Iron in PDB 7qhf: [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S

All present enzymatic activity of [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S:
1.12.7.2;

The structure of [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S, PDB code: 7qhf was solved by C.Brocks, J.Duan, E.Hofmann, T.Happe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.53 / 1.63
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	89.49, 72.22, 102.92, 90, 97.32, 90
R / Rfree (%)	16.9 / 19.2

The structure of [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40;

Binding sites:

The binding sites of Iron atom in the [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S (pdb code 7qhf). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 40 binding sites of Iron where determined in the [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S, PDB code: 7qhf:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 40 in the [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:23.8 occ:1.00 FE1 A:402601 0.0 23.8 1.0 C3 A:402601 1.7 22.1 1.0 C4 A:402601 1.8 25.0 1.0 C5 A:402601 1.9 24.7 1.0 S2 A:402601 2.3 23.0 1.0 S1 A:402601 2.3 24.9 1.0 SG A:CYS503 2.4 23.7 1.0 FE2 A:402601 2.6 25.5 1.0 O3 A:402601 2.9 23.3 1.0 O5 A:402601 3.0 23.1 1.0 N4 A:402601 3.1 24.7 1.0 CB A:CYS503 3.3 20.8 1.0 C2 A:402601 3.5 22.7 1.0 C1 A:402601 3.5 24.5 1.0 C7 A:402601 3.8 27.1 1.0 C6 A:402601 3.9 24.5 1.0 N1 A:402601 3.9 24.5 1.0 FE4 A:SF4602 4.0 23.5 1.0 S2 A:SF4602 4.3 24.2 1.0 CG A:PRO354 4.7 23.1 1.0 CA A:CYS503 4.7 22.1 1.0 CE A:MET353 4.8 25.1 0.3 O7 A:402601 4.8 25.8 1.0 CE A:LYS358 4.9 21.1 1.0 N6 A:402601 4.9 23.3 1.0 CD A:PRO354 4.9 21.7 1.0 CD A:PRO231 4.9 26.6 1.0

Iron binding site 2 out of 40 in the [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:25.5 occ:1.00 FE2 A:402601 0.0 25.5 1.0 C7 A:402601 1.8 27.1 1.0 C6 A:402601 1.9 24.5 1.0 C5 A:402601 2.0 24.7 1.0 S1 A:402601 2.3 24.9 1.0 S2 A:402601 2.3 23.0 1.0 FE1 A:402601 2.6 23.8 1.0 O5 A:402601 2.8 23.1 1.0 O7 A:402601 2.9 25.8 1.0 N6 A:402601 3.0 23.3 1.0 N1 A:402601 3.4 24.5 1.0 C1 A:402601 3.4 24.5 1.0 C2 A:402601 3.5 22.7 1.0 C4 A:402601 3.7 25.0 1.0 C3 A:402601 3.7 22.1 1.0 CG A:PRO324 4.0 27.4 1.0 CD A:PRO324 4.3 23.9 1.0 CB A:PRO324 4.3 23.8 1.0 CD2 A:PHE417 4.4 22.9 1.0 SG A:CYS503 4.6 23.7 1.0 CD A:PRO231 4.6 26.6 1.0 N4 A:402601 4.6 24.7 1.0 O3 A:402601 4.6 23.3 1.0 CE A:LYS358 4.7 21.1 1.0 NZ A:LYS358 4.7 24.1 1.0 CG A:PRO231 4.8 25.2 1.0 CE A:MET353 4.9 25.1 0.3 CB A:PHE417 5.0 23.1 1.0 CG2 A:ILE268 5.0 27.4 1.0

Iron binding site 3 out of 40 in the [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:22.7 occ:1.00 FE1 A:SF4602 0.0 22.7 1.0 S2 A:SF4602 2.2 24.2 1.0 S4 A:SF4602 2.3 21.8 1.0 S3 A:SF4602 2.3 23.9 1.0 SG A:CYS355 2.3 23.0 1.0 FE3 A:SF4602 2.7 23.3 1.0 FE4 A:SF4602 2.7 23.5 1.0 FE2 A:SF4602 2.7 23.0 1.0 CB A:CYS355 3.2 23.6 1.0 O A:HOH741 3.7 21.8 1.0 OG A:SER357 3.7 22.3 1.0 S1 A:SF4602 3.9 23.4 1.0 O3 A:402601 4.0 23.3 1.0 CA A:CYS355 4.3 24.4 1.0 C3 A:402601 4.5 22.1 1.0 CD A:PRO301 4.7 20.4 1.0 SG A:CYS300 4.7 23.1 1.0 SG A:CYS503 4.7 23.7 1.0 SG A:CYS499 4.8 24.3 1.0 CG A:LYS358 4.9 20.7 1.0

Iron binding site 4 out of 40 in the [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:23.0 occ:1.00 FE2 A:SF4602 0.0 23.0 1.0 S1 A:SF4602 2.3 23.4 1.0 SG A:CYS499 2.3 24.3 1.0 S4 A:SF4602 2.3 21.8 1.0 S3 A:SF4602 2.3 23.9 1.0 FE1 A:SF4602 2.7 22.7 1.0 FE3 A:SF4602 2.7 23.3 1.0 FE4 A:SF4602 2.8 23.5 1.0 CB A:CYS499 3.2 20.2 1.0 N A:CYS499 3.8 21.9 1.0 S2 A:SF4602 3.9 24.2 1.0 O A:HOH741 4.1 21.8 1.0 CA A:CYS499 4.1 22.9 1.0 CA A:GLY506 4.1 22.1 1.0 CA A:CYS503 4.6 22.1 1.0 SG A:CYS355 4.7 23.0 1.0 C A:ALA498 4.7 25.3 1.0 SG A:CYS300 4.8 23.1 1.0 CB A:ALA498 4.8 20.8 1.0 SG A:CYS503 4.9 23.7 1.0 N A:ALA498 4.9 23.1 1.0 N A:GLY506 4.9 23.2 1.0 O A:GLY502 4.9 22.4 1.0

Iron binding site 5 out of 40 in the [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:23.3 occ:1.00 FE3 A:SF4602 0.0 23.3 1.0 S4 A:SF4602 2.2 21.8 1.0 SG A:CYS300 2.3 23.1 1.0 S2 A:SF4602 2.3 24.2 1.0 S1 A:SF4602 2.3 23.4 1.0 FE1 A:SF4602 2.7 22.7 1.0 FE2 A:SF4602 2.7 23.0 1.0 FE4 A:SF4602 2.8 23.5 1.0 CB A:CYS300 3.3 20.7 1.0 S3 A:SF4602 3.9 23.9 1.0 CA A:CYS300 3.9 20.7 1.0 N A:ALA498 4.0 23.1 1.0 CB A:ALA498 4.3 20.8 1.0 C A:CYS300 4.4 23.0 1.0 CD A:PRO301 4.5 20.4 1.0 CB A:SER302 4.6 21.6 1.0 N A:PRO301 4.6 22.9 1.0 SG A:CYS499 4.7 24.3 1.0 N A:SER302 4.7 23.1 1.0 CA A:ALA498 4.7 25.0 1.0 N A:CYS499 4.8 21.9 1.0 SG A:CYS503 4.8 23.7 1.0 OG A:SER357 4.8 22.3 1.0 C2 A:402601 4.8 22.7 1.0 SG A:CYS355 4.8 23.0 1.0 SD A:MET497 4.9 24.8 1.0

Iron binding site 6 out of 40 in the [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:23.5 occ:1.00 FE4 A:SF4602 0.0 23.5 1.0 S3 A:SF4602 2.2 23.9 1.0 S1 A:SF4602 2.3 23.4 1.0 SG A:CYS503 2.3 23.7 1.0 S2 A:SF4602 2.3 24.2 1.0 FE1 A:SF4602 2.7 22.7 1.0 FE3 A:SF4602 2.8 23.3 1.0 FE2 A:SF4602 2.8 23.0 1.0 CB A:CYS503 3.3 20.8 1.0 CA A:CYS503 3.5 22.1 1.0 C3 A:402601 3.7 22.1 1.0 S4 A:SF4602 3.9 21.8 1.0 N A:CYS503 4.0 21.7 1.0 FE1 A:402601 4.0 23.8 1.0 O3 A:402601 4.0 23.3 1.0 C2 A:402601 4.1 22.7 1.0 S2 A:402601 4.1 23.0 1.0 SD A:MET497 4.7 24.8 1.0 C A:GLY502 4.7 22.8 1.0 SG A:CYS355 4.7 23.0 1.0 C A:CYS503 4.8 24.2 1.0 SG A:CYS300 4.8 23.1 1.0 CB A:CYS355 4.9 23.6 1.0 SG A:CYS499 4.9 24.3 1.0 C4 A:402601 5.0 25.0 1.0

Iron binding site 7 out of 40 in the [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:23.6 occ:1.00 FE1 A:SF4603 0.0 23.6 1.0 SG A:CYS193 2.3 23.4 1.0 S4 A:SF4603 2.3 23.4 1.0 S3 A:SF4603 2.3 22.3 1.0 S2 A:SF4603 2.3 23.0 1.0 FE2 A:SF4603 2.8 22.9 1.0 FE3 A:SF4603 2.8 23.7 1.0 FE4 A:SF4603 2.8 23.3 1.0 N A:CYS193 3.6 22.9 1.0 CB A:CYS193 3.7 21.7 1.0 N A:GLY194 3.8 21.9 1.0 S1 A:SF4603 3.9 25.2 1.0 CA A:CYS193 4.0 23.1 1.0 CG2 A:THR161 4.1 22.1 1.0 N A:GLN195 4.2 23.2 1.0 C A:CYS193 4.3 23.4 1.0 N A:LEU192 4.3 23.0 1.0 C A:LEU192 4.6 22.4 1.0 N A:LEU191 4.7 22.1 1.0 SG A:CYS196 4.7 23.5 1.0 SG A:CYS190 4.7 24.4 1.0 CB A:LEU191 4.7 22.8 1.0 CA A:GLY194 4.8 23.4 1.0 SG A:CYS157 4.8 23.8 1.0 CA A:LEU192 4.8 19.8 1.0 CB A:GLN195 4.9 22.9 1.0 C A:LEU191 4.9 21.3 1.0 C A:GLY194 4.9 24.7 1.0 N A:CYS196 5.0 22.1 1.0

Iron binding site 8 out of 40 in the [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:22.9 occ:1.00 FE2 A:SF4603 0.0 22.9 1.0 S3 A:SF4603 2.3 22.3 1.0 S4 A:SF4603 2.3 23.4 1.0 S1 A:SF4603 2.3 25.2 1.0 SG A:CYS157 2.3 23.8 1.0 FE4 A:SF4603 2.7 23.3 1.0 FE3 A:SF4603 2.7 23.7 1.0 FE1 A:SF4603 2.8 23.6 1.0 CB A:CYS157 3.2 21.6 1.0 S2 A:SF4603 3.9 23.0 1.0 CA A:CYS157 3.9 23.2 1.0 CB A:ALA165 4.1 23.2 1.0 OG1 A:THR163 4.1 25.3 1.0 OG1 A:THR161 4.3 22.2 1.0 N A:MET166 4.4 23.7 1.0 CG2 A:THR161 4.6 22.1 1.0 N A:ALA165 4.6 24.1 1.0 CB A:MET166 4.7 26.2 1.0 CA A:ALA165 4.7 24.9 1.0 SG A:CYS193 4.8 23.4 1.0 C A:ALA165 4.8 26.8 1.0 C A:CYS157 4.8 22.8 1.0 SG A:CYS196 4.8 23.5 1.0 SG A:CYS190 4.9 24.4 1.0 O A:CYS157 5.0 23.3 1.0

Iron binding site 9 out of 40 in the [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:23.7 occ:1.00 FE3 A:SF4603 0.0 23.7 1.0 S2 A:SF4603 2.3 23.0 1.0 SG A:CYS196 2.3 23.5 1.0 S1 A:SF4603 2.3 25.2 1.0 S4 A:SF4603 2.3 23.4 1.0 FE2 A:SF4603 2.7 22.9 1.0 FE4 A:SF4603 2.7 23.3 1.0 FE1 A:SF4603 2.8 23.6 1.0 CB A:CYS196 3.3 26.6 1.0 N A:CYS196 3.9 22.1 1.0 S3 A:SF4603 3.9 22.3 1.0 CA A:CYS196 4.2 23.2 1.0 CD1 A:LEU140 4.3 30.9 1.0 CE A:MET166 4.4 25.8 1.0 N A:GLY194 4.4 21.9 1.0 N A:GLN195 4.5 23.2 1.0 CA A:GLY194 4.7 23.4 1.0 SG A:CYS193 4.7 23.4 1.0 SG A:CYS190 4.7 24.4 1.0 SG A:CYS157 4.7 23.8 1.0 C A:GLY194 4.8 24.7 1.0 CB A:CYS157 4.8 21.6 1.0 C A:GLN195 5.0 20.1 1.0

Iron binding site 10 out of 40 in the [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of [Fefe]-Hydrogenase I From Clostridium Pasteurianum (Cpi), Variant G302S within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:23.3 occ:1.00 FE4 A:SF4603 0.0 23.3 1.0 S1 A:SF4603 2.3 25.2 1.0 SG A:CYS190 2.3 24.4 1.0 S3 A:SF4603 2.3 22.3 1.0 S2 A:SF4603 2.3 23.0 1.0 FE2 A:SF4603 2.7 22.9 1.0 FE3 A:SF4603 2.7 23.7 1.0 FE1 A:SF4603 2.8 23.6 1.0 CB A:CYS190 3.5 26.2 1.0 N A:LEU191 3.8 22.1 1.0 CA A:CYS190 3.8 23.2 1.0 N A:LEU192 3.9 23.0 1.0 S4 A:SF4603 3.9 23.4 1.0 CB A:ALA165 4.0 23.2 1.0 C A:CYS190 4.2 23.7 1.0 CD1 A:LEU140 4.5 30.9 1.0 CA A:LEU192 4.5 19.8 1.0 CD1 A:PHE185 4.7 24.0 1.0 N A:CYS193 4.8 22.9 1.0 CA A:LEU191 4.8 21.5 1.0 C A:LEU191 4.8 21.3 1.0 SG A:CYS157 4.8 23.8 1.0 SG A:CYS196 4.8 23.5 1.0 SG A:CYS193 5.0 23.4 1.0

C.Brocks, C.K.Das, J.Duan, E.Hofmann, M.Winkler, L.Schaefer, V.Engelbrecht, T.Happe. Intruder Protection: Manipulating the Pathways of Ros Diffusion in [Fefe]-Hydrogenases To Be Published.