3 X:CYS526 4.5 18.8 0.4 HB2 X:CYS333 4.6 21.7 1.0 HA X:CYS295 4.6 19.0 0.6 HD1 X:HIS261 4.6 31.6 1.0 HA2 X:GLY475 4.7 20.7 1.0 O X:HOH1462 4.8 18.5 1.0 O X:HOH1569 4.8 29.3 1.0 SG X:CYS526 4.8 23.9 0.6 HA X:CYS295 4.8 19.1 0.4 O X:HOH1601 4.9 39.0 1.0 N X:CYS526 4.9 14.0 1.0 HA3 X:GLY475 4.9 20.7 1.0 H X:CYS476 4.9 19.1 1.0

Iron binding site 8 out of 13 in the Ni,Fe-Codh -600MV State : 35 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 : 35 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1003 b:34.1 occ:0.32 FE X:FE21003 0.0 34.1 0.3 FE X:FE21003 1.2 32.6 0.6 O X:HOH1579 2.0 28.1 0.5 O X:HOH1596 2.1 24.6 0.3 SG X:CYS295 2.1 20.7 0.6 SG X:CYS526 2.3 17.9 0.4 HB2 X:CYS526 2.4 23.5 0.6 S X:H2S1004 2.4 36.2 0.5 SG X:CYS295 2.6 18.7 0.4 FE X:FE1008 2.6 41.6 0.5 O X:HOH1104 2.6 41.3 1.0 S X:H2S1005 2.8 30.6 0.6 O X:HOH1105 3.0 32.6 0.8 NE2 X:HIS261 3.1 28.7 1.0 HB2 X:CYS526 3.1 18.8 0.4 HG X:CYS526 3.3 21.4 0.4 HB2 X:CYS295 3.3 20.4 0.4 FE X:FE1009 3.3 50.2 0.4 CB X:CYS526 3.3 15.6 0.4 CB X:CYS526 3.3 19.6 0.6 H X:CYS526 3.5 16.8 0.6 H X:CYS526 3.6 16.8 0.4 CB X:CYS295 3.6 17.0 0.4 HB3 X:CYS526 3.6 23.5 0.6 CB X:CYS295 3.6 16.9 0.6 HA2 X:GLY475 3.7 20.7 1.0 HB2 X:CYS295 3.7 20.3 0.6 HA3 X:GLY475 3.7 20.7 1.0 O X:HOH1534 3.8 33.7 0.6 CD2 X:HIS261 3.8 26.4 1.0 HD2 X:HIS261 3.9 31.7 1.0 FE X:FE1006 3.9 35.3 0.5 O X:HOH1543 3.9 34.2 0.9 H X:CYS476 3.9 19.1 1.0 HB3 X:CYS526 4.0 18.8 0.4 HZ2 X:LYS563 4.0 28.5 1.0 CE1 X:HIS261 4.0 27.8 1.0 O X:HOH1563 4.1 25.8 0.7 CA X:GLY475 4.1 17.2 1.0 HB3 X:CYS295 4.1 20.4 0.4 N X:CYS526 4.2 14.0 1.0 FE X:FE1007 4.2 40.0 0.6 HE1 X:HIS261 4.2 33.3 1.0 FE X:FE1010 4.2 40.9 0.4 SG X:CYS526 4.2 23.9 0.6 HB3 X:CYS295 4.2 20.3 0.6 CA X:CYS526 4.3 15.6 0.6 CA X:CYS526 4.3 14.4 0.4 HG X:CYS526 4.4 28.6 0.6 H X:CYS295 4.4 19.0 0.4 H X:CYS295 4.4 18.4 0.6 N X:CYS476 4.5 15.9 1.0 O X:HOH1601 4.5 39.0 1.0 HA X:CYS526 4.6 18.7 0.6 HZ1 X:LYS563 4.6 28.5 1.0 CA X:CYS295 4.6 15.9 0.6 HA X:CYS295 4.6 19.0 0.6 HA X:CYS526 4.6 17.2 0.4 CA X:CYS295 4.6 16.0 0.4 SG X:CSO294 4.7 25.6 0.3 O X:HOH1533 4.7 42.1 0.9 N X:CYS295 4.7 15.9 0.4 N X:CYS295 4.7 15.3 0.6 NZ X:LYS563 4.7 23.7 1.0 SG X:CYS476 4.7 29.5 1.0 C X:GLY475 4.8 16.2 1.0 HA X:CYS295 4.8 19.1 0.4 O X:HOH1462 4.8 18.5 1.0 HD21 X:ASN298 4.9 20.6 1.0 HZ3 X:LYS563 5.0 28.5 1.0

Iron binding site 9 out of 13 in the Ni,Fe-Codh -600MV State : 35 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 : 35 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1006 b:35.3 occ:0.45 O X:HOH1105 2.0 32.6 0.8 HG X:CYS333 2.0 24.7 0.9 SG X:CYS333 2.1 20.6 0.9 O X:HOH1569 2.2 29.3 1.0 O X:HOH1563 2.2 25.8 0.7 FE X:FE1007 2.3 40.0 0.6 S X:H2S1005 2.7 30.6 0.6 FE X:FE1009 2.7 50.2 0.4 HB3 X:CYS333 2.8 21.7 1.0 O X:HOH1596 2.9 24.6 0.3 CB X:CYS333 3.0 18.1 1.0 FE X:FE1010 3.2 40.9 0.4 HE1 X:HIS261 3.2 33.3 1.0 HB2 X:CYS333 3.3 21.7 1.0 FE X:FE21003 3.3 32.6 0.6 HZ1 X:LYS563 3.4 28.5 1.0 FE X:FE1008 3.7 41.6 0.5 S X:H2S1004 3.7 36.2 0.5 FE X:FE21003 3.9 34.1 0.3 CE1 X:HIS261 3.9 27.8 1.0 HZ2 X:LYS563 3.9 28.5 1.0 HB2 X:HIS561 3.9 15.6 1.0 NE2 X:HIS261 4.0 28.7 1.0 NZ X:LYS563 4.1 23.7 1.0 O X:HOH1104 4.1 41.3 1.0 O X:HOH1579 4.1 28.1 0.5 OD X:CSO294 4.1 24.7 0.7 HE3 X:MET560 4.1 23.9 1.0 HB3 X:CYS446 4.2 19.4 1.0 HE1 X:MET560 4.2 23.9 1.0 SG X:CSO294 4.2 25.6 0.3 SG X:CYS446 4.3 22.1 1.0 HE3 X:LYS563 4.4 25.2 1.0 CA X:CYS333 4.4 15.8 1.0 HA X:CYS333 4.4 18.9 1.0 O X:HOH1601 4.5 39.0 1.0 CE X:MET560 4.6 19.9 1.0 HD2 X:HIS561 4.6 14.7 1.0 O X:HOH1351 4.7 23.1 1.0 CB X:HIS561 4.7 13.0 1.0 HB3 X:HIS561 4.7 15.6 1.0 CB X:CYS446 4.7 16.2 1.0 HZ3 X:LYS563 4.7 28.5 1.0 CE X:LYS563 4.7 21.0 1.0 HA X:CYS446 4.8 21.0 1.0 O X:HOH1534 4.8 33.7 0.6 CD2 X:HIS561 4.9 12.2 1.0 CG X:HIS561 5.0 13.0 1.0 SG X:CYS476 5.0 29.5 1.0 HG X:SER312 5.0 21.1 1.0

Iron binding site 10 out of 13 in the Ni,Fe-Codh -600MV State : 35 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 : 35 Min Dioxygen Exposure within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1007 b:40.0 occ:0.60 O X:HOH1563 1.9 25.8 0.7 FE X:FE1006 2.3 35.3 0.5 SG X:CYS446 2.3 22.1 1.0 S X:H2S1004 2.7 36.2 0.5 O X:HOH1596 2.7 24.6 0.3 O X:HOH1569 2.8 29.3 1.0 FE X:FE1008 2.9 41.6 0.5 HB3 X:CYS446 2.9 19.4 1.0 CB X:CYS446 3.0 16.2 1.0 O X:HOH1601 3.1 39.0 1.0 HG X:CYS446 3.2 26.5 1.0 FE X:FE1009 3.2 50.2 0.4 HA X:CYS446 3.3 21.0 1.0 O X:HOH1105 3.4 32.6 0.8 HG X:CYS333 3.5 24.7 0.9 CA X:CYS446 3.5 17.5 1.0 HB2 X:HIS561 3.6 15.6 1.0 N X:CYS446 3.7 19.0 1.0 HB2 X:CYS446 3.9 19.4 1.0 HE3 X:MET560 3.9 23.9 1.0 HA2 X:GLY445 4.0 21.2 1.0 H X:CYS446 4.0 22.8 1.0 HB3 X:HIS561 4.0 15.6 1.0 SG X:CYS333 4.1 20.6 0.9 C X:GLY445 4.1 18.0 1.0 H X:HIS561 4.1 14.1 1.0 FE X:FE21003 4.2 34.1 0.3 S X:H2S1005 4.2 30.6 0.6 FE X:FE21003 4.3 32.6 0.6 FE X:FE1010 4.3 40.9 0.4 CB X:HIS561 4.3 13.0 1.0 HB2 X:ALA564 4.3 16.4 1.0 HB2 X:CYS476 4.4 28.2 1.0 HB3 X:MET560 4.5 20.8 1.0 O X:GLY445 4.5 19.9 1.0 O X:HOH1534 4.5 33.7 0.6 CA X:GLY445 4.6 17.7 1.0 O X:HOH1579 4.6 28.1 0.5 O X:HOH1104 4.6 41.3 1.0 HG X:CYS526 4.7 21.4 0.4 SG X:CYS526 4.7 17.9 0.4 HZ2 X:LYS563 4.7 28.5 1.0 HE1 X:MET560 4.7 23.9 1.0 HZ1 X:LYS563 4.8 28.5 1.0 CE X:MET560 4.8 19.9 1.0 HE3 X:LYS563 4.8 25.2 1.0 HB3 X:CYS333 4.8 21.7 1.0 N X:HIS561 4.9 11.7 1.0 H X:CYS476 4.9 19.1 1.0 H X:MET560 5.0 15.4 1.0 HG X:SER312 5.0 21.1 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