Iron in PDB 5oef: Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Diselenato- Bridged [2FE] Cofactor

All present enzymatic activity of Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Diselenato- Bridged [2FE] Cofactor:
1.12.7.2;

The structure of Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Diselenato- Bridged [2FE] Cofactor, PDB code: 5oef was solved by L.Kertess, J.Esselborn, T.Happe, E.Hofmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.46 / 2.05
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	90.350, 72.880, 103.100, 90.00, 98.70, 90.00
R / Rfree (%)	23.2 / 26.9

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

Magnesium

(Mg)

5 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 Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Diselenato- Bridged [2FE] Cofactor (pdb code 5oef). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 40 binding sites of Iron where determined in the Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Diselenato- Bridged [2FE] Cofactor, PDB code: 5oef:
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 Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Diselenato- Bridged [2FE] Cofactor


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Diselenato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:34.8 occ:0.62 FE2 A:9SQ601 0.0 34.8 0.6 C7 A:9SQ601 1.8 32.4 0.6 C5 A:9SQ601 1.9 34.0 0.6 C6 A:9SQ601 1.9 29.5 0.6 SE1 A:9SQ601 2.3 37.0 0.6 SE2 A:9SQ601 2.4 37.8 0.6 FE1 A:9SQ601 2.6 34.7 0.6 O5 A:9SQ601 2.6 29.6 0.6 O7 A:9SQ601 2.9 33.2 0.6 N6 A:9SQ601 3.0 26.6 0.6 HG2 A:PRO324 3.2 32.4 1.0 N1 A:9SQ601 3.4 32.2 0.6 HD2 A:PHE417 3.4 31.9 1.0 C1 A:9SQ601 3.5 32.3 0.6 C2 A:9SQ601 3.5 30.7 0.6 HB2 A:PRO324 3.6 35.4 1.0 C4 A:9SQ601 3.6 32.6 0.6 HD2 A:PRO324 3.7 35.1 1.0 C3 A:9SQ601 3.7 30.6 0.6 CG A:PRO324 4.0 27.0 1.0 HE3 A:LYS358 4.0 29.6 1.0 HD2 A:PRO231 4.0 38.4 1.0 HB3 A:PHE417 4.1 34.0 1.0 CB A:PRO324 4.2 29.5 1.0 HB2 A:CYS299 4.3 35.3 1.0 CD2 A:PHE417 4.3 26.6 1.0 CD A:PRO324 4.3 29.2 1.0 HZ2 A:LYS358 4.4 19.9 1.0 HG2 A:PRO231 4.5 37.1 1.0 N4 A:9SQ601 4.6 27.3 0.6 HG21 A:ILE268 4.6 36.4 1.0 O3 A:9SQ601 4.7 33.9 0.6 HZ3 A:LYS358 4.7 19.9 1.0 HB1 A:ALA230 4.7 37.6 1.0 CD A:PRO231 4.7 32.0 1.0 HD3 A:PRO231 4.8 38.4 1.0 HB3 A:PRO324 4.8 35.4 1.0 HG3 A:PRO324 4.8 32.4 1.0 HG22 A:ILE268 4.8 36.4 1.0 CE A:LYS358 4.8 24.6 1.0 SG A:CYS503 4.8 31.0 1.0 NZ A:LYS358 4.8 16.6 1.0 HE2 A:PHE417 4.9 32.5 1.0 CB A:PHE417 5.0 28.4 1.0 HD3 A:PRO324 5.0 35.1 1.0

Iron binding site 2 out of 40 in the Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Diselenato- Bridged [2FE] Cofactor


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Diselenato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:34.7 occ:0.62 FE1 A:9SQ601 0.0 34.7 0.6 C3 A:9SQ601 1.7 30.6 0.6 C5 A:9SQ601 1.8 34.0 0.6 C4 A:9SQ601 1.8 32.6 0.6 SE1 A:9SQ601 2.3 37.0 0.6 SE2 A:9SQ601 2.3 37.8 0.6 FE2 A:9SQ601 2.6 34.8 0.6 SG A:CYS503 2.6 31.0 1.0 O5 A:9SQ601 2.9 29.6 0.6 O3 A:9SQ601 2.9 33.9 0.6 N4 A:9SQ601 3.0 27.3 0.6 HB3 A:CYS503 3.2 37.4 1.0 CB A:CYS503 3.3 31.1 1.0 HB2 A:CYS503 3.4 37.4 1.0 C1 A:9SQ601 3.4 32.3 0.6 C2 A:9SQ601 3.5 30.7 0.6 N1 A:9SQ601 3.8 32.2 0.6 C7 A:9SQ601 3.9 32.4 0.6 C6 A:9SQ601 3.9 29.5 0.6 FE4 A:SF4602 4.0 26.9 1.0 HE3 A:LYS358 4.0 29.6 1.0 HD2 A:PRO231 4.1 38.4 1.0 HB1 A:ALA230 4.1 37.6 1.0 HA2 A:GLY418 4.2 35.1 1.0 HD2 A:PRO354 4.4 36.1 1.0 S2 A:SF4602 4.4 15.2 1.0 HG2 A:PRO354 4.4 31.2 1.0 HG3 A:PRO354 4.5 31.2 1.0 CG A:PRO354 4.8 26.0 1.0 HG2 A:PRO231 4.8 37.1 1.0 CA A:CYS503 4.8 26.8 1.0 O7 A:9SQ601 4.8 33.2 0.6 N6 A:9SQ601 4.8 26.6 0.6 HB3 A:PHE417 4.9 34.0 1.0 CE A:LYS358 4.9 24.6 1.0 CD A:PRO354 4.9 30.1 1.0 CB A:ALA230 5.0 31.3 1.0 HE2 A:LYS358 5.0 29.6 1.0 HB2 A:ALA230 5.0 37.6 1.0

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Diselenato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:27.1 occ:1.00 FE1 A:SF4602 0.0 27.1 1.0 SG A:CYS355 2.3 27.9 1.0 S2 A:SF4602 2.3 15.2 1.0 S3 A:SF4602 2.3 12.6 1.0 S4 A:SF4602 2.3 12.0 1.0 HB2 A:CYS355 2.7 35.1 1.0 FE4 A:SF4602 2.7 26.9 1.0 FE3 A:SF4602 2.7 26.2 1.0 FE2 A:SF4602 2.7 22.3 1.0 CB A:CYS355 3.1 29.2 1.0 HB3 A:SER357 3.7 34.7 1.0 HB3 A:CYS355 3.7 35.1 1.0 O A:HOH727 3.9 17.2 1.0 S1 A:SF4602 3.9 17.7 1.0 HD2 A:PRO301 3.9 33.3 1.0 HG2 A:LYS358 3.9 31.4 1.0 HA A:CYS355 4.0 33.3 1.0 O3 A:9SQ601 4.0 33.9 0.6 CA A:CYS355 4.2 27.7 1.0 HE2 A:LYS358 4.2 29.6 1.0 HG2 A:PRO301 4.3 33.3 1.0 H A:SER357 4.4 36.1 1.0 HB2 A:SER357 4.4 34.7 1.0 CB A:SER357 4.5 28.9 1.0 C3 A:9SQ601 4.6 30.6 0.6 H A:LYS358 4.6 31.0 1.0 H A:GLY302 4.7 30.0 1.0 SG A:CYS499 4.7 21.8 1.0 CD A:PRO301 4.8 27.7 1.0 CG A:LYS358 4.8 26.2 1.0 HA2 A:GLY506 4.8 22.3 1.0 SG A:CYS300 4.9 31.2 1.0 SG A:CYS503 4.9 31.0 1.0 H A:GLY507 4.9 32.2 1.0 HA A:CYS300 4.9 25.4 1.0 HA3 A:GLY506 4.9 22.3 1.0 HA A:CYS503 4.9 32.2 1.0 HG3 A:LYS358 4.9 31.4 1.0 H A:THR356 4.9 28.9 1.0 CG A:PRO301 5.0 27.8 1.0 HG2 A:PRO354 5.0 31.2 1.0 HB3 A:ALA498 5.0 35.4 1.0

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Diselenato- Bridged [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 S1 A:SF4602 2.3 17.7 1.0 S4 A:SF4602 2.3 12.0 1.0 S3 A:SF4602 2.3 12.6 1.0 SG A:CYS499 2.3 21.8 1.0 FE3 A:SF4602 2.7 26.2 1.0 FE4 A:SF4602 2.7 26.9 1.0 FE1 A:SF4602 2.7 27.1 1.0 HB2 A:CYS499 3.0 32.5 1.0 H A:CYS499 3.1 34.8 1.0 CB A:CYS499 3.3 27.1 1.0 HA2 A:GLY506 3.4 22.3 1.0 HB3 A:ALA498 3.6 35.4 1.0 N A:CYS499 3.7 29.0 1.0 HA A:CYS503 3.8 32.2 1.0 S2 A:SF4602 3.9 15.2 1.0 HB3 A:CYS499 4.0 32.5 1.0 CA A:CYS499 4.1 29.0 1.0 HA3 A:GLY506 4.2 22.3 1.0 CA A:GLY506 4.2 18.6 1.0 O A:HOH727 4.2 17.2 1.0 H A:ALA498 4.3 39.6 1.0 H A:GLY507 4.4 32.2 1.0 CB A:ALA498 4.5 29.5 1.0 HB2 A:CYS193 4.5 27.1 1.0 HB2 A:CYS355 4.6 35.1 1.0 SG A:CYS355 4.7 27.9 1.0 CA A:CYS503 4.7 26.8 1.0 C A:ALA498 4.7 28.3 1.0 HA A:CYS499 4.7 34.8 1.0 SG A:CYS300 4.8 31.2 1.0 N A:ALA498 4.8 33.0 1.0 SG A:CYS503 4.8 31.0 1.0 HE21 A:GLN195 4.9 30.5 1.0 CA A:ALA498 4.9 25.9 1.0 O A:GLY502 5.0 18.7 1.0 HB1 A:ALA498 5.0 35.4 1.0 HA A:CYS193 5.0 30.3 1.0 N A:GLY506 5.0 23.4 1.0

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Diselenato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:26.2 occ:1.00 FE3 A:SF4602 0.0 26.2 1.0 S4 A:SF4602 2.3 12.0 1.0 S1 A:SF4602 2.3 17.7 1.0 S2 A:SF4602 2.3 15.2 1.0 SG A:CYS300 2.3 31.2 1.0 FE2 A:SF4602 2.7 22.3 1.0 FE1 A:SF4602 2.7 27.1 1.0 FE4 A:SF4602 2.7 26.9 1.0 HB3 A:ALA498 3.2 35.4 1.0 H A:ALA498 3.2 39.6 1.0 HB2 A:CYS300 3.4 29.9 1.0 CB A:CYS300 3.4 24.9 1.0 HA A:CYS300 3.5 25.4 1.0 H A:GLY302 3.5 30.0 1.0 HD2 A:PRO301 3.7 33.3 1.0 S3 A:SF4602 3.9 12.6 1.0 CA A:CYS300 3.9 21.1 1.0 CB A:ALA498 4.0 29.5 1.0 HB2 A:ALA498 4.0 35.4 1.0 H A:CYS499 4.0 34.8 1.0 N A:ALA498 4.0 33.0 1.0 HA3 A:GLY302 4.1 31.7 1.0 HB3 A:CYS300 4.2 29.9 1.0 N A:GLY302 4.3 25.0 1.0 HA A:MET497 4.4 34.6 1.0 C A:CYS300 4.4 22.9 1.0 H A:TRP303 4.4 32.1 1.0 CD A:PRO301 4.5 27.7 1.0 CA A:ALA498 4.6 25.9 1.0 N A:PRO301 4.6 27.1 1.0 SG A:CYS499 4.7 21.8 1.0 CA A:GLY302 4.7 26.4 1.0 N A:CYS499 4.7 29.0 1.0 HB1 A:ALA498 4.7 35.4 1.0 HB3 A:MET497 4.8 34.2 1.0 HG2 A:PRO301 4.8 33.3 1.0 SG A:CYS355 4.8 27.9 1.0 SG A:CYS503 4.8 31.0 1.0 SD A:MET497 4.9 30.7 1.0 HB3 A:SER357 4.9 34.7 1.0 C2 A:9SQ601 4.9 30.7 0.6

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Diselenato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:26.9 occ:1.00 FE4 A:SF4602 0.0 26.9 1.0 S3 A:SF4602 2.3 12.6 1.0 S2 A:SF4602 2.3 15.2 1.0 S1 A:SF4602 2.3 17.7 1.0 SG A:CYS503 2.3 31.0 1.0 FE1 A:SF4602 2.7 27.1 1.0 FE2 A:SF4602 2.7 22.3 1.0 FE3 A:SF4602 2.7 26.2 1.0 HA A:CYS503 3.0 32.2 1.0 CB A:CYS503 3.3 31.1 1.0 HB3 A:CYS503 3.3 37.4 1.0 CA A:CYS503 3.6 26.8 1.0 C3 A:9SQ601 3.8 30.6 0.6 S4 A:SF4602 3.9 12.0 1.0 O3 A:9SQ601 3.9 33.9 0.6 FE1 A:9SQ601 4.0 34.7 0.6 HB2 A:CYS355 4.1 35.1 1.0 N A:CYS503 4.1 25.9 1.0 C2 A:9SQ601 4.1 30.7 0.6 HB2 A:CYS503 4.2 37.4 1.0 SE2 A:9SQ601 4.2 37.8 0.6 H A:CYS503 4.2 31.1 1.0 HG2 A:PRO354 4.5 31.2 1.0 HB2 A:CYS300 4.6 29.9 1.0 SD A:MET497 4.7 30.7 1.0 HB2 A:CYS499 4.7 32.5 1.0 SG A:CYS300 4.7 31.2 1.0 HA A:CYS300 4.8 25.4 1.0 H A:CYS499 4.8 34.8 1.0 C A:GLY502 4.8 27.0 1.0 SG A:CYS355 4.8 27.9 1.0 CB A:CYS355 4.9 29.2 1.0 HB3 A:MET497 4.9 34.2 1.0 HA2 A:GLY506 4.9 22.3 1.0 C A:CYS503 4.9 21.1 1.0 HD2 A:PRO301 4.9 33.3 1.0 SG A:CYS499 5.0 21.8 1.0 HA3 A:GLY506 5.0 22.3 1.0

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Diselenato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:23.8 occ:1.00 FE1 A:SF4603 0.0 23.8 1.0 SG A:CYS193 2.2 34.0 1.0 S2 A:SF4603 2.3 30.9 1.0 S4 A:SF4603 2.3 32.4 1.0 S3 A:SF4603 2.3 34.3 1.0 FE4 A:SF4603 2.7 30.3 1.0 FE3 A:SF4603 2.7 31.1 1.0 FE2 A:SF4603 2.8 24.1 1.0 H A:CYS193 2.8 35.0 1.0 HG21 A:THR161 3.0 32.9 1.0 H A:GLY194 3.3 31.6 1.0 H A:GLN195 3.4 28.8 1.0 N A:CYS193 3.5 29.2 1.0 CB A:CYS193 3.5 22.6 1.0 HB3 A:CYS193 3.7 27.1 1.0 HB2 A:GLN195 3.8 29.7 1.0 N A:GLY194 3.8 26.3 1.0 HB2 A:LEU191 3.8 27.9 1.0 S1 A:SF4603 3.9 29.1 1.0 CG2 A:THR161 3.9 27.4 1.0 CA A:CYS193 3.9 25.2 1.0 H A:LEU191 4.0 32.2 1.0 HG23 A:THR161 4.0 32.9 1.0 H A:LEU192 4.1 31.7 1.0 H A:CYS196 4.1 23.0 1.0 N A:GLN195 4.2 24.0 1.0 C A:CYS193 4.2 20.8 1.0 HG22 A:THR161 4.3 32.9 1.0 HB2 A:CYS193 4.3 27.1 1.0 N A:LEU192 4.4 26.4 1.0 C A:LEU192 4.5 26.4 1.0 HA A:LEU192 4.6 26.6 1.0 CB A:GLN195 4.6 24.7 1.0 N A:LEU191 4.7 26.9 1.0 CB A:LEU191 4.7 23.3 1.0 SG A:CYS196 4.7 22.3 1.0 HA A:CYS157 4.8 26.9 1.0 SG A:CYS190 4.8 25.2 1.0 CA A:LEU192 4.8 22.2 1.0 CA A:GLY194 4.8 24.3 1.0 HG2 A:GLN195 4.8 31.3 1.0 SG A:CYS157 4.8 26.3 1.0 HA A:CYS193 4.8 30.3 1.0 C A:LEU191 4.9 27.6 1.0 HA2 A:GLY194 4.9 29.2 1.0 HD12 A:LEU191 4.9 29.3 1.0 HG A:LEU191 4.9 35.6 1.0 N A:CYS196 4.9 19.1 1.0 C A:GLY194 5.0 27.1 1.0 CA A:GLN195 5.0 23.7 1.0

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Diselenato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:24.1 occ:1.00 FE2 A:SF4603 0.0 24.1 1.0 SG A:CYS157 2.3 26.3 1.0 S1 A:SF4603 2.3 29.1 1.0 S3 A:SF4603 2.3 34.3 1.0 S4 A:SF4603 2.3 32.4 1.0 FE4 A:SF4603 2.7 30.3 1.0 FE3 A:SF4603 2.7 31.1 1.0 FE1 A:SF4603 2.8 23.8 1.0 HB2 A:CYS157 3.0 27.2 1.0 HB3 A:ALA165 3.1 37.8 1.0 CB A:CYS157 3.2 22.6 1.0 HA A:CYS157 3.6 26.9 1.0 HG21 A:THR161 3.7 32.9 1.0 H A:MET166 3.8 32.0 1.0 S2 A:SF4603 3.9 30.9 1.0 H A:ALA165 3.9 37.0 1.0 HG1 A:THR163 4.0 28.9 1.0 CA A:CYS157 4.0 22.4 1.0 HB3 A:CYS157 4.0 27.2 1.0 HG1 A:THR161 4.0 31.0 1.0 CB A:ALA165 4.0 31.5 1.0 OG1 A:THR161 4.0 25.8 1.0 HB2 A:MET166 4.0 29.4 1.0 OG1 A:THR163 4.1 24.1 1.0 HB2 A:ALA165 4.3 37.8 1.0 N A:MET166 4.4 26.7 1.0 HG23 A:THR161 4.4 32.9 1.0 CG2 A:THR161 4.4 27.4 1.0 HB3 A:CYS196 4.5 27.9 1.0 HB1 A:ALA165 4.5 37.8 1.0 N A:ALA165 4.5 30.8 1.0 H A:LEU191 4.5 32.2 1.0 HB3 A:MET166 4.6 29.4 1.0 HA A:CYS190 4.7 30.1 1.0 CA A:ALA165 4.7 24.5 1.0 CB A:MET166 4.7 24.5 1.0 SG A:CYS193 4.7 34.0 1.0 CB A:THR161 4.8 25.6 1.0 C A:CYS157 4.8 27.4 1.0 SG A:CYS196 4.8 22.3 1.0 O A:CYS157 4.8 27.4 1.0 H A:CYS196 4.9 23.0 1.0 SG A:CYS190 4.9 25.2 1.0 HE2 A:MET166 4.9 32.4 1.0 C A:ALA165 4.9 25.4 1.0

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Diselenato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:31.1 occ:1.00 FE3 A:SF4603 0.0 31.1 1.0 S4 A:SF4603 2.3 32.4 1.0 S1 A:SF4603 2.3 29.1 1.0 S2 A:SF4603 2.3 30.9 1.0 SG A:CYS196 2.3 22.3 1.0 FE1 A:SF4603 2.7 23.8 1.0 FE2 A:SF4603 2.7 24.1 1.0 FE4 A:SF4603 2.8 30.3 1.0 H A:CYS196 3.1 23.0 1.0 HB3 A:CYS196 3.1 27.9 1.0 CB A:CYS196 3.3 23.2 1.0 HE2 A:MET166 3.6 32.4 1.0 HD11 A:LEU140 3.7 37.0 1.0 H A:GLY194 3.8 31.6 1.0 N A:CYS196 3.8 19.1 1.0 S3 A:SF4603 3.9 34.3 1.0 HB2 A:CYS196 4.1 27.9 1.0 HB2 A:CYS157 4.1 27.2 1.0 HB2 A:MET166 4.1 29.4 1.0 H A:GLN195 4.1 28.8 1.0 HD13 A:LEU140 4.2 37.0 1.0 CA A:CYS196 4.2 16.6 1.0 HA2 A:GLY194 4.3 29.2 1.0 CD1 A:LEU140 4.4 30.8 1.0 CE A:MET166 4.4 27.0 1.0 N A:GLY194 4.5 26.3 1.0 HE3 A:MET166 4.5 32.4 1.0 N A:GLN195 4.5 24.0 1.0 SG A:CYS193 4.6 34.0 1.0 H A:CYS193 4.6 35.0 1.0 SG A:CYS190 4.6 25.2 1.0 HB2 A:GLN195 4.7 29.7 1.0 SG A:CYS157 4.7 26.3 1.0 CA A:GLY194 4.7 24.3 1.0 HE1 A:MET166 4.8 32.4 1.0 HA A:CYS196 4.8 20.0 1.0 HD21 A:LEU140 4.8 37.7 1.0 CB A:CYS157 4.8 22.6 1.0 C A:GLY194 4.9 27.1 1.0 HB3 A:ALA165 4.9 37.8 1.0 HD12 A:LEU140 4.9 37.0 1.0 HE2 A:PHE185 4.9 32.6 1.0 H A:ILE197 4.9 31.7 1.0 C A:GLN195 5.0 23.5 1.0 HA A:LEU192 5.0 26.6 1.0

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Diselenato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:30.3 occ:1.00 FE4 A:SF4603 0.0 30.3 1.0 S3 A:SF4603 2.3 34.3 1.0 SG A:CYS190 2.3 25.2 1.0 S1 A:SF4603 2.3 29.1 1.0 S2 A:SF4603 2.3 30.9 1.0 FE1 A:SF4603 2.7 23.8 1.0 FE2 A:SF4603 2.7 24.1 1.0 FE3 A:SF4603 2.8 31.1 1.0 H A:LEU192 2.9 31.7 1.0 H A:LEU191 3.0 32.2 1.0 HB3 A:ALA165 3.4 37.8 1.0 CB A:CYS190 3.4 28.0 1.0 HA A:CYS190 3.4 30.1 1.0 HB2 A:CYS190 3.4 33.5 1.0 N A:LEU191 3.6 26.9 1.0 N A:LEU192 3.6 26.4 1.0 HD11 A:LEU140 3.7 37.0 1.0 H A:CYS193 3.7 35.0 1.0 HA A:LEU192 3.8 26.6 1.0 CA A:CYS190 3.8 25.1 1.0 S4 A:SF4603 3.9 32.4 1.0 HD2 A:PHE185 4.0 38.1 1.0 HB1 A:ALA165 4.1 37.8 1.0 C A:CYS190 4.1 28.1 1.0 CB A:ALA165 4.1 31.5 1.0 HB3 A:CYS190 4.2 33.5 1.0 CA A:LEU192 4.2 22.2 1.0 HB2 A:ALA165 4.4 37.8 1.0 HD23 A:LEU192 4.5 34.4 1.0 N A:CYS193 4.5 29.2 1.0 H A:GLY194 4.5 31.6 1.0 HB2 A:LEU191 4.5 27.9 1.0 C A:LEU191 4.5 27.6 1.0 CA A:LEU191 4.6 25.2 1.0 CD1 A:LEU140 4.6 30.8 1.0 HD12 A:LEU140 4.7 37.0 1.0 CD2 A:PHE185 4.7 31.7 1.0 HD13 A:LEU140 4.8 37.0 1.0 SG A:CYS157 4.8 26.3 1.0 SG A:CYS193 4.8 34.0 1.0 SG A:CYS196 4.9 22.3 1.0 HG21 A:THR161 4.9 32.9 1.0 C A:LEU192 4.9 26.4 1.0 HE2 A:PHE185 4.9 32.6 1.0 HB3 A:PHE185 4.9 31.5 1.0 HG A:LEU191 5.0 35.6 1.0

L.Kertess, F.Wittkamp, C.Sommer, J.Esselborn, O.Rudiger, E.J.Reijerse, E.Hofmann, W.Lubitz, M.Winkler, T.Happe, U.P.Apfel. Chalcogenide Substitution in the [2FE] Cluster of [Fefe]-Hydrogenases Conserves High Enzymatic Activity. Dalton Trans V. 46 16947 2017.
ISSN: ESSN 1477-9234
PubMed: 29177350
DOI: 10.1039/C7DT03785F