Iron in PDB 6n6p: Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite

All present enzymatic activity of Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite:
1.12.7.2;

The structure of Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite, PDB code: 6n6p was solved by O.A.Zadvornyy, S.M.Keable, J.W.Peters, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.61 / 1.95
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	112.021, 112.021, 103.772, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 20.4

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20;

Binding sites:

The binding sites of Iron atom in the Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite (pdb code 6n6p). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 20 binding sites of Iron where determined in the Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite, PDB code: 6n6p:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 20 in the Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:13.5 occ:0.87 FE1 A:402601 0.0 13.5 0.9 C3 A:402601 1.7 13.1 1.0 C4 A:402601 1.8 13.1 1.0 C5 A:402601 1.9 17.0 1.0 S1 A:402601 2.3 17.8 1.0 S2 A:402601 2.3 17.1 1.0 SG A:CYS503 2.5 16.5 1.0 FE2 A:402601 2.5 13.3 0.8 O3 A:402601 2.9 19.2 1.0 O5 A:402601 3.0 18.8 1.0 N4 A:402601 3.0 13.2 1.0 CB A:CYS503 3.4 14.5 1.0 C2 A:402601 3.5 19.8 1.0 C1 A:402601 3.5 15.1 1.0 C7 A:402601 3.8 13.6 0.8 C6 A:402601 3.8 13.3 0.8 N1 A:402601 4.0 18.9 1.0 FE3 A:SF4602 4.1 13.0 1.0 S4 A:SF4602 4.3 13.5 1.0 N6 A:402601 4.7 13.2 1.0 CD A:PRO231 4.8 18.5 1.0 CA A:CYS503 4.8 13.5 1.0 O7 A:402601 4.8 13.9 0.8 CE A:LYS358 4.9 14.6 1.0 CG A:PRO354 4.9 13.7 1.0 CB A:ALA230 5.0 13.2 1.0

Iron binding site 2 out of 20 in the Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:13.3 occ:0.79 FE2 A:402601 0.0 13.3 0.8 C7 A:402601 1.8 13.6 0.8 C6 A:402601 1.9 13.3 0.8 C5 A:402601 2.0 17.0 1.0 S2 A:402601 2.3 17.1 1.0 S1 A:402601 2.3 17.8 1.0 FE1 A:402601 2.5 13.5 0.9 O5 A:402601 2.9 18.8 1.0 O7 A:402601 3.0 13.9 0.8 N6 A:402601 3.0 13.2 1.0 C2 A:402601 3.4 19.8 1.0 N1 A:402601 3.4 18.9 1.0 C1 A:402601 3.4 15.1 1.0 C4 A:402601 3.6 13.1 1.0 C3 A:402601 3.7 13.1 1.0 CG A:PRO324 4.0 14.0 0.9 CB A:PRO324 4.3 14.0 1.0 CD A:PRO324 4.3 13.9 1.0 CD2 A:PHE417 4.4 14.3 1.0 CD A:PRO231 4.6 18.5 1.0 N4 A:402601 4.7 13.2 1.0 O3 A:402601 4.7 19.2 1.0 SG A:CYS503 4.7 16.5 1.0 NZ A:LYS358 4.8 13.0 1.0 CE A:LYS358 4.8 14.6 1.0 CG A:PRO231 4.9 21.6 1.0 CB A:PHE417 4.9 14.3 1.0

Iron binding site 3 out of 20 in the Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:13.1 occ:1.00 FE1 A:SF4602 0.0 13.1 1.0 S4 A:SF4602 2.3 13.5 1.0 S3 A:SF4602 2.3 12.4 1.0 S2 A:SF4602 2.3 12.5 1.0 SG A:CYS355 2.3 14.8 1.0 FE2 A:SF4602 2.7 12.6 1.0 FE3 A:SF4602 2.7 13.0 1.0 FE4 A:SF4602 2.7 12.4 1.0 CB A:CYS355 3.2 16.2 1.0 OG A:SER357 3.5 12.4 0.6 O A:HOH774 3.7 16.0 1.0 S1 A:SF4602 3.9 13.2 1.0 O3 A:402601 4.1 19.2 1.0 CD A:PRO301 4.1 14.6 1.0 CG A:PRO301 4.1 19.2 0.9 CA A:CYS355 4.3 14.3 1.0 SG A:CYS503 4.5 16.5 1.0 CB A:SER357 4.6 12.4 0.5 C3 A:402601 4.7 13.1 1.0 CB A:SER357 4.9 12.4 0.5 CG A:LYS358 4.9 14.3 1.0 SG A:CYS300 4.9 12.9 1.0 SG A:CYS499 5.0 13.3 1.0

Iron binding site 4 out of 20 in the Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:12.6 occ:1.00 FE2 A:SF4602 0.0 12.6 1.0 S1 A:SF4602 2.3 13.2 1.0 S4 A:SF4602 2.3 13.5 1.0 S3 A:SF4602 2.3 12.4 1.0 SG A:CYS300 2.5 12.9 1.0 FE1 A:SF4602 2.7 13.1 1.0 FE3 A:SF4602 2.7 13.0 1.0 FE4 A:SF4602 2.8 12.4 1.0 CB A:CYS300 3.4 13.1 1.0 S2 A:SF4602 3.9 12.5 1.0 CD A:PRO301 3.9 14.6 1.0 CA A:CYS300 3.9 14.7 1.0 N A:ALA498 4.1 12.9 1.0 CB A:ALA498 4.2 12.7 1.0 N A:GLY302 4.3 12.9 1.0 C A:CYS300 4.4 13.0 1.0 N A:PRO301 4.5 13.1 1.0 CG A:PRO301 4.6 19.2 0.9 SG A:CYS503 4.6 16.5 1.0 N A:CYS499 4.7 13.3 1.0 CA A:ALA498 4.7 14.9 1.0 OG A:SER357 4.7 12.4 0.6 SD A:MET497 4.8 14.2 0.9 CA A:GLY302 4.8 12.9 0.8 C1 A:402601 4.8 15.1 1.0 SG A:CYS355 4.9 14.8 1.0 SG A:CYS499 5.0 13.3 1.0

Iron binding site 5 out of 20 in the Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:13.0 occ:1.00 FE3 A:SF4602 0.0 13.0 1.0 SG A:CYS503 2.2 16.5 1.0 S1 A:SF4602 2.3 13.2 1.0 S4 A:SF4602 2.3 13.5 1.0 S2 A:SF4602 2.3 12.5 1.0 FE2 A:SF4602 2.7 12.6 1.0 FE1 A:SF4602 2.7 13.1 1.0 FE4 A:SF4602 2.7 12.4 1.0 CB A:CYS503 3.3 14.5 1.0 CA A:CYS503 3.5 13.5 1.0 S3 A:SF4602 3.9 12.4 1.0 N A:CYS503 3.9 13.1 1.0 C3 A:402601 3.9 13.1 1.0 O3 A:402601 4.0 19.2 1.0 FE1 A:402601 4.1 13.5 0.9 S1 A:402601 4.3 17.8 1.0 C1 A:402601 4.3 15.1 1.0 C A:GLY502 4.6 13.1 1.0 SD A:MET497 4.7 14.2 0.9 SG A:CYS355 4.8 14.8 1.0 C A:CYS503 4.8 13.0 1.0 CB A:CYS355 4.9 16.2 1.0 SG A:CYS300 5.0 12.9 1.0 CB A:CYS499 5.0 12.6 1.0

Iron binding site 6 out of 20 in the Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:12.4 occ:1.00 FE4 A:SF4602 0.0 12.4 1.0 S1 A:SF4602 2.3 13.2 1.0 S3 A:SF4602 2.3 12.4 1.0 S2 A:SF4602 2.3 12.5 1.0 SG A:CYS499 2.5 13.3 1.0 FE1 A:SF4602 2.7 13.1 1.0 FE3 A:SF4602 2.7 13.0 1.0 FE2 A:SF4602 2.8 12.6 1.0 CB A:CYS499 3.1 12.6 1.0 N A:CYS499 3.8 13.3 1.0 S4 A:SF4602 4.0 13.5 1.0 O A:HOH774 4.0 16.0 1.0 CA A:CYS499 4.1 13.0 1.0 CA A:GLY506 4.3 12.4 1.0 SG A:CYS355 4.6 14.8 1.0 C A:ALA498 4.7 15.2 0.8 SG A:CYS503 4.7 16.5 1.0 CA A:CYS503 4.7 13.5 1.0 CB A:ALA498 4.8 12.7 1.0 N A:ALA498 4.9 12.9 1.0 SG A:CYS300 5.0 12.9 1.0

Iron binding site 7 out of 20 in the Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:13.1 occ:1.00 FE1 A:SF4603 0.0 13.1 1.0 S4 A:SF4603 2.3 12.5 1.0 S3 A:SF4603 2.3 14.5 1.0 S2 A:SF4603 2.3 15.3 1.0 SG A:CYS193 2.6 14.0 1.0 FE2 A:SF4603 2.7 13.2 1.0 FE3 A:SF4603 2.7 12.8 1.0 FE4 A:SF4603 2.7 12.8 1.0 N A:CYS193 3.6 12.3 1.0 N A:GLY194 3.8 12.2 1.0 CB A:CYS193 3.8 12.3 1.0 S1 A:SF4603 3.9 12.9 1.0 CA A:CYS193 4.1 12.3 1.0 CG2 A:THR161 4.2 13.5 1.0 N A:GLN195 4.2 12.3 0.9 C A:CYS193 4.3 12.7 1.0 N A:LEU192 4.4 12.7 1.0 C A:LEU192 4.6 12.4 1.0 N A:LEU191 4.7 13.2 1.0 CA A:GLY194 4.7 12.2 1.0 CB A:LEU191 4.7 12.8 1.0 SG A:CYS190 4.8 14.5 1.0 CA A:LEU192 4.8 12.5 1.0 CB A:GLN195 4.9 12.4 1.0 SG A:CYS196 4.9 14.2 1.0 C A:LEU191 4.9 13.8 1.0 C A:GLY194 4.9 14.2 1.0 N A:CYS196 4.9 12.5 1.0 SG A:CYS157 5.0 13.2 1.0

Iron binding site 8 out of 20 in the Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:13.2 occ:1.00 FE2 A:SF4603 0.0 13.2 1.0 S1 A:SF4603 2.3 12.9 1.0 S4 A:SF4603 2.3 12.5 1.0 S3 A:SF4603 2.3 14.5 1.0 SG A:CYS196 2.5 14.2 1.0 FE1 A:SF4603 2.7 13.1 1.0 FE3 A:SF4603 2.7 12.8 1.0 FE4 A:SF4603 2.8 12.8 1.0 CB A:CYS196 3.4 12.7 1.0 N A:CYS196 3.8 12.5 1.0 S2 A:SF4603 3.9 15.3 1.0 CA A:CYS196 4.2 12.6 1.0 CD1 A:LEU140 4.3 28.5 0.9 N A:GLY194 4.4 12.2 1.0 N A:GLN195 4.5 12.3 0.9 CE A:MET166 4.5 13.2 1.0 CA A:GLY194 4.7 12.2 1.0 C A:GLY194 4.8 14.2 1.0 SG A:CYS190 4.8 14.5 1.0 CB A:CYS157 4.8 13.0 1.0 SG A:CYS157 4.9 13.2 1.0 SG A:CYS193 4.9 14.0 1.0 C A:GLN195 4.9 12.5 1.0

Iron binding site 9 out of 20 in the Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:12.8 occ:1.00 FE3 A:SF4603 0.0 12.8 1.0 S4 A:SF4603 2.3 12.5 1.0 S1 A:SF4603 2.3 12.9 1.0 S2 A:SF4603 2.3 15.3 1.0 SG A:CYS190 2.5 14.5 1.0 FE2 A:SF4603 2.7 13.2 1.0 FE1 A:SF4603 2.7 13.1 1.0 FE4 A:SF4603 2.7 12.8 1.0 CB A:CYS190 3.5 13.6 1.0 N A:LEU191 3.8 13.2 1.0 CA A:CYS190 3.9 15.9 1.0 S3 A:SF4603 3.9 14.5 1.0 N A:LEU192 3.9 12.7 1.0 CB A:ALA165 4.0 13.5 1.0 C A:CYS190 4.2 15.3 1.0 CA A:LEU192 4.5 12.5 1.0 CD1 A:LEU140 4.5 28.5 0.9 CD1 A:PHE185 4.7 16.0 0.9 N A:CYS193 4.7 12.3 1.0 CA A:LEU191 4.8 12.9 1.0 C A:LEU191 4.8 13.8 1.0 SG A:CYS157 4.9 13.2 1.0 SG A:CYS196 5.0 14.2 1.0

Iron binding site 10 out of 20 in the Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Crystal Structure of [Fefe]-Hydrogenase in the Presence of 7 Mm Sodium Dithionite within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:12.8 occ:1.00 FE4 A:SF4603 0.0 12.8 1.0 S1 A:SF4603 2.3 12.9 1.0 S3 A:SF4603 2.3 14.5 1.0 S2 A:SF4603 2.3 15.3 1.0 SG A:CYS157 2.4 13.2 1.0 FE1 A:SF4603 2.7 13.1 1.0 FE3 A:SF4603 2.7 12.8 1.0 FE2 A:SF4603 2.8 13.2 1.0 CB A:CYS157 3.2 13.0 1.0 S4 A:SF4603 4.0 12.5 1.0 CA A:CYS157 4.0 13.0 1.0 CB A:ALA165 4.0 13.5 1.0 OG1 A:THR163 4.1 13.9 1.0 OG1 A:THR161 4.2 13.1 1.0 N A:MET166 4.3 13.6 1.0 CG2 A:THR161 4.4 13.5 1.0 N A:ALA165 4.6 13.7 1.0 CA A:ALA165 4.7 14.1 1.0 CB A:MET166 4.7 13.4 1.0 C A:CYS157 4.8 13.6 0.8 C A:ALA165 4.8 14.4 1.0 O A:CYS157 4.9 13.1 0.9 CB A:THR161 4.9 15.7 1.0 SG A:CYS193 5.0 14.0 1.0

J.H.Artz, O.A.Zadvornyy, D.W.Mulder, S.M.Keable, A.E.Cohen, M.W.Ratzloff, S.G.Williams, B.Ginovska, N.Kumar, J.Song, S.E.Mcphillips, C.Davidson, A.Y.Lyubimov, N.Pence, G.J.Schut, A.K.Jones, S.M.Soltis, M.Adams, S.Raugei, P.W.King, J.W.Peters. Tuning Catalytic Bias of Hydrogen Gas Producing Hydrogenases. J.Am.Chem.Soc. 2019.
ISSN: ESSN 1520-5126
PubMed: 31816235
DOI: 10.1021/JACS.9B08756