Iron in PDB 4xdc: Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Dithiolato- Bridged [2FE] Cofactor

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

The structure of Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Dithiolato- Bridged [2FE] Cofactor, PDB code: 4xdc was solved by J.Esselborn, E.Hofmann, G.Kurisu, T.Happe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.45 / 1.63
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	91.340, 73.650, 103.880, 90.00, 97.28, 90.00
R / Rfree (%)	15 / 17.6

The structure of Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Dithiolato- 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-Dithiolato- Bridged [2FE] Cofactor (pdb code 4xdc). 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-Dithiolato- Bridged [2FE] Cofactor, PDB code: 4xdc:
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-Dithiolato- 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-Dithiolato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:22.9 occ:0.98 FE1 A:402601 0.0 22.9 1.0 C3 A:402601 1.7 22.4 1.0 C5 A:402601 1.8 20.5 0.9 C4 A:402601 1.8 25.5 1.0 SG A:CYS503 2.3 22.5 1.0 S1 A:402601 2.3 25.0 1.0 S2 A:402601 2.3 22.0 0.9 FE2 A:402601 2.6 25.2 1.0 O5 A:402601 2.9 24.4 1.0 O3 A:402601 2.9 25.0 0.9 N4 A:402601 3.0 22.5 1.0 HB3 A:CYS503 3.2 23.0 1.0 CB A:CYS503 3.3 19.1 1.0 HB2 A:CYS503 3.4 23.0 1.0 C1 A:402601 3.4 21.8 1.0 C2 A:402601 3.5 21.5 1.0 N1 A:402601 3.8 23.1 1.0 C7 A:402601 3.9 22.7 0.9 C6 A:402601 3.9 24.3 1.0 HE3 A:LYS358 4.0 26.3 1.0 FE4 A:SF4602 4.0 22.4 1.0 HD2 A:PRO231 4.1 32.9 1.0 HA2 A:GLY418 4.2 29.8 1.0 HB1 A:ALA230 4.2 30.5 1.0 HG2 A:PRO354 4.2 27.1 1.0 HG3 A:PRO354 4.3 27.1 1.0 S2 A:SF4602 4.3 22.9 1.0 HD2 A:PRO354 4.4 27.2 1.0 HG2 A:PRO231 4.5 31.8 1.0 CG A:PRO354 4.6 22.6 1.0 CA A:CYS503 4.7 19.9 1.0 O7 A:402601 4.8 25.9 1.0 N6 A:402601 4.8 21.5 1.0 CE A:LYS358 4.9 21.9 1.0 HE2 A:LYS358 4.9 26.3 1.0 HB3 A:PHE417 4.9 29.4 1.0 CD A:PRO354 4.9 22.7 1.0 HA A:CYS503 4.9 23.9 1.0 H A:CYS503 5.0 23.3 1.0

Iron binding site 2 out of 40 in the Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Dithiolato- 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-Dithiolato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:25.2 occ:1.00 FE2 A:402601 0.0 25.2 1.0 C7 A:402601 1.8 22.7 0.9 C5 A:402601 1.9 20.5 0.9 C6 A:402601 1.9 24.3 1.0 S1 A:402601 2.3 25.0 1.0 S2 A:402601 2.4 22.0 0.9 FE1 A:402601 2.6 22.9 1.0 O5 A:402601 2.6 24.4 1.0 O7 A:402601 2.9 25.9 1.0 N6 A:402601 3.0 21.5 1.0 HG2 A:PRO324 3.3 26.1 1.0 N1 A:402601 3.4 23.1 1.0 HD2 A:PHE417 3.4 26.9 1.0 C1 A:402601 3.5 21.8 1.0 C2 A:402601 3.5 21.5 1.0 HD2 A:PRO324 3.6 28.5 1.0 C4 A:402601 3.6 25.5 1.0 HB2 A:PRO324 3.7 25.2 1.0 C3 A:402601 3.7 22.4 1.0 HD2 A:PRO231 3.9 32.9 1.0 HE3 A:LYS358 4.0 26.3 1.0 CG A:PRO324 4.0 21.7 1.0 HB3 A:PHE417 4.1 29.4 1.0 HZ2 A:LYS358 4.2 26.3 1.0 HG2 A:PRO231 4.2 31.8 1.0 CB A:PRO324 4.3 21.0 1.0 CD A:PRO324 4.3 23.8 1.0 HB2 A:CYS299 4.3 27.1 1.0 CD2 A:PHE417 4.4 22.4 1.0 HG21 A:ILE268 4.5 28.9 1.0 SG A:CYS503 4.5 22.5 1.0 HZ3 A:LYS358 4.6 26.3 1.0 N4 A:402601 4.6 22.5 1.0 CD A:PRO231 4.7 27.4 1.0 O3 A:402601 4.7 25.0 0.9 NZ A:LYS358 4.7 21.9 1.0 HG22 A:ILE268 4.7 28.9 1.0 CE A:LYS358 4.7 21.9 1.0 HD3 A:PRO231 4.8 32.9 1.0 HB3 A:PRO324 4.8 25.2 1.0 HG3 A:PRO324 4.9 26.1 1.0 H A:GLN325 4.9 27.9 1.0 CG A:PRO231 4.9 26.5 1.0 HD3 A:PRO324 5.0 28.5 1.0 CB A:PHE417 5.0 24.5 1.0 HE2 A:PHE417 5.0 29.4 1.0 HB1 A:ALA230 5.0 30.5 1.0 O A:CYS299 5.0 23.7 1.0

Iron binding site 3 out of 40 in the Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Dithiolato- 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-Dithiolato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:21.6 occ:1.00 FE1 A:SF4602 0.0 21.6 1.0 S2 A:SF4602 2.2 22.9 1.0 S4 A:SF4602 2.2 21.4 1.0 SG A:CYS355 2.3 21.4 1.0 S3 A:SF4602 2.3 22.1 1.0 FE3 A:SF4602 2.7 21.7 1.0 FE2 A:SF4602 2.7 21.4 1.0 FE4 A:SF4602 2.7 22.4 1.0 HB2 A:CYS355 3.0 31.4 1.0 CB A:CYS355 3.2 26.2 1.0 O A:HOH793 3.8 22.4 1.0 HD2 A:PRO301 3.8 27.2 1.0 S1 A:SF4602 3.8 22.0 1.0 HB3 A:SER357 3.9 27.5 1.0 HB3 A:CYS355 3.9 31.4 1.0 HG2 A:LYS358 4.0 28.4 1.0 O3 A:402601 4.0 25.0 0.9 HA A:CYS355 4.1 25.6 1.0 HG2 A:PRO301 4.1 30.3 1.0 HE2 A:LYS358 4.3 26.3 1.0 CA A:CYS355 4.3 21.4 1.0 HB2 A:SER357 4.4 27.5 1.0 H A:SER357 4.4 26.9 1.0 H A:GLY302 4.5 22.8 1.0 CB A:SER357 4.6 22.9 1.0 C3 A:402601 4.6 22.4 1.0 CD A:PRO301 4.6 22.6 1.0 H A:LYS358 4.7 24.6 1.0 SG A:CYS499 4.7 22.5 1.0 SG A:CYS300 4.7 21.3 1.0 SG A:CYS503 4.7 22.5 1.0 CG A:PRO301 4.8 25.2 1.0 HA A:CYS300 4.8 22.8 1.0 HA3 A:GLY506 4.9 26.0 1.0 HA A:CYS193 4.9 26.7 1.0 CG A:LYS358 4.9 23.7 1.0 HA A:CYS503 4.9 23.9 1.0

Iron binding site 4 out of 40 in the Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Dithiolato- 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-Dithiolato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:21.4 occ:1.00 FE2 A:SF4602 0.0 21.4 1.0 S1 A:SF4602 2.3 22.0 1.0 S3 A:SF4602 2.3 22.1 1.0 S4 A:SF4602 2.3 21.4 1.0 SG A:CYS499 2.3 22.5 1.0 FE1 A:SF4602 2.7 21.6 1.0 FE3 A:SF4602 2.7 21.7 1.0 FE4 A:SF4602 2.7 22.4 1.0 HB2 A:CYS499 2.8 26.5 1.0 CB A:CYS499 3.1 22.1 1.0 H A:CYS499 3.3 26.9 1.0 HA2 A:GLY506 3.5 26.0 1.0 HB3 A:ALA498 3.8 27.0 1.0 N A:CYS499 3.8 22.4 1.0 HA A:CYS503 3.8 23.9 1.0 S2 A:SF4602 3.8 22.9 1.0 HB3 A:CYS499 3.8 26.5 1.0 HA3 A:GLY506 4.1 26.0 1.0 CA A:CYS499 4.1 21.6 1.0 O A:HOH793 4.1 22.4 1.0 CA A:GLY506 4.2 21.7 1.0 H A:ALA498 4.4 27.7 1.0 HB2 A:CYS193 4.4 25.9 1.0 H A:GLY507 4.5 26.4 1.0 HA A:CYS499 4.6 26.0 1.0 SG A:CYS355 4.6 21.4 1.0 CB A:ALA498 4.7 22.5 1.0 C A:ALA498 4.7 21.0 1.0 SG A:CYS300 4.7 21.3 1.0 CA A:CYS503 4.8 19.9 1.0 HB2 A:CYS355 4.8 31.4 1.0 HA A:CYS193 4.8 26.7 1.0 HE21 A:GLN195 4.9 30.9 1.0 N A:ALA498 4.9 23.1 1.0 SG A:CYS503 4.9 22.5 1.0

Iron binding site 5 out of 40 in the Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Dithiolato- 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-Dithiolato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:21.7 occ:1.00 FE3 A:SF4602 0.0 21.7 1.0 S4 A:SF4602 2.2 21.4 1.0 S2 A:SF4602 2.3 22.9 1.0 SG A:CYS300 2.3 21.3 1.0 S1 A:SF4602 2.3 22.0 1.0 FE1 A:SF4602 2.7 21.6 1.0 FE2 A:SF4602 2.7 21.4 1.0 FE4 A:SF4602 2.7 22.4 1.0 H A:ALA498 3.3 27.7 1.0 HB2 A:CYS300 3.3 26.6 1.0 CB A:CYS300 3.4 22.2 1.0 HB3 A:ALA498 3.4 27.0 1.0 HA A:CYS300 3.5 22.8 1.0 H A:GLY302 3.6 22.8 1.0 HD2 A:PRO301 3.7 27.2 1.0 S3 A:SF4602 3.9 22.1 1.0 CA A:CYS300 3.9 19.0 1.0 H A:CYS499 4.0 26.9 1.0 N A:ALA498 4.1 23.1 1.0 HB3 A:CYS300 4.2 26.6 1.0 CB A:ALA498 4.2 22.5 1.0 HA A:MET497 4.3 27.1 1.0 HA3 A:GLY302 4.3 25.1 1.0 HB2 A:ALA498 4.3 27.0 1.0 N A:GLY302 4.4 19.0 1.0 C A:CYS300 4.4 21.1 1.0 H A:TRP303 4.4 24.1 1.0 N A:PRO301 4.5 22.0 1.0 CD A:PRO301 4.5 22.6 1.0 HB3 A:MET497 4.6 25.4 1.0 SG A:CYS499 4.7 22.5 1.0 CA A:ALA498 4.7 23.0 1.0 HG2 A:PRO301 4.7 30.3 1.0 N A:CYS499 4.7 22.4 1.0 C2 A:402601 4.8 21.5 1.0 SG A:CYS503 4.8 22.5 1.0 HB2 A:CYS499 4.8 26.5 1.0 SG A:CYS355 4.8 21.4 1.0 SD A:MET497 4.8 24.2 1.0 CA A:GLY302 4.8 20.9 1.0 CA A:MET497 4.9 22.6 1.0 C A:MET497 5.0 21.6 1.0 HB1 A:ALA498 5.0 27.0 1.0

Iron binding site 6 out of 40 in the Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Dithiolato- 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-Dithiolato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:22.4 occ:1.00 FE4 A:SF4602 0.0 22.4 1.0 S3 A:SF4602 2.2 22.1 1.0 S1 A:SF4602 2.3 22.0 1.0 S2 A:SF4602 2.3 22.9 1.0 SG A:CYS503 2.3 22.5 1.0 FE1 A:SF4602 2.7 21.6 1.0 FE2 A:SF4602 2.7 21.4 1.0 FE3 A:SF4602 2.7 21.7 1.0 HA A:CYS503 2.8 23.9 1.0 CB A:CYS503 3.2 19.1 1.0 CA A:CYS503 3.4 19.9 1.0 HB3 A:CYS503 3.4 23.0 1.0 C3 A:402601 3.8 22.4 1.0 S4 A:SF4602 3.9 21.4 1.0 N A:CYS503 3.9 19.4 1.0 O3 A:402601 4.0 25.0 0.9 FE1 A:402601 4.0 22.9 1.0 H A:CYS503 4.1 23.3 1.0 HB2 A:CYS503 4.1 23.0 1.0 HB2 A:CYS355 4.1 31.4 1.0 C2 A:402601 4.2 21.5 1.0 S2 A:402601 4.2 22.0 0.9 HB2 A:CYS499 4.3 26.5 1.0 HG2 A:PRO354 4.5 27.1 1.0 C A:GLY502 4.6 20.0 1.0 SD A:MET497 4.7 24.2 1.0 SG A:CYS355 4.7 21.4 1.0 HB2 A:CYS300 4.7 26.6 1.0 C A:CYS503 4.8 24.7 1.0 HA3 A:GLY506 4.8 26.0 1.0 SG A:CYS300 4.8 21.3 1.0 HA A:CYS300 4.9 22.8 1.0 SG A:CYS499 4.9 22.5 1.0 H A:CYS499 4.9 26.9 1.0 HB3 A:MET497 4.9 25.4 1.0 CB A:CYS355 4.9 26.2 1.0 HD2 A:PRO301 4.9 27.2 1.0 HA2 A:GLY506 5.0 26.0 1.0 O A:CYS503 5.0 24.1 1.0 O A:GLY502 5.0 22.7 1.0

Iron binding site 7 out of 40 in the Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Dithiolato- 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-Dithiolato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:22.2 occ:1.00 FE1 A:SF4603 0.0 22.2 1.0 S4 A:SF4603 2.3 22.9 1.0 SG A:CYS193 2.3 21.6 1.0 S2 A:SF4603 2.3 20.7 1.0 S3 A:SF4603 2.4 21.7 1.0 FE3 A:SF4603 2.8 22.7 1.0 FE2 A:SF4603 2.8 20.9 1.0 FE4 A:SF4603 2.9 21.5 1.0 H A:CYS193 3.0 24.0 1.0 HG21 A:THR161 3.2 24.3 1.0 H A:GLY194 3.3 24.0 1.0 H A:GLN195 3.4 26.3 1.0 CB A:CYS193 3.7 21.6 1.0 N A:CYS193 3.7 20.0 1.0 N A:GLY194 3.8 20.0 1.0 HB2 A:LEU191 3.9 24.8 1.0 HB3 A:CYS193 3.9 25.9 1.0 S1 A:SF4603 4.0 23.5 1.0 H A:LEU191 4.0 23.7 1.0 CG2 A:THR161 4.0 20.3 1.0 HB2 A:GLN195 4.0 26.3 1.0 H A:LEU192 4.1 25.9 1.0 CA A:CYS193 4.1 22.2 1.0 HG23 A:THR161 4.1 24.3 1.0 H A:CYS196 4.1 25.6 1.0 N A:GLN195 4.2 21.9 1.0 C A:CYS193 4.3 20.0 1.0 HG22 A:THR161 4.4 24.3 1.0 N A:LEU192 4.4 21.6 1.0 HB2 A:CYS193 4.4 25.9 1.0 C A:LEU192 4.6 21.1 1.0 HA A:LEU192 4.7 26.0 1.0 CA A:GLY194 4.7 21.7 1.0 HA2 A:GLY194 4.7 26.1 1.0 HG A:LEU191 4.7 24.9 1.0 N A:LEU191 4.7 19.8 1.0 SG A:CYS196 4.7 23.3 1.0 SG A:CYS190 4.8 22.7 1.0 CB A:LEU191 4.8 20.6 1.0 HG2 A:GLN195 4.8 27.8 1.0 SG A:CYS157 4.8 22.5 1.0 CA A:LEU192 4.8 21.6 1.0 HA A:CYS157 4.9 24.7 1.0 CB A:GLN195 4.9 21.9 1.0 C A:GLY194 4.9 23.6 1.0 HD12 A:LEU191 4.9 27.1 1.0 N A:CYS196 5.0 21.3 1.0 C A:LEU191 5.0 23.1 1.0

Iron binding site 8 out of 40 in the Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Dithiolato- 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-Dithiolato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:20.9 occ:1.00 FE2 A:SF4603 0.0 20.9 1.0 SG A:CYS157 2.3 22.5 1.0 S3 A:SF4603 2.3 21.7 1.0 S4 A:SF4603 2.3 22.9 1.0 S1 A:SF4603 2.3 23.5 1.0 FE4 A:SF4603 2.7 21.5 1.0 FE3 A:SF4603 2.7 22.7 1.0 FE1 A:SF4603 2.8 22.2 1.0 HB2 A:CYS157 2.9 25.5 1.0 HB3 A:ALA165 3.1 28.1 1.0 CB A:CYS157 3.2 21.2 1.0 HA A:CYS157 3.6 24.7 1.0 HG21 A:THR161 3.7 24.3 1.0 H A:MET166 3.8 29.2 1.0 S2 A:SF4603 3.9 20.7 1.0 HB3 A:CYS157 3.9 25.5 1.0 HG1 A:THR163 4.0 28.8 1.0 HB2 A:MET166 4.0 28.7 1.0 CA A:CYS157 4.0 20.6 1.0 CB A:ALA165 4.1 23.4 1.0 H A:ALA165 4.1 25.2 1.0 HG1 A:THR161 4.1 25.6 1.0 OG1 A:THR163 4.1 24.0 1.0 OG1 A:THR161 4.3 21.3 1.0 HG23 A:THR161 4.3 24.3 1.0 N A:MET166 4.4 24.4 1.0 HB3 A:CYS196 4.4 25.6 1.0 CG2 A:THR161 4.4 20.3 1.0 HB3 A:MET166 4.5 28.7 1.0 HB2 A:ALA165 4.5 28.1 1.0 HB1 A:ALA165 4.6 28.1 1.0 CB A:MET166 4.7 23.9 1.0 H A:LEU191 4.7 23.7 1.0 HA A:CYS190 4.7 27.7 1.0 N A:ALA165 4.7 21.0 1.0 CA A:ALA165 4.8 21.6 1.0 C A:CYS157 4.8 21.0 1.0 H A:CYS196 4.8 25.6 1.0 SG A:CYS193 4.8 21.6 1.0 SG A:CYS196 4.9 23.3 1.0 O A:CYS157 4.9 22.4 1.0 C A:ALA165 4.9 26.8 1.0 SG A:CYS190 4.9 22.7 1.0 HE2 A:MET166 5.0 31.2 1.0 CB A:THR161 5.0 21.2 1.0

Iron binding site 9 out of 40 in the Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Dithiolato- 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-Dithiolato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:22.7 occ:1.00 FE3 A:SF4603 0.0 22.7 1.0 S2 A:SF4603 2.3 20.7 1.0 S1 A:SF4603 2.3 23.5 1.0 SG A:CYS196 2.3 23.3 1.0 S4 A:SF4603 2.3 22.9 1.0 FE2 A:SF4603 2.7 20.9 1.0 FE4 A:SF4603 2.7 21.5 1.0 FE1 A:SF4603 2.8 22.2 1.0 HB3 A:CYS196 3.0 25.6 1.0 H A:CYS196 3.1 25.6 1.0 CB A:CYS196 3.3 21.3 1.0 HE2 A:MET166 3.7 31.2 1.0 N A:CYS196 3.9 21.3 1.0 H A:GLY194 3.9 24.0 1.0 S3 A:SF4603 3.9 21.7 1.0 HD11 A:LEU140 4.0 35.0 1.0 HB2 A:CYS196 4.0 25.6 1.0 HB2 A:CYS157 4.0 25.5 1.0 HA2 A:GLY194 4.1 26.1 1.0 HB2 A:MET166 4.1 28.7 1.0 H A:GLN195 4.2 26.3 1.0 CA A:CYS196 4.2 21.7 1.0 HD13 A:LEU140 4.3 35.0 1.0 N A:GLY194 4.5 20.0 1.0 N A:GLN195 4.5 21.9 1.0 CE A:MET166 4.6 26.0 1.0 CD1 A:LEU140 4.6 29.1 1.0 CA A:GLY194 4.6 21.7 1.0 SG A:CYS190 4.7 22.7 1.0 HE3 A:MET166 4.7 31.2 1.0 SG A:CYS157 4.7 22.5 1.0 SG A:CYS193 4.7 21.6 1.0 HA A:CYS196 4.8 26.0 1.0 C A:GLY194 4.8 23.6 1.0 CB A:CYS157 4.8 21.2 1.0 HE1 A:MET166 4.9 31.2 1.0 HB2 A:GLN195 4.9 26.3 1.0 H A:ILE197 4.9 28.0 1.0 H A:CYS193 5.0 24.0 1.0 C A:GLN195 5.0 23.1 1.0

Iron binding site 10 out of 40 in the Active Semisynthetic [Fefe]-Hydrogenase Cpi with Aza-Dithiolato- 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-Dithiolato- Bridged [2FE] Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:21.5 occ:1.00 FE4 A:SF4603 0.0 21.5 1.0 S1 A:SF4603 2.2 23.5 1.0 SG A:CYS190 2.3 22.7 1.0 S3 A:SF4603 2.3 21.7 1.0 S2 A:SF4603 2.3 20.7 1.0 FE2 A:SF4603 2.7 20.9 1.0 FE3 A:SF4603 2.7 22.7 1.0 FE1 A:SF4603 2.9 22.2 1.0 H A:LEU192 3.2 25.9 1.0 H A:LEU191 3.2 23.7 1.0 HA A:CYS190 3.3 27.7 1.0 HB3 A:ALA165 3.4 28.1 1.0 CB A:CYS190 3.4 23.4 1.0 HB2 A:CYS190 3.5 28.1 1.0 CA A:CYS190 3.8 23.1 1.0 N A:LEU191 3.8 19.8 1.0 HD11 A:LEU140 3.9 35.0 1.0 S4 A:SF4603 3.9 22.9 1.0 HD2 A:PHE185 3.9 29.1 1.0 N A:LEU192 3.9 21.6 1.0 HB1 A:ALA165 4.0 28.1 1.0 HA A:LEU192 4.0 26.0 1.0 CB A:ALA165 4.1 23.4 1.0 C A:CYS190 4.2 20.1 1.0 H A:CYS193 4.2 24.0 1.0 HB3 A:CYS190 4.2 28.1 1.0 HD23 A:LEU192 4.5 25.6 1.0 HB2 A:ALA165 4.5 28.1 1.0 CA A:LEU192 4.5 21.6 1.0 CD2 A:PHE185 4.6 24.3 1.0 H A:GLY194 4.7 24.0 1.0 CD1 A:LEU140 4.7 29.1 1.0 SG A:CYS157 4.8 22.5 1.0 HE2 A:PHE185 4.8 31.1 1.0 HB2 A:LEU191 4.8 24.8 1.0 CA A:LEU191 4.8 22.5 1.0 SG A:CYS196 4.8 23.3 1.0 N A:CYS193 4.9 20.0 1.0 C A:LEU191 4.9 23.1 1.0 HD12 A:LEU140 4.9 35.0 1.0 HB3 A:PHE185 4.9 27.6 1.0 HD13 A:LEU140 4.9 35.0 1.0

J.Esselborn, N.Muraki, K.Klein, V.Engelbrecht, N.Metzler-Nolte, U.P.Apfel, E.Hofmann, G.Kurisu, T.Happe. A Structural View of Synthetic Cofactor Integration Into [Fefe]-Hydrogenases. Chem Sci V. 7 959 2016.
ISSN: ISSN 2041-6520
PubMed: 29896366
DOI: 10.1039/C5SC03397G