Iron in PDB 6h63: Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor

All present enzymatic activity of Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor:
1.12.7.2;

The structure of Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor, PDB code: 6h63 was solved by J.Duan, M.Winkler, E.Hofmann, T.Happe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.61 / 2.08
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	91.020, 73.530, 104.140, 90.00, 97.66, 90.00
R / Rfree (%)	20.1 / 24.5

The structure of Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor also contains other interesting chemical elements:

Magnesium

(Mg)

3 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 Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor (pdb code 6h63). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 40 binding sites of Iron where determined in the Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor, PDB code: 6h63:
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 Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:43.0 occ:0.65 FE2 A:FU8601 0.0 43.0 0.7 C7 A:FU8601 1.8 34.7 0.7 C6 A:FU8601 1.9 28.1 0.7 C5 A:FU8601 2.0 31.0 0.7 S2 A:FU8601 2.3 38.7 0.7 S1 A:FU8601 2.3 43.7 0.7 FE1 A:FU8601 2.6 33.6 0.7 O5 A:FU8601 2.7 23.5 0.7 O7 A:FU8601 2.9 31.4 0.7 C2 A:FU8601 3.0 27.7 0.7 C1 A:FU8601 3.0 24.0 0.7 HG2 A:PRO324 3.0 34.3 1.0 N6 A:FU8601 3.1 21.6 0.7 HD2 A:PHE417 3.4 30.5 1.0 HD2 A:PRO324 3.6 33.5 1.0 C4 A:FU8601 3.6 29.0 0.7 C3 A:FU8601 3.7 27.2 0.7 HB2 A:PRO324 3.7 33.1 1.0 CG A:PRO324 3.8 28.6 1.0 HE3 A:LYS358 3.9 29.4 1.0 HB3 A:PHE417 4.0 32.4 1.0 HB2 A:CYS299 4.2 35.4 1.0 HZ1 A:LYS358 4.2 28.4 1.0 CD A:PRO324 4.2 27.9 1.0 CB A:PRO324 4.3 27.6 1.0 HD2 A:PRO231 4.3 34.8 1.0 CD2 A:PHE417 4.3 25.4 1.0 SG A:CYS503 4.6 30.9 1.0 O3 A:FU8601 4.6 28.1 0.7 HG3 A:PRO324 4.6 34.3 1.0 N4 A:FU8601 4.6 17.3 0.7 HG2 A:PRO231 4.6 39.8 1.0 HG21 A:ILE268 4.7 37.7 1.0 CE A:LYS358 4.7 24.5 1.0 NZ A:LYS358 4.7 23.7 1.0 HD3 A:PRO324 4.8 33.5 1.0 HB3 A:PRO324 4.8 33.1 1.0 HZ2 A:LYS358 4.8 28.4 1.0 HE2 A:LYS358 4.9 29.4 1.0 HG22 A:ILE268 4.9 37.7 1.0 HD3 A:PRO231 4.9 34.8 1.0 CB A:PHE417 4.9 27.0 1.0 CD A:PRO231 4.9 29.0 1.0 O A:CYS299 4.9 23.5 1.0 HE2 A:PHE417 5.0 32.0 1.0 HB1 A:ALA230 5.0 36.3 1.0

Iron binding site 2 out of 40 in the Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:33.6 occ:0.65 FE1 A:FU8601 0.0 33.6 0.7 C3 A:FU8601 1.7 27.2 0.7 C4 A:FU8601 1.8 29.0 0.7 C5 A:FU8601 1.9 31.0 0.7 S1 A:FU8601 2.3 43.7 0.7 S2 A:FU8601 2.3 38.7 0.7 SG A:CYS503 2.3 30.9 1.0 FE2 A:FU8601 2.6 43.0 0.7 O3 A:FU8601 3.0 28.1 0.7 N4 A:FU8601 3.0 17.3 0.7 O5 A:FU8601 3.1 23.5 0.7 HB3 A:CYS503 3.2 32.5 1.0 CB A:CYS503 3.3 27.1 1.0 C1 A:FU8601 3.3 24.0 0.7 C2 A:FU8601 3.3 27.7 0.7 HB2 A:CYS503 3.4 32.5 1.0 C7 A:FU8601 3.7 34.7 0.7 C6 A:FU8601 3.9 28.1 0.7 FE4 A:SF4602 4.1 25.9 1.0 HE3 A:LYS358 4.1 29.4 1.0 HD2 A:PRO231 4.1 34.8 1.0 HA2 A:GLY418 4.2 34.9 1.0 HB1 A:ALA230 4.3 36.3 1.0 S2 A:SF4602 4.4 22.4 1.0 HG2 A:PRO354 4.4 34.8 1.0 HD2 A:PRO354 4.5 35.2 1.0 HG3 A:PRO354 4.5 34.8 1.0 HE2 A:LYS358 4.6 29.4 1.0 CA A:CYS503 4.7 26.4 1.0 O7 A:FU8601 4.8 31.4 0.7 CE A:LYS358 4.8 24.5 1.0 N6 A:FU8601 4.8 21.6 0.7 CG A:PRO354 4.8 29.0 1.0 HB3 A:PHE417 4.9 32.4 1.0 HA A:CYS503 4.9 31.7 1.0 HG2 A:PRO231 4.9 39.8 1.0

Iron binding site 3 out of 40 in the Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:23.1 occ:1.00 FE1 A:SF4602 0.0 23.1 1.0 S2 A:SF4602 2.3 22.4 1.0 S3 A:SF4602 2.3 18.7 1.0 SG A:CYS355 2.3 31.5 1.0 S4 A:SF4602 2.3 16.6 1.0 FE4 A:SF4602 2.7 25.9 1.0 FE3 A:SF4602 2.7 25.5 1.0 FE2 A:SF4602 2.8 22.3 1.0 HB2 A:CYS355 2.9 34.2 1.0 CB A:CYS355 3.2 28.5 1.0 HB3 A:SER357 3.6 32.2 1.0 HD2 A:PRO301 3.8 32.3 1.0 HB3 A:CYS355 3.8 34.2 1.0 S1 A:SF4602 3.9 22.1 1.0 HG2 A:LYS358 4.0 28.1 1.0 O A:HOH702 4.0 18.1 1.0 HA A:CYS355 4.1 34.4 1.0 HG2 A:PRO301 4.2 37.1 1.0 CA A:CYS355 4.3 28.6 1.0 HE2 A:LYS358 4.3 29.4 1.0 H A:SER357 4.3 35.5 1.0 O3 A:FU8601 4.3 28.1 0.7 HB2 A:SER357 4.4 32.2 1.0 CB A:SER357 4.4 26.9 1.0 H A:GLY302 4.6 28.6 1.0 C3 A:FU8601 4.7 27.2 0.7 CD A:PRO301 4.7 26.9 1.0 SG A:CYS503 4.7 30.9 1.0 H A:LYS358 4.7 34.4 1.0 SG A:CYS499 4.7 24.4 1.0 SG A:CYS300 4.8 30.4 1.0 CG A:PRO301 4.8 31.0 1.0 HB3 A:ALA498 4.9 37.5 1.0 CG A:LYS358 4.9 23.4 1.0 HA A:CYS300 4.9 30.3 1.0 HA3 A:GLY506 4.9 27.5 1.0 HA A:CYS503 4.9 31.7 1.0 H A:THR356 5.0 28.6 1.0 H A:GLY507 5.0 31.3 1.0 HA2 A:GLY506 5.0 27.5 1.0

Iron binding site 4 out of 40 in the Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:22.3 occ:1.00 FE2 A:SF4602 0.0 22.3 1.0 S4 A:SF4602 2.3 16.6 1.0 S1 A:SF4602 2.3 22.1 1.0 S3 A:SF4602 2.3 18.7 1.0 SG A:CYS499 2.3 24.4 1.0 FE3 A:SF4602 2.7 25.5 1.0 FE4 A:SF4602 2.8 25.9 1.0 FE1 A:SF4602 2.8 23.1 1.0 HB2 A:CYS499 3.0 31.7 1.0 H A:CYS499 3.2 32.9 1.0 CB A:CYS499 3.3 26.4 1.0 HA2 A:GLY506 3.4 27.5 1.0 HB3 A:ALA498 3.5 37.5 1.0 N A:CYS499 3.8 27.4 1.0 HA A:CYS503 3.8 31.7 1.0 S2 A:SF4602 3.9 22.4 1.0 HB3 A:CYS499 4.0 31.7 1.0 HA3 A:GLY506 4.1 27.5 1.0 CA A:CYS499 4.1 33.8 1.0 O A:HOH702 4.2 18.1 1.0 CA A:GLY506 4.2 22.9 1.0 H A:ALA498 4.4 33.2 1.0 CB A:ALA498 4.5 31.2 1.0 H A:GLY507 4.5 31.3 1.0 HB2 A:CYS193 4.6 24.5 1.0 SG A:CYS355 4.7 31.5 1.0 C A:ALA498 4.7 31.2 1.0 HB2 A:CYS355 4.7 34.2 1.0 HA A:CYS499 4.7 40.5 1.0 CA A:CYS503 4.8 26.4 1.0 SG A:CYS300 4.9 30.4 1.0 N A:ALA498 4.9 27.7 1.0 HE21 A:GLN195 4.9 33.8 1.0 HB1 A:ALA498 4.9 37.5 1.0 SG A:CYS503 4.9 30.9 1.0 CA A:ALA498 4.9 29.9 1.0 HA A:CYS193 5.0 29.7 1.0

Iron binding site 5 out of 40 in the Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:25.5 occ:1.00 FE3 A:SF4602 0.0 25.5 1.0 S4 A:SF4602 2.3 16.6 1.0 S2 A:SF4602 2.3 22.4 1.0 SG A:CYS300 2.3 30.4 1.0 S1 A:SF4602 2.3 22.1 1.0 FE2 A:SF4602 2.7 22.3 1.0 FE1 A:SF4602 2.7 23.1 1.0 FE4 A:SF4602 2.8 25.9 1.0 HB3 A:ALA498 3.1 37.5 1.0 H A:ALA498 3.2 33.2 1.0 HB2 A:CYS300 3.4 29.6 1.0 CB A:CYS300 3.5 24.6 1.0 H A:GLY302 3.6 28.6 1.0 HA A:CYS300 3.6 30.3 1.0 HD2 A:PRO301 3.7 32.3 1.0 CB A:ALA498 3.9 31.2 1.0 HB2 A:ALA498 3.9 37.5 1.0 S3 A:SF4602 3.9 18.7 1.0 H A:CYS499 3.9 32.9 1.0 N A:ALA498 4.0 27.7 1.0 CA A:CYS300 4.0 25.3 1.0 HA3 A:GLY302 4.1 34.5 1.0 HB3 A:CYS300 4.3 29.6 1.0 N A:GLY302 4.4 23.8 1.0 HA A:MET497 4.4 33.5 1.0 C A:CYS300 4.5 24.0 1.0 CA A:ALA498 4.5 29.9 1.0 H A:TRP303 4.5 30.1 1.0 CD A:PRO301 4.6 26.9 1.0 HB1 A:ALA498 4.6 37.5 1.0 SG A:CYS499 4.7 24.4 1.0 N A:CYS499 4.7 27.4 1.0 N A:PRO301 4.7 25.7 1.0 CA A:GLY302 4.7 28.7 1.0 SD A:MET497 4.7 32.2 1.0 HG2 A:PRO301 4.8 37.1 1.0 SG A:CYS503 4.8 30.9 1.0 HB3 A:MET497 4.8 36.6 1.0 SG A:CYS355 4.9 31.5 1.0 HB3 A:SER357 4.9 32.2 1.0

Iron binding site 6 out of 40 in the Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:25.9 occ:1.00 FE4 A:SF4602 0.0 25.9 1.0 S3 A:SF4602 2.3 18.7 1.0 S1 A:SF4602 2.3 22.1 1.0 S2 A:SF4602 2.3 22.4 1.0 SG A:CYS503 2.3 30.9 1.0 FE1 A:SF4602 2.7 23.1 1.0 FE2 A:SF4602 2.8 22.3 1.0 FE3 A:SF4602 2.8 25.5 1.0 HA A:CYS503 2.9 31.7 1.0 CB A:CYS503 3.4 27.1 1.0 CA A:CYS503 3.5 26.4 1.0 HB3 A:CYS503 3.7 32.5 1.0 C3 A:FU8601 3.9 27.2 0.7 S4 A:SF4602 3.9 16.6 1.0 N A:CYS503 4.1 23.5 1.0 FE1 A:FU8601 4.1 33.6 0.7 HB2 A:CYS355 4.1 34.2 1.0 HB2 A:CYS503 4.2 32.5 1.0 H A:CYS503 4.2 28.2 1.0 S2 A:FU8601 4.2 38.7 0.7 O3 A:FU8601 4.3 28.1 0.7 HG2 A:PRO354 4.6 34.8 1.0 SD A:MET497 4.6 32.2 1.0 HB2 A:CYS499 4.7 31.7 1.0 C2 A:FU8601 4.7 27.7 0.7 HB2 A:CYS300 4.7 29.6 1.0 SG A:CYS300 4.8 30.4 1.0 C A:GLY502 4.8 26.2 1.0 SG A:CYS355 4.8 31.5 1.0 H A:CYS499 4.8 32.9 1.0 C A:CYS503 4.8 22.5 1.0 HA A:CYS300 4.9 30.3 1.0 HD2 A:PRO301 4.9 32.3 1.0 HA3 A:GLY506 4.9 27.5 1.0 CB A:CYS355 4.9 28.5 1.0 SG A:CYS499 5.0 24.4 1.0 HA2 A:GLY506 5.0 27.5 1.0

Iron binding site 7 out of 40 in the Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:27.1 occ:1.00 FE1 A:SF4603 0.0 27.1 1.0 S2 A:SF4603 2.3 30.0 1.0 SG A:CYS193 2.3 30.4 1.0 S4 A:SF4603 2.3 30.1 0.9 S3 A:SF4603 2.3 31.8 1.0 FE4 A:SF4603 2.7 30.4 1.0 FE3 A:SF4603 2.7 24.2 0.9 FE2 A:SF4603 2.8 26.1 1.0 H A:CYS193 2.8 31.5 1.0 HG21 A:THR161 3.2 32.8 1.0 H A:GLY194 3.2 28.4 1.0 H A:GLN195 3.5 31.0 1.0 N A:CYS193 3.5 26.2 1.0 CB A:CYS193 3.6 20.4 1.0 HB3 A:CYS193 3.8 24.5 1.0 N A:GLY194 3.8 23.6 1.0 HB2 A:LEU191 3.8 35.0 1.0 HB2 A:GLN195 3.9 29.2 1.0 S1 A:SF4603 3.9 30.6 1.0 H A:LEU191 3.9 26.0 1.0 CA A:CYS193 4.0 24.8 1.0 H A:LEU192 4.0 27.9 1.0 CG2 A:THR161 4.0 27.3 1.0 HG23 A:THR161 4.1 32.8 1.0 H A:CYS196 4.2 25.0 1.0 N A:GLN195 4.3 25.8 1.0 C A:CYS193 4.3 22.7 1.0 N A:LEU192 4.3 23.3 1.0 HG22 A:THR161 4.4 32.8 1.0 HB2 A:CYS193 4.4 24.5 1.0 C A:LEU192 4.6 26.6 1.0 HA A:LEU192 4.6 29.4 1.0 N A:LEU191 4.7 21.7 1.0 CB A:LEU191 4.7 29.2 1.0 SG A:CYS196 4.7 25.2 1.0 SG A:CYS190 4.7 28.1 1.0 CB A:GLN195 4.8 24.3 1.0 CA A:LEU192 4.8 24.5 1.0 CA A:GLY194 4.8 26.4 1.0 HG A:LEU191 4.8 30.1 1.0 SG A:CYS157 4.8 23.6 1.0 HA A:CYS157 4.9 20.8 1.0 HG2 A:GLN195 4.9 33.6 1.0 HA2 A:GLY194 4.9 31.7 1.0 HA A:CYS193 4.9 29.7 1.0 C A:LEU191 4.9 25.1 1.0 HD12 A:LEU191 5.0 28.9 1.0

Iron binding site 8 out of 40 in the Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:26.1 occ:1.00 FE2 A:SF4603 0.0 26.1 1.0 S4 A:SF4603 2.3 30.1 0.9 SG A:CYS157 2.3 23.6 1.0 S3 A:SF4603 2.3 31.8 1.0 S1 A:SF4603 2.3 30.6 1.0 FE4 A:SF4603 2.8 30.4 1.0 FE3 A:SF4603 2.8 24.2 0.9 FE1 A:SF4603 2.8 27.1 1.0 HB3 A:ALA165 3.1 34.3 1.0 HB2 A:CYS157 3.1 23.2 1.0 CB A:CYS157 3.3 19.3 1.0 HA A:CYS157 3.7 20.8 1.0 HG21 A:THR161 3.7 32.8 1.0 H A:MET166 3.8 35.0 1.0 S2 A:SF4603 3.9 30.0 1.0 HG1 A:THR163 4.0 31.4 1.0 H A:ALA165 4.0 37.8 1.0 CB A:ALA165 4.0 28.6 1.0 CA A:CYS157 4.0 17.3 1.0 HB2 A:MET166 4.1 32.5 1.0 HB3 A:CYS157 4.1 23.2 1.0 HG1 A:THR161 4.1 25.2 1.0 OG1 A:THR161 4.2 21.0 1.0 OG1 A:THR163 4.2 26.1 1.0 HG23 A:THR161 4.4 32.8 1.0 HB2 A:ALA165 4.4 34.3 1.0 N A:MET166 4.4 29.2 1.0 CG2 A:THR161 4.4 27.3 1.0 HB1 A:ALA165 4.5 34.3 1.0 HB3 A:CYS196 4.5 35.4 1.0 HB3 A:MET166 4.6 32.5 1.0 H A:LEU191 4.6 26.0 1.0 N A:ALA165 4.6 31.5 1.0 HA A:CYS190 4.7 38.3 1.0 CB A:MET166 4.7 27.1 1.0 SG A:CYS193 4.8 30.4 1.0 CA A:ALA165 4.8 31.8 1.0 SG A:CYS196 4.9 25.2 1.0 C A:CYS157 4.9 26.8 1.0 CB A:THR161 4.9 26.0 1.0 SG A:CYS190 4.9 28.1 1.0 C A:ALA165 4.9 32.2 1.0 O A:CYS157 5.0 26.7 1.0 H A:CYS196 5.0 25.0 1.0

Iron binding site 9 out of 40 in the Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:24.2 occ:0.93 FE3 A:SF4603 0.0 24.2 0.9 S2 A:SF4603 2.3 30.0 1.0 S4 A:SF4603 2.3 30.1 0.9 SG A:CYS196 2.3 25.2 1.0 S1 A:SF4603 2.3 30.6 1.0 FE1 A:SF4603 2.7 27.1 1.0 FE4 A:SF4603 2.8 30.4 1.0 FE2 A:SF4603 2.8 26.1 1.0 H A:CYS196 3.1 25.0 1.0 HB3 A:CYS196 3.1 35.4 1.0 CB A:CYS196 3.3 29.5 1.0 H A:GLY194 3.8 28.4 1.0 HE2 A:MET166 3.8 27.3 1.0 HD11 A:LEU140 3.9 38.1 1.0 N A:CYS196 3.9 20.9 1.0 S3 A:SF4603 3.9 31.8 1.0 HB2 A:CYS196 4.1 35.4 1.0 HB2 A:CYS157 4.1 23.2 1.0 HB2 A:MET166 4.1 32.5 1.0 H A:GLN195 4.2 31.0 1.0 HD13 A:LEU140 4.2 38.1 1.0 CA A:CYS196 4.2 24.7 1.0 HA2 A:GLY194 4.3 31.7 1.0 CD1 A:LEU140 4.5 31.8 1.0 N A:GLY194 4.5 23.6 1.0 N A:GLN195 4.5 25.8 1.0 SG A:CYS193 4.6 30.4 1.0 CE A:MET166 4.7 22.7 1.0 HE3 A:MET166 4.7 27.3 1.0 SG A:CYS157 4.7 23.6 1.0 H A:CYS193 4.7 31.5 1.0 HB2 A:GLN195 4.7 29.2 1.0 SG A:CYS190 4.7 28.1 1.0 CA A:GLY194 4.8 26.4 1.0 HA A:CYS196 4.8 29.7 1.0 CB A:CYS157 4.9 19.3 1.0 C A:GLY194 4.9 30.3 1.0 HD12 A:LEU140 4.9 38.1 1.0 C A:GLN195 5.0 21.8 1.0 HB3 A:ALA165 5.0 34.3 1.0 H A:ILE197 5.0 32.6 1.0

Iron binding site 10 out of 40 in the Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Semisynthetic [Fefe]-Hydrogenase Cpi with Ethanedithiolate [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:30.4 occ:1.00 FE4 A:SF4603 0.0 30.4 1.0 S3 A:SF4603 2.3 31.8 1.0 SG A:CYS190 2.3 28.1 1.0 S1 A:SF4603 2.3 30.6 1.0 S2 A:SF4603 2.3 30.0 1.0 FE1 A:SF4603 2.7 27.1 1.0 FE2 A:SF4603 2.8 26.1 1.0 FE3 A:SF4603 2.8 24.2 0.9 H A:LEU192 3.0 27.9 1.0 H A:LEU191 3.1 26.0 1.0 HA A:CYS190 3.4 38.3 1.0 CB A:CYS190 3.5 34.2 1.0 HB3 A:ALA165 3.5 34.3 1.0 HB2 A:CYS190 3.6 41.0 1.0 N A:LEU191 3.7 21.7 1.0 HD11 A:LEU140 3.8 38.1 1.0 N A:LEU192 3.8 23.3 1.0 CA A:CYS190 3.9 31.9 1.0 H A:CYS193 3.9 31.5 1.0 HA A:LEU192 3.9 29.4 1.0 S4 A:SF4603 3.9 30.1 0.9 HD2 A:PHE185 4.0 41.5 1.0 HB1 A:ALA165 4.1 34.3 1.0 C A:CYS190 4.2 26.7 1.0 CB A:ALA165 4.2 28.6 1.0 HB3 A:CYS190 4.3 41.0 1.0 CA A:LEU192 4.4 24.5 1.0 HD23 A:LEU192 4.4 33.1 1.0 H A:GLY194 4.5 28.4 1.0 HB2 A:ALA165 4.5 34.3 1.0 CD1 A:LEU140 4.6 31.8 1.0 N A:CYS193 4.6 26.2 1.0 HD12 A:LEU140 4.7 38.1 1.0 HB2 A:LEU191 4.7 35.0 1.0 CD2 A:PHE185 4.7 34.6 1.0 CA A:LEU191 4.7 26.3 1.0 C A:LEU191 4.7 25.1 1.0 HE2 A:PHE185 4.8 37.3 1.0 HD13 A:LEU140 4.8 38.1 1.0 SG A:CYS196 4.8 25.2 1.0 SG A:CYS157 4.9 23.6 1.0 SG A:CYS193 4.9 30.4 1.0 HB3 A:PHE185 5.0 32.0 1.0 HG21 A:THR161 5.0 32.8 1.0

J.Duan, S.Mebs, K.Laun, F.Wittkamp, J.Heberle, T.Happe, E.Hofmann, U.-P.Apfel, M.Winkler, M.Senger, M.Haumann, S.Stripp. Geometry of the Catalytic Active Site in [Fefe]-Hydrogenase Is Determined By Hydrogen Bonding and Proton Transfer Acs Catalysis 2019.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.9B02203