Iron in PDB 9fpg: Ni,Fe-Codh : Ti(III)-Reduced pH 6.0

All present enzymatic activity of Ni,Fe-Codh : Ti(III)-Reduced pH 6.0:
1.2.7.4;

The structure of Ni,Fe-Codh : Ti(III)-Reduced pH 6.0, PDB code: 9fpg 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)	35.32 / 1.31
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	112.4, 75.46, 71.16, 90, 111.3, 90
R / Rfree (%)	14.5 / 15.8

The structure of Ni,Fe-Codh : Ti(III)-Reduced pH 6.0 also contains other interesting chemical elements:

Nickel

(Ni)

1 atom

Pages:

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

Binding sites:

The binding sites of Iron atom in the Ni,Fe-Codh : Ti(III)-Reduced pH 6.0 (pdb code 9fpg). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 11 binding sites of Iron where determined in the Ni,Fe-Codh : Ti(III)-Reduced pH 6.0, PDB code: 9fpg:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 6.0


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 : Ti(III)-Reduced pH 6.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1001 b:13.1 occ:1.00 FE1 X:SF41001 0.0 13.1 1.0 S4 X:SF41001 2.3 13.0 1.0 SG X:CYS51 2.3 12.9 1.0 S3 X:SF41001 2.3 13.4 1.0 S2 X:SF41001 2.3 13.1 1.0 FE3 X:SF41001 2.7 13.1 1.0 FE2 X:SF41001 2.7 13.4 1.0 FE4 X:SF41001 2.8 13.3 1.0 HB3 X:CYS51 3.3 13.9 1.0 H X:CYS51 3.3 13.8 1.0 CB X:CYS51 3.3 11.6 1.0 N X:CYS51 3.6 11.5 1.0 HB2 X:GLN53 3.7 16.9 1.0 HG3 X:MET199 3.7 17.1 0.5 HG3 X:MET199 3.8 17.3 0.5 CA X:CYS51 3.9 11.6 1.0 S1 X:SF41001 3.9 13.3 1.0 H X:GLY54 4.0 15.5 1.0 HE21 X:GLN53 4.1 20.1 1.0 HB2 X:CYS51 4.2 13.9 1.0 HB2 X:MET199 4.2 15.5 0.5 H X:GLN53 4.2 15.6 1.0 O X:CYS51 4.2 13.6 1.0 C X:CYS51 4.3 13.1 1.0 HB2 X:MET199 4.3 15.5 0.5 HG2 X:MET199 4.3 17.1 0.5 C X:HIS50 4.4 12.7 1.0 CG X:MET199 4.4 14.2 0.5 H X:HIS50 4.4 16.2 1.0 HG2 X:MET199 4.4 17.3 0.5 N X:GLY54 4.4 12.9 1.0 CG X:MET199 4.5 14.4 0.5 HB3 X:CYS70 4.5 16.4 1.0 HB2 X:HIS50 4.5 15.2 1.0 CB X:GLN53 4.6 14.1 1.0 HA3 X:GLY54 4.6 19.0 1.0 N X:HIS50 4.8 13.5 1.0 HA X:CYS51 4.8 13.9 1.0 SG X:CYS56 4.8 13.7 1.0 SG X:CYS48 4.8 13.3 1.0 SG X:CYS70 4.8 13.3 1.0 N X:GLN53 4.9 13.0 1.0 CB X:MET199 4.9 12.9 0.5 H X:CYS70 4.9 16.9 1.0 CB X:MET199 4.9 12.9 0.5 NE2 X:GLN53 4.9 16.7 1.0 HB X:ILE69 4.9 15.8 1.0 CA X:HIS50 5.0 12.5 1.0 CA X:GLY54 5.0 15.8 1.0

Iron binding site 2 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 6.0


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 : Ti(III)-Reduced pH 6.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1001 b:13.4 occ:1.00 FE2 X:SF41001 0.0 13.4 1.0 S3 X:SF41001 2.2 13.4 1.0 SG X:CYS56 2.2 13.7 1.0 S4 X:SF41001 2.3 13.0 1.0 S1 X:SF41001 2.3 13.3 1.0 FE3 X:SF41001 2.7 13.1 1.0 FE1 X:SF41001 2.7 13.1 1.0 FE4 X:SF41001 2.7 13.3 1.0 HB2 X:CYS56 2.9 16.0 1.0 CB X:CYS56 3.2 13.3 1.0 H X:ILE69 3.3 15.3 1.0 HB X:ILE69 3.5 15.8 1.0 HB3 X:CYS56 3.7 16.0 1.0 S2 X:SF41001 3.9 13.1 1.0 H X:CYS70 3.9 16.9 1.0 HB3 X:CYS48 4.0 17.4 1.0 N X:ILE69 4.0 12.7 1.0 HA2 X:GLY54 4.1 19.0 1.0 HA3 X:GLY54 4.1 19.0 1.0 H X:CYS56 4.2 14.7 1.0 HD12 X:ILE69 4.3 17.7 1.0 HA3 X:GLY68 4.3 18.2 1.0 CB X:ILE69 4.4 13.2 1.0 CA X:GLY54 4.4 15.8 1.0 CA X:CYS56 4.4 12.4 1.0 N X:CYS56 4.5 12.2 1.0 N X:GLY54 4.5 12.9 1.0 HB2 X:GLN53 4.5 16.9 1.0 H X:GLY54 4.5 15.5 1.0 HA2 X:GLY68 4.6 18.2 1.0 HG13 X:ILE69 4.6 17.1 1.0 O X:CYS48 4.6 13.6 1.0 SG X:CYS51 4.6 12.9 1.0 SG X:CYS48 4.7 13.3 1.0 N X:CYS70 4.7 14.1 1.0 CA X:ILE69 4.8 13.8 1.0 SG X:CYS70 4.8 13.3 1.0 CB X:CYS48 4.8 14.5 1.0 CA X:GLY68 4.8 15.2 1.0 HA X:CYS56 4.8 14.9 1.0 C X:GLY68 4.9 14.6 1.0 CG1 X:ILE69 4.9 14.3 1.0 C X:GLN53 5.0 12.2 1.0

Iron binding site 3 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 6.0


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 : Ti(III)-Reduced pH 6.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1001 b:13.1 occ:1.00 FE3 X:SF41001 0.0 13.1 1.0 S2 X:SF41001 2.2 13.1 1.0 S4 X:SF41001 2.3 13.0 1.0 S1 X:SF41001 2.3 13.3 1.0 SG X:CYS48 2.3 13.3 1.0 FE2 X:SF41001 2.7 13.4 1.0 FE1 X:SF41001 2.7 13.1 1.0 FE4 X:SF41001 2.7 13.3 1.0 HB3 X:CYS48 3.0 17.4 1.0 H X:HIS50 3.2 16.2 1.0 HH22 X:ARG80 3.2 15.7 1.0 CB X:CYS48 3.3 14.5 1.0 HB2 X:HIS50 3.4 15.2 1.0 HH21 X:ARG80 3.6 15.7 1.0 NH2 X:ARG80 3.7 13.1 1.0 S3 X:SF41001 3.8 13.4 1.0 HB2 X:CYS48 3.9 17.4 1.0 HB2 X:CYS56 3.9 16.0 1.0 N X:HIS50 4.0 13.5 1.0 H X:CYS51 4.1 13.8 1.0 C X:CYS48 4.2 14.6 1.0 O X:CYS48 4.2 13.6 1.0 CB X:HIS50 4.3 12.7 1.0 CA X:CYS48 4.4 12.3 1.0 CA X:HIS50 4.5 12.5 1.0 N X:CYS51 4.5 11.5 1.0 SG X:CYS56 4.6 13.7 1.0 N X:ARG49 4.7 13.4 1.0 HG12 X:ILE77 4.7 16.5 1.0 CB X:CYS56 4.7 13.3 1.0 C X:HIS50 4.8 12.7 1.0 HA X:ARG49 4.8 17.4 1.0 CZ X:ARG80 4.9 13.7 1.0 SG X:CYS70 4.9 13.3 1.0 SG X:CYS51 4.9 12.9 1.0 HA X:CYS48 4.9 14.8 1.0 HB3 X:HIS50 4.9 15.2 1.0 C X:ARG49 4.9 13.4 1.0 HB3 X:ALA72 4.9 18.5 1.0

Iron binding site 4 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 6.0


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 : Ti(III)-Reduced pH 6.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1001 b:13.3 occ:1.00 FE4 X:SF41001 0.0 13.3 1.0 S1 X:SF41001 2.2 13.3 1.0 SG X:CYS70 2.3 13.3 1.0 S2 X:SF41001 2.3 13.1 1.0 S3 X:SF41001 2.3 13.4 1.0 FE3 X:SF41001 2.7 13.1 1.0 FE2 X:SF41001 2.7 13.4 1.0 FE1 X:SF41001 2.8 13.1 1.0 H X:CYS70 3.1 16.9 1.0 HB3 X:CYS70 3.2 16.4 1.0 HH22 X:ARG80 3.4 15.7 1.0 CB X:CYS70 3.4 13.7 1.0 N X:CYS70 3.9 14.1 1.0 S4 X:SF41001 3.9 13.0 1.0 HB2 X:ALA72 3.9 18.5 1.0 HB3 X:ALA72 3.9 18.5 1.0 HG2 X:MET199 4.0 17.3 0.5 HG2 X:MET199 4.0 17.1 0.5 HB2 X:CYS70 4.1 16.4 1.0 O X:HOH1437 4.2 13.8 1.0 NH2 X:ARG80 4.2 13.1 1.0 CA X:CYS70 4.2 14.3 1.0 H X:ALA72 4.3 17.5 1.0 H X:ILE69 4.3 15.3 1.0 HG3 X:MET199 4.4 17.3 0.5 HA3 X:GLY68 4.4 18.2 1.0 HG3 X:MET199 4.4 17.1 0.5 CB X:ALA72 4.4 15.4 1.0 HH21 X:ARG80 4.5 15.7 1.0 HH12 X:ARG80 4.6 16.5 1.0 HB X:ILE69 4.6 15.8 1.0 N X:ILE69 4.7 12.7 1.0 CG X:MET199 4.7 14.4 0.5 SG X:CYS51 4.7 12.9 1.0 CG X:MET199 4.7 14.2 0.5 SG X:CYS56 4.7 13.7 1.0 SG X:CYS48 4.8 13.3 1.0 HE21 X:GLN53 4.9 20.1 1.0 HA X:CYS70 5.0 17.2 1.0 C X:ILE69 5.0 14.8 1.0

Iron binding site 5 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 6.0


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 : Ti(III)-Reduced pH 6.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1002 b:16.4 occ:1.00 FE1 X:FES1002 0.0 16.4 1.0 SG X:CYS47 2.2 15.6 1.0 S1 X:FES1002 2.2 16.9 1.0 S2 X:FES1002 2.3 16.9 1.0 FE2 X:FES1002 2.7 16.7 1.0 HB2 X:CYS47 3.0 18.2 1.0 CB X:CYS47 3.2 15.2 1.0 HB3 X:CYS47 3.5 18.2 1.0 O X:HOH1533 3.6 18.3 1.0 HB2 X:PHE41 4.1 20.4 1.0 HD2 X:ARG49 4.2 22.0 1.0 CA X:CYS47 4.5 13.6 1.0 HB2 X:PRO55 4.6 18.9 1.0 HA X:CYS47 4.6 16.3 1.0 SG X:CYS39 4.7 16.5 1.0 HB3 X:PHE41 4.7 20.4 1.0 H X:GLY42 4.7 19.4 1.0 HG3 X:ARG49 4.8 19.4 1.0 HB3 X:ARG57 4.9 18.6 1.0 CB X:PHE41 4.9 17.0 1.0 HB3 X:PRO55 5.0 18.9 1.0 HA2 X:GLY42 5.0 18.9 1.0 N X:GLY42 5.0 16.1 1.0

Iron binding site 6 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 6.0


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 : Ti(III)-Reduced pH 6.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1002 b:16.7 occ:1.00 FE2 X:FES1002 0.0 16.7 1.0 S2 X:FES1002 2.2 16.9 1.0 SG X:CYS39 2.2 16.5 1.0 S1 X:FES1002 2.3 16.9 1.0 FE1 X:FES1002 2.7 16.4 1.0 CB X:CYS39 3.2 15.2 1.0 HB3 X:CYS39 3.2 18.2 1.0 HB2 X:CYS39 3.3 18.2 1.0 HB2 X:PHE41 3.4 20.4 1.0 H X:GLY42 3.5 19.4 1.0 H22 X:PEG1006 3.9 36.1 0.6 HD2 X:PHE41 4.0 22.9 1.0 N X:GLY42 4.2 16.1 1.0 HA3 X:GLY42 4.3 18.9 1.0 CB X:PHE41 4.4 17.0 1.0 HB2 X:CYS47 4.5 18.2 1.0 O1 X:PEG1006 4.5 38.6 0.6 CA X:CYS39 4.6 18.2 1.0 H X:PHE41 4.6 19.6 1.0 H21 X:PEG1006 4.7 36.1 0.6 C2 X:PEG1006 4.7 30.1 0.6 HB3 X:PHE41 4.8 20.4 1.0 CD2 X:PHE41 4.8 19.1 1.0 CA X:GLY42 4.8 15.7 1.0 SG X:CYS47 4.8 15.6 1.0 HA X:CYS39 4.9 21.9 1.0

Iron binding site 7 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 6.0


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 : Ti(III)-Reduced pH 6.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1003 b:16.0 occ:0.75 FE1 X:WCC1003 0.0 16.0 0.8 SG X:CYS333 2.2 16.8 1.0 S3 X:WCC1003 2.3 17.7 0.8 S4 X:WCC1003 2.3 17.3 0.8 S2 X:WCC1003 2.3 17.5 0.8 FE3 X:WCC1003 2.6 17.2 0.8 FE4 X:WCC1003 2.6 18.4 0.8 HE1 X:HIS261 2.7 17.5 0.4 HB3 X:CYS333 2.9 20.2 1.0 CB X:CYS333 3.1 16.8 1.0 FE X:FE1004 3.3 15.8 0.6 NI X:WCC1003 3.3 18.1 0.7 CE1 X:HIS261 3.3 14.6 0.4 HB2 X:CYS333 3.3 20.2 1.0 HZ1 X:LYS563 3.3 21.4 1.0 NE2 X:HIS261 3.4 10.8 0.4 FE X:FE1004 3.6 14.8 0.2 S1 X:WCC1003 3.6 18.3 0.8 SG X:CYS294 3.7 18.1 0.1 HE1 X:HIS261 3.7 18.4 0.6 O X:HOH1109 3.8 17.9 0.7 HZ2 X:LYS563 3.9 21.4 1.0 HG X:CYS294 3.9 21.4 0.8 NZ X:LYS563 4.0 17.8 1.0 NE2 X:HIS261 4.2 12.8 0.6 HB2 X:HIS561 4.2 15.8 1.0 CE1 X:HIS261 4.3 15.4 0.6 HE1 X:MET560 4.3 20.5 1.0 HE3 X:LYS563 4.4 17.2 1.0 HE3 X:MET560 4.4 20.5 1.0 CA X:CYS333 4.5 18.0 1.0 HA X:CYS333 4.6 21.6 1.0 O X:HOH1341 4.6 18.7 1.0 ND1 X:HIS261 4.6 13.8 0.4 SG X:CYS446 4.6 16.8 1.0 HZ3 X:LYS563 4.7 21.4 1.0 HD2 X:HIS561 4.7 16.3 1.0 CD2 X:HIS261 4.7 14.6 0.4 SG X:CYS476 4.7 17.2 0.2 HB3 X:CYS446 4.8 18.1 1.0 CE X:LYS563 4.8 14.3 1.0 CE X:MET560 4.8 17.1 1.0 HB3 X:HIS561 4.9 15.8 1.0 HB3 X:CYS294 4.9 21.4 0.8 CB X:HIS561 4.9 13.2 1.0 SG X:CYS476 4.9 18.1 0.8 HG X:SER312 4.9 21.1 1.0 CD2 X:HIS561 5.0 13.6 1.0

Iron binding site 8 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 6.0


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 : Ti(III)-Reduced pH 6.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1003 b:17.2 occ:0.80 FE3 X:WCC1003 0.0 17.2 0.8 S4 X:WCC1003 2.2 17.3 0.8 S1 X:WCC1003 2.2 18.3 0.8 SG X:CYS446 2.3 16.8 1.0 S2 X:WCC1003 2.4 17.5 0.8 FE1 X:WCC1003 2.6 16.0 0.8 FE4 X:WCC1003 2.7 18.4 0.8 NI X:WCC1003 2.9 18.1 0.7 HB3 X:CYS446 3.0 18.1 1.0 CB X:CYS446 3.1 15.1 1.0 HA X:CYS446 3.2 18.7 1.0 CA X:CYS446 3.5 15.6 1.0 N X:CYS446 3.7 17.4 1.0 HB2 X:HIS561 3.7 15.8 1.0 HE3 X:MET560 3.8 20.5 1.0 HA2 X:GLY445 3.9 18.8 1.0 H X:CYS446 3.9 20.8 1.0 HB2 X:CYS446 4.0 18.1 1.0 S3 X:WCC1003 4.0 17.7 0.8 C X:GLY445 4.0 17.6 1.0 HB3 X:HIS561 4.2 15.8 1.0 HB2 X:CYS476 4.2 22.1 0.8 H X:HIS561 4.2 16.4 1.0 HB2 X:ALA564 4.3 19.7 1.0 SG X:CYS476 4.3 17.2 0.2 FE X:FE1004 4.4 14.8 0.2 HB2 X:CYS476 4.4 19.2 0.2 SG X:CYS333 4.4 16.8 1.0 CB X:HIS561 4.4 13.2 1.0 HG X:SER312 4.5 21.1 1.0 CA X:GLY445 4.5 15.6 1.0 O X:GLY445 4.6 18.7 1.0 SG X:CYS526 4.6 17.3 0.8 O X:HOH1109 4.6 17.9 0.7 HE1 X:MET560 4.6 20.5 1.0 HB3 X:MET560 4.6 17.5 1.0 CE X:MET560 4.7 17.1 1.0 FE X:FE1004 4.7 15.8 0.6 H X:CYS476 4.8 19.6 0.2 H X:CYS476 4.8 19.7 0.8 SG X:CYS476 4.8 18.1 0.8 C X:CYS446 4.9 14.7 1.0 CB X:CYS476 4.9 16.0 0.2 HA3 X:GLY445 5.0 18.8 1.0

Iron binding site 9 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 6.0


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 : Ti(III)-Reduced pH 6.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1003 b:18.4 occ:0.83 FE4 X:WCC1003 0.0 18.4 0.8 SG X:CYS476 2.2 17.2 0.2 S1 X:WCC1003 2.2 18.3 0.8 S3 X:WCC1003 2.3 17.7 0.8 S2 X:WCC1003 2.3 17.5 0.8 SG X:CYS476 2.4 18.1 0.8 FE1 X:WCC1003 2.6 16.0 0.8 FE3 X:WCC1003 2.7 17.2 0.8 HB2 X:CYS476 3.0 22.1 0.8 SG X:CYS294 3.2 18.1 0.1 FE X:FE1004 3.3 14.8 0.2 CB X:CYS476 3.3 18.4 0.8 HG X:CYS294 3.5 21.4 0.8 HB2 X:CYS476 3.5 19.2 0.2 H X:CYS476 3.5 19.6 0.2 H X:CYS476 3.5 19.7 0.8 CB X:CYS476 3.5 16.0 0.2 NI X:WCC1003 3.5 18.1 0.7 HA X:CYS446 3.6 18.7 1.0 HB2 X:SER312 3.8 18.6 1.0 O X:HOH1406 3.9 22.2 1.0 S4 X:WCC1003 3.9 17.3 0.8 FE X:FE1004 3.9 15.8 0.6 HB3 X:CYS476 4.0 22.1 0.8 N X:CYS476 4.0 16.3 0.2 N X:CYS476 4.1 16.4 0.8 HG X:SER312 4.1 21.1 1.0 HB3 X:CYS476 4.2 19.2 0.2 HB3 X:CYS446 4.3 18.1 1.0 CA X:CYS476 4.3 16.7 0.2 CA X:CYS476 4.3 16.7 0.8 HA X:CYS294 4.4 19.7 0.8 CA X:CYS446 4.4 15.6 1.0 HE1 X:HIS261 4.4 17.5 0.4 NE2 X:HIS261 4.5 10.8 0.4 SG X:CYS526 4.5 17.3 0.8 SG X:CYS294 4.5 17.8 0.8 HA X:CYS294 4.5 19.7 0.1 HB3 X:CYS333 4.5 20.2 1.0 CB X:SER312 4.6 15.5 1.0 HA X:CYS476 4.6 20.0 0.2 HB3 X:CYS294 4.6 21.4 0.8 OG X:SER312 4.6 17.6 1.0 SG X:CYS295 4.6 15.7 0.4 CB X:CYS446 4.7 15.1 1.0 HA X:SER312 4.7 21.4 1.0 O X:GLY445 4.7 18.7 1.0 HA X:CYS476 4.8 20.1 0.8 SG X:CYS333 4.8 16.8 1.0 CE1 X:HIS261 4.8 14.6 0.4 SG X:CYS446 4.8 16.8 1.0 CB X:CYS294 4.9 17.9 0.1 H X:SER312 4.9 19.8 1.0 HA3 X:GLY475 4.9 17.8 1.0 SG X:CYS295 4.9 14.7 0.6 C X:GLY445 4.9 17.6 1.0 O X:HOH1109 5.0 17.9 0.7 CB X:CYS294 5.0 17.9 0.8 N X:CYS446 5.0 17.4 1.0

Iron binding site 10 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 6.0


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 : Ti(III)-Reduced pH 6.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1004 b:15.8 occ:0.62 FE X:FE1004 0.0 15.8 0.6 NE2 X:HIS261 1.0 10.8 0.4 FE X:FE1004 1.3 14.8 0.2 CD2 X:HIS261 1.9 14.6 0.4 O X:HOH1109 2.1 17.9 0.7 NE2 X:HIS261 2.1 12.8 0.6 HD2 X:HIS261 2.2 17.5 0.4 CE1 X:HIS261 2.2 14.6 0.4 SG X:CYS295 2.3 14.7 0.6 S3 X:WCC1003 2.4 17.7 0.8 HE1 X:HIS261 2.7 17.5 0.4 HB2 X:CYS295 2.8 17.6 0.4 NI X:WCC1003 2.9 18.1 0.7 SG X:CYS295 3.0 15.7 0.4 HZ2 X:LYS563 3.0 21.4 1.0 CD2 X:HIS261 3.0 13.3 0.6 HB2 X:CYS295 3.0 16.7 0.6 HB2 X:CYS526 3.0 20.2 0.1 CG X:HIS261 3.0 14.7 0.4 HD2 X:HIS261 3.1 15.9 0.6 ND1 X:HIS261 3.1 13.8 0.4 CE1 X:HIS261 3.2 15.4 0.6 CB X:CYS295 3.3 13.9 0.6 FE1 X:WCC1003 3.3 16.0 0.8 SG X:CYS526 3.3 17.3 0.8 HB2 X:CYS526 3.4 19.7 0.8 CB X:CYS295 3.4 14.6 0.4 HZ1 X:LYS563 3.4 21.4 1.0 HE1 X:HIS261 3.4 18.4 0.6 NZ X:LYS563 3.6 17.8 1.0 S4 X:WCC1003 3.7 17.3 0.8 HB3 X:CYS526 3.8 20.2 0.1 CB X:CYS526 3.8 16.9 0.1 HZ3 X:LYS563 3.8 21.4 1.0 H X:CYS295 3.8 20.4 0.6 FE4 X:WCC1003 3.9 18.4 0.8 H X:CYS295 3.9 20.4 0.4 HB3 X:CYS295 3.9 16.7 0.6 CB X:CYS526 3.9 16.4 0.8 O X:HOH1287 4.0 16.1 0.6 HB3 X:CYS295 4.0 17.6 0.4 SG X:CYS294 4.1 18.1 0.1 S1 X:WCC1003 4.1 18.3 0.8 CG X:HIS261 4.2 12.9 0.6 H X:CYS526 4.2 18.1 0.8 ND1 X:HIS261 4.2 14.5 0.6 H X:CYS526 4.3 18.1 0.1 CA X:CYS295 4.3 16.8 0.6 O X:HOH1503 4.3 17.3 1.0 N X:CYS295 4.3 17.0 0.6 CB X:HIS261 4.4 11.4 0.4 N X:CYS295 4.4 17.0 0.4 SG X:CYS333 4.4 16.8 1.0 O X:HOH1406 4.4 22.2 1.0 HB3 X:CYS526 4.5 19.7 0.8 CA X:CYS295 4.5 16.3 0.4 HB3 X:CYS294 4.6 21.4 0.8 HA X:CYS295 4.6 20.2 0.6 HB3 X:HIS261 4.6 13.7 0.4 SG X:CYS526 4.6 17.6 0.1 FE3 X:WCC1003 4.7 17.2 0.8 HB2 X:CYS333 4.7 20.2 1.0 HA X:HIS261 4.8 15.3 0.4 CE X:LYS563 4.9 14.3 1.0 N X:CYS526 4.9 15.1 0.8 O X:GLY260 4.9 15.3 0.4 N X:CYS526 4.9 15.1 0.1 HD2 X:LYS563 4.9 18.0 1.0 HE3 X:LYS563 5.0 17.2 1.0 HB2 X:HIS261 5.0 13.7 0.4 HA X:CYS295 5.0 19.6 0.4

Y.Basak, J.-H.Jeoung, H.Dobbek. Ni,Fe-Codh : Ti(III)-Reduced pH 8.0 Nature Catalysis 2025.
DOI: 10.1038/S41929-025-01388-5