Iron in PDB 9fpf: Ni,Fe-Codh : Ti(III)-Reduced pH 8.0

All present enzymatic activity of Ni,Fe-Codh : Ti(III)-Reduced pH 8.0:
1.2.7.4;

The structure of Ni,Fe-Codh : Ti(III)-Reduced pH 8.0, PDB code: 9fpf 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)	33.24 / 1.27
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	112.78, 75.24, 71.45, 90, 111.5, 90
R / Rfree (%)	14.6 / 16.5

The structure of Ni,Fe-Codh : Ti(III)-Reduced pH 8.0 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 8.0 (pdb code 9fpf). 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 8.0, PDB code: 9fpf:
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 8.0


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 8.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1001 b:12.6 occ:1.00 FE1 X:SF41001 0.0 12.6 1.0 S3 X:SF41001 2.3 12.8 1.0 S4 X:SF41001 2.3 12.4 1.0 S2 X:SF41001 2.3 12.7 1.0 SG X:CYS48 2.3 12.2 1.0 FE3 X:SF41001 2.7 12.7 1.0 FE2 X:SF41001 2.7 12.4 1.0 FE4 X:SF41001 2.7 12.6 1.0 HB3 X:CYS48 3.0 14.4 1.0 HH22 X:ARG80 3.2 15.5 1.0 H X:HIS50 3.2 14.6 1.0 CB X:CYS48 3.3 12.0 1.0 HB2 X:HIS50 3.4 13.8 1.0 HH21 X:ARG80 3.6 15.5 1.0 NH2 X:ARG80 3.7 12.9 1.0 S1 X:SF41001 3.9 12.5 1.0 HB2 X:CYS48 3.9 14.4 1.0 HB2 X:CYS56 4.0 15.9 1.0 N X:HIS50 4.0 12.2 1.0 H X:CYS51 4.1 13.2 1.0 C X:CYS48 4.2 12.9 1.0 O X:CYS48 4.2 12.1 1.0 CB X:HIS50 4.3 11.5 1.0 CA X:CYS48 4.4 11.8 1.0 CA X:HIS50 4.5 11.2 1.0 N X:CYS51 4.5 11.0 1.0 N X:ARG49 4.6 12.2 1.0 SG X:CYS56 4.7 12.6 1.0 CB X:CYS56 4.8 13.2 1.0 C X:HIS50 4.8 12.0 1.0 HG12 X:ILE77 4.8 16.8 1.0 CZ X:ARG80 4.8 11.2 1.0 HA X:CYS48 4.9 14.2 1.0 HA X:ARG49 4.9 15.9 1.0 HB3 X:HIS50 4.9 13.8 1.0 SG X:CYS70 4.9 13.0 1.0 HB3 X:ALA72 4.9 18.4 1.0 SG X:CYS51 4.9 12.3 1.0 C X:ARG49 5.0 12.1 1.0 H X:ARG49 5.0 14.6 1.0

Iron binding site 2 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 8.0


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 8.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1001 b:12.4 occ:1.00 FE2 X:SF41001 0.0 12.4 1.0 S4 X:SF41001 2.3 12.4 1.0 S3 X:SF41001 2.3 12.8 1.0 SG X:CYS51 2.3 12.3 1.0 S1 X:SF41001 2.3 12.5 1.0 FE3 X:SF41001 2.7 12.7 1.0 FE1 X:SF41001 2.7 12.6 1.0 FE4 X:SF41001 2.8 12.6 1.0 HB3 X:CYS51 3.2 14.6 1.0 H X:CYS51 3.3 13.2 1.0 CB X:CYS51 3.3 12.2 1.0 N X:CYS51 3.6 11.0 1.0 HB2 X:GLN53 3.7 16.5 1.0 HG3 X:MET199 3.7 14.7 0.4 HG3 X:MET199 3.8 14.7 0.6 CA X:CYS51 3.9 11.7 1.0 S2 X:SF41001 3.9 12.7 1.0 O X:HOH1221 4.0 11.1 0.4 H X:GLY54 4.0 14.0 1.0 HB2 X:CYS51 4.2 14.6 1.0 HB2 X:MET199 4.2 14.8 0.6 H X:GLN53 4.2 14.7 1.0 HB2 X:MET199 4.2 14.7 0.4 O X:CYS51 4.3 12.9 1.0 C X:CYS51 4.3 12.1 1.0 C X:HIS50 4.4 12.0 1.0 HG2 X:MET199 4.4 14.7 0.6 N X:GLY54 4.4 11.7 1.0 H X:HIS50 4.4 14.6 1.0 CG X:MET199 4.5 12.3 0.4 CG X:MET199 4.5 12.3 0.6 HG2 X:MET199 4.5 14.7 0.4 HB2 X:HIS50 4.5 13.8 1.0 HB3 X:CYS70 4.5 16.2 1.0 CB X:GLN53 4.6 13.7 1.0 HA3 X:GLY54 4.6 14.7 1.0 HA X:CYS51 4.8 14.0 1.0 N X:HIS50 4.8 12.2 1.0 SG X:CYS48 4.8 12.2 1.0 SG X:CYS70 4.9 13.0 1.0 N X:GLN53 4.9 12.2 1.0 SG X:CYS56 4.9 12.6 1.0 CB X:MET199 4.9 12.3 0.6 CB X:MET199 4.9 12.3 0.4 H X:CYS70 4.9 16.1 1.0 HH22 X:ARG80 5.0 15.5 1.0 CA X:HIS50 5.0 11.2 1.0 CA X:GLY54 5.0 12.2 1.0

Iron binding site 3 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 8.0


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 8.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1001 b:12.7 occ:1.00 FE3 X:SF41001 0.0 12.7 1.0 S1 X:SF41001 2.3 12.5 1.0 S4 X:SF41001 2.3 12.4 1.0 S2 X:SF41001 2.3 12.7 1.0 SG X:CYS56 2.3 12.6 1.0 FE1 X:SF41001 2.7 12.6 1.0 FE2 X:SF41001 2.7 12.4 1.0 FE4 X:SF41001 2.7 12.6 1.0 HB2 X:CYS56 2.9 15.9 1.0 CB X:CYS56 3.2 13.2 1.0 H X:ILE69 3.3 15.1 1.0 HB X:ILE69 3.6 15.6 1.0 HB3 X:CYS56 3.8 15.9 1.0 S3 X:SF41001 3.9 12.8 1.0 H X:CYS70 3.9 16.1 1.0 N X:ILE69 4.0 12.6 1.0 HA2 X:GLY54 4.1 14.7 1.0 HB3 X:CYS48 4.1 14.4 1.0 HA3 X:GLY54 4.2 14.7 1.0 H X:CYS56 4.3 14.2 1.0 HA3 X:GLY68 4.3 16.2 1.0 HD12 X:ILE69 4.3 17.1 1.0 CA X:GLY54 4.4 12.2 1.0 CB X:ILE69 4.4 13.0 1.0 HB2 X:GLN53 4.4 16.5 1.0 CA X:CYS56 4.5 10.8 1.0 N X:GLY54 4.5 11.7 1.0 N X:CYS56 4.5 11.9 1.0 H X:GLY54 4.5 14.0 1.0 HA2 X:GLY68 4.6 16.2 1.0 O X:CYS48 4.6 12.1 1.0 HG13 X:ILE69 4.7 15.9 1.0 SG X:CYS51 4.7 12.3 1.0 SG X:CYS48 4.7 12.2 1.0 N X:CYS70 4.7 13.4 1.0 CA X:ILE69 4.8 12.7 1.0 CA X:GLY68 4.8 13.5 1.0 SG X:CYS70 4.8 13.0 1.0 CB X:CYS48 4.8 12.0 1.0 C X:GLY68 4.9 12.2 1.0 HA X:CYS56 4.9 12.9 1.0 CG1 X:ILE69 5.0 13.2 1.0 C X:GLN53 5.0 12.6 1.0

Iron binding site 4 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 8.0


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 8.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1001 b:12.6 occ:1.00 FE4 X:SF41001 0.0 12.6 1.0 S2 X:SF41001 2.2 12.7 1.0 S3 X:SF41001 2.3 12.8 1.0 S1 X:SF41001 2.3 12.5 1.0 SG X:CYS70 2.3 13.0 1.0 FE1 X:SF41001 2.7 12.6 1.0 FE3 X:SF41001 2.7 12.7 1.0 FE2 X:SF41001 2.8 12.4 1.0 H X:CYS70 3.1 16.1 1.0 HB3 X:CYS70 3.1 16.2 1.0 HH22 X:ARG80 3.4 15.5 1.0 CB X:CYS70 3.4 13.5 1.0 N X:CYS70 3.8 13.4 1.0 HB2 X:ALA72 3.9 18.4 1.0 HB3 X:ALA72 3.9 18.4 1.0 S4 X:SF41001 4.0 12.4 1.0 HG2 X:MET199 4.0 14.7 0.6 HB2 X:CYS70 4.1 16.2 1.0 HG2 X:MET199 4.1 14.7 0.4 NH2 X:ARG80 4.2 12.9 1.0 O X:HOH1397 4.2 13.0 1.0 CA X:CYS70 4.3 13.5 1.0 HG3 X:MET199 4.3 14.7 0.4 H X:ALA72 4.3 16.6 1.0 H X:ILE69 4.3 15.1 1.0 HA3 X:GLY68 4.4 16.2 1.0 CB X:ALA72 4.4 15.4 1.0 HG3 X:MET199 4.4 14.7 0.6 O X:HOH1221 4.5 11.1 0.4 HH21 X:ARG80 4.5 15.5 1.0 HH12 X:ARG80 4.5 15.2 1.0 N X:ILE69 4.6 12.6 1.0 CG X:MET199 4.7 12.3 0.4 CG X:MET199 4.7 12.3 0.6 HB X:ILE69 4.7 15.6 1.0 SG X:CYS51 4.7 12.3 1.0 SG X:CYS48 4.8 12.2 1.0 SG X:CYS56 4.8 12.6 1.0 HB1 X:ALA72 5.0 18.4 1.0 C X:ILE69 5.0 13.3 1.0 HA X:CYS70 5.0 16.2 1.0

Iron binding site 5 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 8.0


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 8.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1002 b:13.3 occ:1.00 FE1 X:FES1002 0.0 13.3 1.0 S1 X:FES1002 2.3 13.6 1.0 S2 X:FES1002 2.3 13.4 1.0 SG X:CYS47 2.3 13.0 1.0 FE2 X:FES1002 2.7 13.7 1.0 HB2 X:CYS47 3.0 16.2 1.0 CB X:CYS47 3.2 13.5 1.0 HB3 X:CYS47 3.5 16.2 1.0 O X:HOH1490 3.7 14.5 1.0 HB2 X:PHE41 4.2 18.5 1.0 HD2 X:ARG49 4.3 19.9 1.0 HB2 X:PRO55 4.5 16.9 1.0 CA X:CYS47 4.6 13.1 1.0 HA X:CYS47 4.7 15.7 1.0 H X:GLY42 4.7 17.4 1.0 HB3 X:PHE41 4.8 18.5 1.0 SG X:CYS39 4.8 14.8 1.0 HG3 X:ARG49 4.8 17.6 1.0 HB3 X:ARG57 4.9 17.4 1.0 CB X:PHE41 4.9 15.4 1.0

Iron binding site 6 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 8.0


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 8.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1002 b:13.7 occ:1.00 FE2 X:FES1002 0.0 13.7 1.0 S2 X:FES1002 2.2 13.4 1.0 S1 X:FES1002 2.3 13.6 1.0 SG X:CYS39 2.3 14.8 1.0 FE1 X:FES1002 2.7 13.3 1.0 CB X:CYS39 3.2 15.0 1.0 HB3 X:CYS39 3.2 18.0 1.0 HB2 X:CYS39 3.3 18.0 1.0 HB2 X:PHE41 3.4 18.5 1.0 H X:GLY42 3.5 17.4 1.0 H41 X:PEG1005 3.9 30.9 1.0 HD2 X:PHE41 4.1 18.9 1.0 N X:GLY42 4.2 14.5 1.0 HO4 X:PEG1005 4.3 41.1 1.0 CB X:PHE41 4.4 15.4 1.0 HA3 X:GLY42 4.4 17.8 1.0 H42 X:PEG1005 4.4 30.9 1.0 HB2 X:CYS47 4.5 16.2 1.0 C4 X:PEG1005 4.5 25.8 1.0 H X:PHE41 4.6 16.8 1.0 CA X:CYS39 4.6 14.2 1.0 HB3 X:PHE41 4.8 18.5 1.0 CA X:GLY42 4.8 14.8 1.0 O4 X:PEG1005 4.8 34.3 1.0 CD2 X:PHE41 4.8 15.8 1.0 SG X:CYS47 4.9 13.0 1.0 HA X:CYS39 5.0 17.1 1.0

Iron binding site 7 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 8.0


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 8.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1003 b:15.4 occ:0.80 FE1 X:WCC1003 0.0 15.4 0.8 SG X:CYS333 2.2 15.6 1.0 S3 X:WCC1003 2.3 16.3 0.8 S4 X:WCC1003 2.3 15.8 0.8 S2 X:WCC1003 2.3 16.5 0.8 FE3 X:WCC1003 2.6 15.6 0.8 FE4 X:WCC1003 2.7 16.8 0.8 HE1 X:HIS261 2.7 13.3 0.5 HB3 X:CYS333 3.0 18.8 1.0 CB X:CYS333 3.1 15.6 1.0 NI X:WCC1003 3.2 16.8 0.7 FE X:FE21004 3.2 16.3 0.5 CE1 X:HIS261 3.3 11.1 0.5 HB2 X:CYS333 3.4 18.8 1.0 FE X:FE21004 3.4 16.5 0.3 HZ1 X:LYS563 3.4 18.1 1.0 NE2 X:HIS261 3.4 15.1 0.5 S1 X:WCC1003 3.7 16.9 0.8 HE1 X:HIS261 3.7 14.6 0.5 HZ2 X:LYS563 3.9 18.1 1.0 O X:HOH1101 3.9 20.9 0.5 NZ X:LYS563 4.0 15.1 1.0 HG X:CYS294 4.2 17.1 0.7 HB2 X:HIS561 4.2 14.7 1.0 NE2 X:HIS261 4.2 12.9 0.5 CE1 X:HIS261 4.3 12.2 0.5 HE1 X:MET560 4.3 18.7 1.0 HE3 X:LYS563 4.4 15.6 1.0 HE3 X:MET560 4.4 18.7 1.0 HB3 X:SER312 4.4 21.8 0.5 CA X:CYS333 4.5 15.9 1.0 ND1 X:HIS261 4.5 12.3 0.5 SG X:CYS446 4.6 15.0 1.0 HA X:CYS333 4.6 19.1 1.0 O X:HOH1271 4.7 18.7 1.0 HZ3 X:LYS563 4.7 18.1 1.0 HD2 X:HIS561 4.8 15.6 1.0 CD2 X:HIS261 4.8 11.1 0.5 CE X:LYS563 4.8 13.0 1.0 HB3 X:CYS446 4.8 15.3 1.0 HB3 X:HIS561 4.8 14.7 1.0 HG X:SER312 4.8 12.1 0.5 HB3 X:CYS294 4.8 16.8 0.9 CE X:MET560 4.9 15.6 1.0 CB X:HIS561 4.9 12.2 1.0 SG X:CYS476 4.9 16.5 0.6 SG X:CYS476 4.9 16.2 0.4 HD1 X:HIS261 5.0 14.8 0.5

Iron binding site 8 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 8.0


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 8.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1003 b:15.6 occ:0.79 FE3 X:WCC1003 0.0 15.6 0.8 S4 X:WCC1003 2.2 15.8 0.8 S1 X:WCC1003 2.2 16.9 0.8 SG X:CYS446 2.4 15.0 1.0 S2 X:WCC1003 2.4 16.5 0.8 FE1 X:WCC1003 2.6 15.4 0.8 NI X:WCC1003 2.7 16.8 0.7 FE4 X:WCC1003 2.7 16.8 0.8 HB3 X:CYS446 3.1 15.3 1.0 HA X:CYS446 3.1 15.5 1.0 CB X:CYS446 3.1 12.8 1.0 CA X:CYS446 3.4 12.9 1.0 N X:CYS446 3.6 14.4 1.0 H X:CYS446 3.8 17.3 1.0 HB2 X:HIS561 3.8 14.7 1.0 HA2 X:GLY445 3.9 17.5 1.0 HE3 X:MET560 3.9 18.7 1.0 S3 X:WCC1003 4.0 16.3 0.8 HB2 X:CYS446 4.0 15.3 1.0 C X:GLY445 4.0 13.9 1.0 HB3 X:HIS561 4.2 14.7 1.0 H X:HIS561 4.2 14.7 1.0 FE X:FE21004 4.3 16.5 0.3 HB2 X:ALA564 4.3 15.8 1.0 HB2 X:CYS476 4.4 19.4 0.6 HB2 X:CYS476 4.4 18.8 0.4 SG X:CYS333 4.4 15.6 1.0 HG X:SER312 4.4 12.1 0.5 SG X:CYS476 4.4 16.2 0.4 CB X:HIS561 4.5 12.2 1.0 CA X:GLY445 4.5 14.6 1.0 SG X:CYS526 4.6 15.0 0.9 FE X:FE21004 4.7 16.3 0.5 O X:GLY445 4.7 15.4 1.0 HB3 X:MET560 4.7 16.1 1.0 HB3 X:SER312 4.7 21.8 0.5 HE1 X:MET560 4.7 18.7 1.0 H X:CYS476 4.7 16.9 0.4 CE X:MET560 4.7 15.6 1.0 H X:CYS476 4.7 16.9 0.6 O X:HOH1101 4.8 20.9 0.5 SG X:CYS476 4.8 16.5 0.6 C X:CYS446 4.9 13.7 1.0 HA3 X:GLY445 4.9 17.5 1.0 H X:MET560 5.0 15.1 1.0 CB X:CYS476 5.0 15.6 0.4

Iron binding site 9 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 8.0


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 8.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1003 b:16.8 occ:0.79 FE4 X:WCC1003 0.0 16.8 0.8 S1 X:WCC1003 2.3 16.9 0.8 S3 X:WCC1003 2.3 16.3 0.8 SG X:CYS476 2.3 16.5 0.6 S2 X:WCC1003 2.4 16.5 0.8 SG X:CYS476 2.4 16.2 0.4 FE1 X:WCC1003 2.7 15.4 0.8 FE3 X:WCC1003 2.7 15.6 0.8 HB2 X:CYS476 3.1 19.4 0.6 HB3 X:SER312 3.2 21.8 0.5 FE X:FE21004 3.3 16.5 0.3 CB X:CYS476 3.3 16.2 0.6 HA X:CYS446 3.4 15.5 1.0 NI X:WCC1003 3.4 16.8 0.7 HG X:CYS294 3.4 17.1 0.7 H X:CYS476 3.4 16.9 0.4 HB2 X:CYS476 3.5 18.8 0.4 H X:CYS476 3.5 16.9 0.6 CB X:CYS476 3.6 15.6 0.4 HB2 X:SER312 3.7 16.7 0.5 O X:HOH1222 3.8 12.5 0.4 HG X:SER312 3.9 12.1 0.5 S4 X:WCC1003 4.0 15.8 0.8 FE X:FE21004 4.0 16.3 0.5 N X:CYS476 4.0 14.1 0.4 HB3 X:CYS476 4.0 19.4 0.6 N X:CYS476 4.0 14.1 0.6 O X:HOH1222 4.0 17.2 0.6 HG X:SER312 4.1 18.7 0.5 CB X:SER312 4.1 18.2 0.5 HB3 X:CYS446 4.2 15.3 1.0 CA X:CYS446 4.3 12.9 1.0 HE1 X:HIS261 4.3 13.3 0.5 HB3 X:CYS476 4.3 18.8 0.4 CA X:CYS476 4.3 14.6 0.4 CA X:CYS476 4.3 14.5 0.6 H X:SER312 4.4 18.1 0.5 H X:SER312 4.4 17.9 0.5 CB X:SER312 4.4 13.9 0.5 OG X:SER312 4.4 10.1 0.5 OG X:SER312 4.5 15.6 0.5 HB2 X:SER312 4.5 21.8 0.5 HA X:CYS476 4.5 17.5 0.4 HB3 X:CYS333 4.5 18.8 1.0 HA X:CYS294 4.6 18.7 1.0 SG X:CYS294 4.6 14.2 0.7 CB X:CYS446 4.6 12.8 1.0 HB3 X:CYS294 4.6 16.8 0.9 HA X:SER312 4.6 17.3 0.5 SG X:CYS526 4.6 15.0 0.9 NE2 X:HIS261 4.7 15.1 0.5 SG X:CYS446 4.8 15.0 1.0 CE1 X:HIS261 4.8 11.1 0.5 HA X:CYS476 4.8 17.4 0.6 O X:GLY445 4.8 15.4 1.0 SG X:CYS333 4.8 15.6 1.0 N X:CYS446 4.8 14.4 1.0 HA3 X:GLY475 4.9 16.8 1.0 H X:ASN447 4.9 16.4 1.0 SG X:CYS295 4.9 13.3 0.3 C X:GLY445 4.9 13.9 1.0 CA X:SER312 4.9 14.4 0.5 C X:GLY475 5.0 12.2 1.0

Iron binding site 10 out of 11 in the Ni,Fe-Codh : Ti(III)-Reduced pH 8.0


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 8.0 within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe1004 b:16.3 occ:0.53 FE X:FE21004 0.0 16.3 0.5 NE2 X:HIS261 1.0 15.1 0.5 FE X:FE21004 1.2 16.5 0.3 O X:HOH1101 2.0 20.9 0.5 CD2 X:HIS261 2.0 11.1 0.5 CE1 X:HIS261 2.1 11.1 0.5 NE2 X:HIS261 2.2 12.9 0.5 HD2 X:HIS261 2.4 13.3 0.5 S3 X:WCC1003 2.4 16.3 0.8 SG X:CYS295 2.4 16.3 0.7 HE1 X:HIS261 2.5 13.3 0.5 HB2 X:CYS295 2.7 15.6 0.3 NI X:WCC1003 2.9 16.8 0.7 HB2 X:CYS526 2.9 16.3 0.1 HZ2 X:LYS563 3.0 18.1 1.0 HB2 X:CYS295 3.0 17.4 0.7 CG X:HIS261 3.1 11.2 0.5 CD2 X:HIS261 3.1 11.7 0.5 ND1 X:HIS261 3.1 12.3 0.5 CE1 X:HIS261 3.2 12.2 0.5 SG X:CYS295 3.2 13.3 0.3 FE1 X:WCC1003 3.2 15.4 0.8 HD2 X:HIS261 3.2 14.1 0.5 SG X:CYS526 3.3 15.0 0.9 HB2 X:CYS526 3.3 15.1 0.9 CB X:CYS295 3.3 14.5 0.7 CB X:CYS295 3.4 13.0 0.3 HE1 X:HIS261 3.4 14.6 0.5 HZ1 X:LYS563 3.5 18.1 1.0 NZ X:LYS563 3.6 15.1 1.0 S4 X:WCC1003 3.6 15.8 0.8 CB X:CYS526 3.7 13.6 0.1 CB X:CYS526 3.9 12.6 0.9 HZ3 X:LYS563 3.9 18.1 1.0 HB3 X:CYS295 3.9 15.6 0.3 HD1 X:HIS261 3.9 14.8 0.5 H X:CYS295 3.9 18.5 0.6 H X:CYS295 3.9 18.6 0.4 HB3 X:CYS295 4.0 17.4 0.7 HB3 X:CYS526 4.0 16.3 0.1 FE4 X:WCC1003 4.0 16.8 0.8 O X:HOH1312 4.1 15.3 0.5 H X:CYS526 4.1 16.9 0.1 H X:CYS526 4.1 16.9 0.9 ND1 X:HIS261 4.2 9.6 0.5 CG X:HIS261 4.2 13.0 0.5 S1 X:WCC1003 4.3 16.9 0.8 SG X:CYS526 4.3 15.4 0.1 O X:HOH1222 4.3 17.2 0.6 SG X:CYS333 4.4 15.6 1.0 O X:HOH1451 4.4 17.6 1.0 HB3 X:CYS526 4.4 15.1 0.9 N X:CYS295 4.4 15.4 0.7 CA X:CYS295 4.4 16.1 0.7 N X:CYS295 4.4 15.5 0.3 CB X:HIS261 4.5 11.9 0.5 CA X:CYS295 4.5 15.8 0.3 HB3 X:CYS294 4.5 16.8 0.9 FE3 X:WCC1003 4.7 15.6 0.8 HG X:CYS526 4.7 18.5 0.1 HA X:CYS295 4.7 19.4 0.7 HB3 X:HIS261 4.7 14.3 0.5 HB2 X:CYS333 4.7 18.8 1.0 N X:CYS526 4.8 14.1 1.0 HA X:HIS261 4.8 13.7 0.5 CE X:LYS563 4.9 13.0 1.0 HD2 X:LYS563 4.9 18.6 1.0 CA X:CYS526 5.0 14.1 0.1 HE3 X:LYS563 5.0 15.6 1.0 CA X:CYS526 5.0 14.1 0.9

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