Iron in PDB 8bj8: Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State

All present enzymatic activity of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State:
1.12.7.2;

The structure of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State, PDB code: 8bj8 was solved by K.Bikbaev, I.Span, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.60 / 1.01
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.387, 87.411, 89.125, 90, 90, 90
R / Rfree (%)	15 / 16.3

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Iron atom in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State (pdb code 8bj8). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 14 binding sites of Iron where determined in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State, PDB code: 8bj8:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:7.2 occ:1.00 FE1 A:VHR401 0.0 7.2 1.0 HG A:CYS382 1.3 7.2 0.0 C3 A:VHR401 1.7 7.0 1.0 C4 A:VHR401 1.9 6.8 1.0 C5 A:VHR401 1.9 7.7 1.0 S2 A:VHR401 2.3 7.3 1.0 S1 A:VHR401 2.3 7.5 1.0 SG A:CYS382 2.4 7.2 1.0 FE2 A:VHR401 2.6 7.5 1.0 O3 A:VHR401 2.9 7.9 1.0 O5 A:VHR401 2.9 8.0 1.0 HS2 A:VHR401 3.0 7.4 1.0 N4 A:VHR401 3.0 7.6 1.0 HS1 A:VHR401 3.2 7.5 1.0 HB3 A:CYS382 3.4 7.2 1.0 C2 A:VHR401 3.4 7.7 1.0 C1 A:VHR401 3.4 7.8 1.0 CB A:CYS382 3.4 7.2 1.0 H3 A:VHR401 3.4 7.8 1.0 H1 A:VHR401 3.5 7.9 1.0 HB2 A:CYS382 3.5 7.2 1.0 C7 A:VHR401 3.7 7.9 1.0 N1 A:VHR401 3.8 8.6 1.0 C6 A:VHR401 3.8 7.7 1.0 HE3 A:LYS237 3.9 7.4 1.0 FE1 A:SF4402 4.1 7.2 1.0 HB1 A:ALA107 4.1 7.5 1.0 HD2 A:PRO108 4.1 7.8 1.0 C A:VHR401 4.2 7.6 1.0 S3 A:SF4402 4.2 7.3 1.0 H4 A:VHR401 4.3 7.8 1.0 HG3 A:PRO233 4.3 7.5 1.0 H2 A:VHR401 4.3 7.9 1.0 HA2 A:GLY297 4.4 8.6 1.0 HG2 A:PRO233 4.6 7.5 1.0 HE2 A:LYS237 4.6 7.4 1.0 HD2 A:PRO233 4.6 7.5 1.0 CE A:LYS237 4.6 7.3 1.0 O7 A:VHR401 4.7 8.3 1.0 HZ3 A:LYS237 4.7 7.5 1.0 H11 A:VHR401 4.8 8.2 1.0 N6 A:VHR401 4.8 7.8 1.0 CG A:PRO233 4.8 7.3 1.0 CA A:CYS382 4.8 7.1 1.0 HG2 A:PRO108 4.9 8.5 1.0 HB2 A:ALA107 4.9 7.5 1.0 HB3 A:PHE296 4.9 7.6 1.0 CB A:ALA107 5.0 7.5 1.0

Iron binding site 2 out of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:7.5 occ:1.00 FE2 A:VHR401 0.0 7.5 1.0 C7 A:VHR401 1.8 7.9 1.0 C A:VHR401 1.9 7.6 1.0 C6 A:VHR401 1.9 7.7 1.0 C5 A:VHR401 2.0 7.7 1.0 S1 A:VHR401 2.3 7.5 1.0 S2 A:VHR401 2.3 7.3 1.0 FE1 A:VHR401 2.6 7.2 1.0 O7 A:VHR401 2.9 8.3 1.0 O5 A:VHR401 3.0 8.0 1.0 HS1 A:VHR401 3.0 7.5 1.0 N6 A:VHR401 3.1 7.8 1.0 N A:VHR401 3.1 7.8 1.0 HS2 A:VHR401 3.2 7.4 1.0 C1 A:VHR401 3.4 7.8 1.0 C2 A:VHR401 3.4 7.7 1.0 N1 A:VHR401 3.4 8.6 1.0 HD2 A:PHE296 3.5 7.9 1.0 HG A:CYS382 3.6 7.2 0.0 HD2 A:PRO203 3.6 7.5 1.0 HG2 A:PRO203 3.6 7.6 1.0 C4 A:VHR401 3.7 6.8 1.0 C3 A:VHR401 3.8 7.0 1.0 H11 A:VHR401 3.9 8.2 1.0 HZ3 A:LYS237 4.0 7.5 1.0 H2 A:VHR401 4.0 7.9 1.0 H4 A:VHR401 4.0 7.8 1.0 HE3 A:LYS237 4.1 7.4 1.0 HB2 A:PRO203 4.1 7.5 1.0 HB1 A:ALA178 4.1 8.7 1.0 HD2 A:PRO108 4.1 7.8 1.0 H3 A:VHR401 4.2 7.8 1.0 H1 A:VHR401 4.2 7.9 1.0 HB3 A:PHE296 4.2 7.6 1.0 CG A:PRO203 4.4 7.7 1.0 CD A:PRO203 4.4 7.5 1.0 HG2 A:PRO108 4.4 8.5 1.0 CD2 A:PHE296 4.5 8.1 1.0 NZ A:LYS237 4.6 7.5 1.0 HZ2 A:LYS237 4.6 7.5 1.0 N4 A:VHR401 4.6 7.6 1.0 SG A:CYS382 4.6 7.2 1.0 HB3 A:ALA178 4.7 8.7 1.0 CB A:PRO203 4.7 7.6 1.0 HB2 A:SER202 4.7 8.2 1.0 CE A:LYS237 4.8 7.3 1.0 HG23 A:THR145 4.8 8.6 1.0 O3 A:VHR401 4.8 7.9 1.0 HG21 A:THR145 4.9 8.6 1.0 CB A:ALA178 4.9 9.1 1.0 CD A:PRO108 4.9 7.7 1.0 HD3 A:PRO203 5.0 7.5 1.0 HD3 A:PRO108 5.0 7.8 1.0

Iron binding site 3 out of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:7.2 occ:1.00 FE1 A:SF4402 0.0 7.2 1.0 S2 A:SF4402 2.2 7.4 1.0 SG A:CYS382 2.3 7.2 1.0 S3 A:SF4402 2.3 7.3 1.0 S4 A:SF4402 2.3 7.3 1.0 FE4 A:SF4402 2.7 7.3 1.0 FE3 A:SF4402 2.7 7.4 1.0 FE2 A:SF4402 2.8 7.1 1.0 HA A:CYS382 2.8 7.1 1.0 HG A:CYS382 3.2 7.2 0.0 H3 A:VHR401 3.3 7.8 1.0 CB A:CYS382 3.3 7.2 1.0 CA A:CYS382 3.4 7.1 1.0 HB3 A:CYS382 3.6 7.2 1.0 C3 A:VHR401 3.7 7.0 1.0 O3 A:VHR401 3.9 7.9 1.0 N A:CYS382 3.9 7.3 1.0 S1 A:SF4402 4.0 7.4 1.0 FE1 A:VHR401 4.1 7.2 1.0 H A:CYS382 4.1 7.2 1.0 HB2 A:CYS382 4.2 7.2 1.0 HB2 A:CYS234 4.2 7.5 1.0 HG A:CYS234 4.2 7.6 0.0 C2 A:VHR401 4.2 7.7 1.0 HS2 A:VHR401 4.3 7.4 1.0 S2 A:VHR401 4.3 7.3 1.0 HG2 A:PRO233 4.4 7.5 1.0 H1 A:VHR401 4.5 7.9 1.0 HB2 A:CYS378 4.5 7.9 1.0 HG A:CYS378 4.5 7.7 0.0 C A:GLY381 4.6 7.2 1.0 SG A:CYS234 4.7 7.6 1.0 HB2 A:CYS179 4.7 7.1 1.0 C A:CYS382 4.8 6.9 1.0 SD A:MET376 4.8 10.5 1.0 H4 A:VHR401 4.8 7.8 1.0 HA A:CYS179 4.8 7.0 1.0 HA3 A:GLY385 4.8 7.6 1.0 SG A:CYS179 4.8 7.2 1.0 H A:CYS378 4.8 7.6 1.0 HD2 A:PRO180 4.9 7.5 1.0 HB3 A:MET376 4.9 8.7 1.0 SG A:CYS378 4.9 7.7 1.0 CB A:CYS234 4.9 7.3 1.0 HA2 A:GLY381 5.0 7.6 1.0 O A:CYS382 5.0 7.5 1.0 O A:GLY381 5.0 7.6 1.0

Iron binding site 4 out of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:7.1 occ:1.00 FE2 A:SF4402 0.0 7.1 1.0 S1 A:SF4402 2.3 7.4 1.0 SG A:CYS179 2.3 7.2 1.0 S3 A:SF4402 2.3 7.3 1.0 S4 A:SF4402 2.3 7.3 1.0 FE4 A:SF4402 2.7 7.3 1.0 FE3 A:SF4402 2.7 7.4 1.0 HG A:CYS179 2.8 7.2 0.0 FE1 A:SF4402 2.8 7.2 1.0 H A:ALA377 3.1 7.1 1.0 HB2 A:CYS179 3.3 7.1 1.0 CB A:CYS179 3.3 7.0 1.0 HB3 A:ALA377 3.4 7.5 1.0 HA A:CYS179 3.5 7.0 1.0 H A:GLY181 3.6 7.2 1.0 HD2 A:PRO180 3.6 7.5 1.0 CA A:CYS179 3.9 7.2 1.0 S2 A:SF4402 3.9 7.4 1.0 H3 A:VHR401 3.9 7.8 1.0 N A:ALA377 4.0 7.0 1.0 H A:CYS378 4.0 7.6 1.0 HB3 A:CYS179 4.2 7.1 1.0 HA A:MET376 4.2 7.8 1.0 CB A:ALA377 4.2 7.7 1.0 HG A:CYS234 4.2 7.6 0.0 HB2 A:ALA377 4.3 7.5 1.0 C A:CYS179 4.4 6.9 1.0 H A:TRP182 4.4 7.5 1.0 HA3 A:GLY181 4.4 7.5 1.0 N A:GLY181 4.4 6.8 1.0 CD A:PRO180 4.4 7.3 1.0 N A:PRO180 4.5 7.0 1.0 CA A:ALA377 4.6 7.1 1.0 SG A:CYS378 4.7 7.7 1.0 N A:CYS378 4.7 7.5 1.0 H4 A:VHR401 4.7 7.8 1.0 HB3 A:MET376 4.7 8.7 1.0 SG A:CYS382 4.7 7.2 1.0 SG A:CYS234 4.8 7.6 1.0 HG2 A:PRO180 4.8 8.1 1.0 C2 A:VHR401 4.8 7.7 1.0 C A:MET376 4.9 7.3 1.0 HB3 A:ALA236 4.9 7.9 1.0 CA A:MET376 4.9 7.8 1.0 HS2 A:VHR401 5.0 7.4 1.0 CA A:GLY181 5.0 8.0 1.0 HG A:CYS378 5.0 7.7 0.0 HB1 A:ALA377 5.0 7.5 1.0

Iron binding site 5 out of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:7.4 occ:1.00 FE3 A:SF4402 0.0 7.4 1.0 S4 A:SF4402 2.3 7.3 1.0 SG A:CYS378 2.3 7.7 1.0 HG A:CYS378 2.3 7.7 0.0 S2 A:SF4402 2.3 7.4 1.0 S1 A:SF4402 2.3 7.4 1.0 FE4 A:SF4402 2.6 7.3 1.0 FE2 A:SF4402 2.7 7.1 1.0 FE1 A:SF4402 2.7 7.2 1.0 HB2 A:CYS378 3.0 7.9 1.0 CB A:CYS378 3.2 8.1 1.0 H A:CYS378 3.3 7.6 1.0 HA2 A:GLY385 3.6 7.6 1.0 N A:CYS378 3.7 7.5 1.0 HB3 A:ALA377 3.8 7.5 1.0 S3 A:SF4402 3.9 7.3 1.0 HA A:CYS382 3.9 7.1 1.0 HB3 A:CYS378 4.0 7.9 1.0 CA A:CYS378 4.1 7.8 1.0 HA3 A:GLY385 4.1 7.6 1.0 O A:HOH537 4.2 8.8 1.0 H A:GLY386 4.3 7.6 1.0 H A:ALA377 4.3 7.1 1.0 CA A:GLY385 4.3 7.5 1.0 SG A:CYS234 4.5 7.6 1.0 HG A:CYS234 4.6 7.6 0.0 HA A:CYS378 4.6 7.7 1.0 C A:ALA377 4.6 7.7 1.0 HB2 A:CYS69 4.7 8.0 1.0 HB2 A:CYS234 4.7 7.5 1.0 CB A:ALA377 4.7 7.7 1.0 SG A:CYS179 4.7 7.2 1.0 N A:ALA377 4.7 7.0 1.0 CA A:CYS382 4.8 7.1 1.0 HA A:CYS69 4.8 7.8 1.0 HE21 A:GLN71 4.8 9.0 1.0 HG A:CYS179 4.8 7.2 0.0 CA A:ALA377 4.9 7.1 1.0 SG A:CYS382 4.9 7.2 1.0

Iron binding site 6 out of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:7.3 occ:1.00 FE4 A:SF4402 0.0 7.3 1.0 HG A:CYS234 2.0 7.6 0.0 S3 A:SF4402 2.2 7.3 1.0 SG A:CYS234 2.3 7.6 1.0 S1 A:SF4402 2.3 7.4 1.0 S2 A:SF4402 2.3 7.4 1.0 FE3 A:SF4402 2.6 7.4 1.0 FE2 A:SF4402 2.7 7.1 1.0 FE1 A:SF4402 2.7 7.2 1.0 HB2 A:CYS234 3.0 7.5 1.0 CB A:CYS234 3.2 7.3 1.0 HD2 A:PRO180 3.7 7.5 1.0 HB3 A:ALA236 3.7 7.9 1.0 S4 A:SF4402 3.8 7.3 1.0 HB3 A:CYS234 3.9 7.5 1.0 O A:HOH537 3.9 8.8 1.0 HG2 A:LYS237 3.9 7.0 1.0 O3 A:VHR401 4.0 7.9 1.0 HG2 A:PRO180 4.1 8.1 1.0 HA A:CYS234 4.2 7.6 1.0 HE2 A:LYS237 4.2 7.4 1.0 CA A:CYS234 4.3 7.7 1.0 HG A:CYS378 4.3 7.7 0.0 H A:GLY181 4.4 7.2 1.0 C3 A:VHR401 4.5 7.0 1.0 H A:ALA236 4.5 7.8 1.0 CD A:PRO180 4.6 7.3 1.0 SG A:CYS378 4.6 7.7 1.0 H A:LYS237 4.6 7.3 1.0 SG A:CYS382 4.7 7.2 1.0 CB A:ALA236 4.7 8.0 1.0 SG A:CYS179 4.7 7.2 1.0 HS2 A:VHR401 4.7 7.4 1.0 HG2 A:PRO233 4.8 7.5 1.0 CG A:PRO180 4.8 8.3 1.0 HA A:CYS179 4.8 7.0 1.0 HA A:CYS382 4.8 7.1 1.0 CG A:LYS237 4.8 7.0 1.0 HG3 A:LYS237 4.9 7.0 1.0 HA3 A:GLY385 4.9 7.6 1.0 H A:GLY386 4.9 7.6 1.0 HB2 A:ALA236 5.0 7.9 1.0

Iron binding site 7 out of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe403 b:7.8 occ:1.00 FE1 A:SF4403 0.0 7.8 1.0 S4 A:SF4403 2.3 8.0 1.0 SG A:CYS69 2.3 8.1 1.0 S2 A:SF4403 2.3 8.1 1.0 S3 A:SF4403 2.3 8.0 1.0 FE4 A:SF4403 2.7 7.8 1.0 FE2 A:SF4403 2.8 7.8 1.0 FE3 A:SF4403 2.8 7.8 1.0 H A:CYS69 2.9 7.8 1.0 HG A:CYS69 3.1 8.1 0.0 H A:GLY70 3.3 7.8 1.0 HD2 A:PRO46 3.5 8.9 1.0 H A:GLN71 3.6 7.5 1.0 CB A:CYS69 3.6 8.0 1.0 N A:CYS69 3.6 7.9 1.0 HB3 A:CYS69 3.8 8.0 1.0 N A:GLY70 3.9 7.7 1.0 S1 A:SF4403 3.9 8.2 1.0 HG13 A:ILE67 4.0 8.4 1.0 CA A:CYS69 4.0 7.8 1.0 HG12 A:ILE67 4.1 8.4 1.0 H A:ASN68 4.1 7.8 1.0 H A:CYS72 4.1 7.7 1.0 HD3 A:PRO46 4.1 8.9 1.0 H A:ILE67 4.1 7.6 1.0 CD A:PRO46 4.2 8.9 1.0 HA A:CYS45 4.3 8.5 1.0 C A:CYS69 4.3 7.7 1.0 N A:GLN71 4.4 7.3 1.0 HB2 A:CYS69 4.4 8.0 1.0 HB2 A:GLN71 4.4 8.2 1.0 N A:ASN68 4.4 7.7 1.0 CG1 A:ILE67 4.5 8.3 1.0 SG A:CYS72 4.6 8.4 1.0 C A:ASN68 4.6 7.7 1.0 HG3 A:PRO46 4.7 9.2 1.0 SG A:CYS66 4.7 8.1 1.0 HA2 A:GLY70 4.8 8.0 1.0 HA A:ASN68 4.8 7.9 1.0 CA A:GLY70 4.8 8.3 1.0 O A:HOH630 4.8 9.3 1.0 HG A:CYS72 4.8 8.4 0.0 SG A:CYS45 4.8 8.4 1.0 N A:ILE67 4.8 7.5 1.0 CG A:PRO46 4.9 9.1 1.0 CA A:ASN68 4.9 8.1 1.0 HA A:CYS69 5.0 7.8 1.0 HG2 A:PRO46 5.0 9.2 1.0 N A:CYS72 5.0 7.6 1.0

Iron binding site 8 out of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe403 b:7.8 occ:1.00 FE2 A:SF4403 0.0 7.8 1.0 S3 A:SF4403 2.3 8.0 1.0 S1 A:SF4403 2.3 8.2 1.0 SG A:CYS66 2.3 8.1 1.0 S4 A:SF4403 2.3 8.0 1.0 FE4 A:SF4403 2.7 7.8 1.0 FE3 A:SF4403 2.7 7.8 1.0 FE1 A:SF4403 2.8 7.8 1.0 HG A:CYS66 3.0 8.1 0.0 H A:ASN68 3.2 7.8 1.0 HA A:CYS66 3.2 8.1 1.0 CB A:CYS66 3.4 8.1 1.0 H A:ILE67 3.4 7.6 1.0 HB2 A:CYS66 3.5 8.1 1.0 CA A:CYS66 3.7 8.1 1.0 S2 A:SF4403 3.9 8.1 1.0 N A:ILE67 4.0 7.5 1.0 HD11 A:ILE60 4.0 10.1 1.0 N A:ASN68 4.0 7.7 1.0 H A:CYS69 4.0 7.8 1.0 HB3 A:ALA49 4.1 9.4 1.0 HA A:ASN68 4.2 7.9 1.0 C A:CYS66 4.2 7.7 1.0 HB3 A:CYS66 4.2 8.1 1.0 HG A:CYS72 4.4 8.4 0.0 HG23 A:ILE60 4.5 9.7 1.0 H A:GLY70 4.5 7.8 1.0 CA A:ASN68 4.6 8.1 1.0 HB A:VAL28 4.7 14.5 1.0 HB1 A:ALA49 4.7 9.4 1.0 CB A:ALA49 4.8 9.3 1.0 N A:CYS69 4.8 7.9 1.0 HD13 A:ILE60 4.8 10.1 1.0 CD1 A:ILE60 4.8 10.3 1.0 SG A:CYS72 4.8 8.4 1.0 HG12 A:ILE67 4.8 8.4 1.0 SG A:CYS45 4.8 8.4 1.0 HG21 A:VAL28 4.8 15.8 1.0 HB2 A:ALA49 4.9 9.4 1.0 HG21 A:ILE60 4.9 9.7 1.0 HD2 A:PRO46 4.9 8.9 1.0 C A:ILE67 4.9 7.8 1.0 HG12 A:ILE60 5.0 9.7 1.0 SG A:CYS69 5.0 8.1 1.0

Iron binding site 9 out of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe403 b:7.8 occ:1.00 FE3 A:SF4403 0.0 7.8 1.0 S2 A:SF4403 2.3 8.1 1.0 S1 A:SF4403 2.3 8.2 1.0 SG A:CYS45 2.3 8.4 1.0 S4 A:SF4403 2.3 8.0 1.0 FE4 A:SF4403 2.7 7.8 1.0 FE2 A:SF4403 2.7 7.8 1.0 HG A:CYS45 2.8 8.4 0.0 FE1 A:SF4403 2.8 7.8 1.0 HD2 A:PRO46 3.0 8.9 1.0 HB2 A:CYS45 3.2 8.5 1.0 HA A:CYS45 3.3 8.5 1.0 CB A:CYS45 3.3 8.6 1.0 HB3 A:ALA49 3.3 9.4 1.0 HG13 A:ILE50 3.6 9.2 1.0 HD13 A:ILE50 3.7 9.5 1.0 CA A:CYS45 3.8 8.2 1.0 S3 A:SF4403 3.9 8.0 1.0 CD A:PRO46 3.9 8.9 1.0 HG1 A:THR47 4.0 10.8 0.0 HB3 A:CYS45 4.1 8.5 1.0 CB A:ALA49 4.3 9.3 1.0 HD3 A:PRO46 4.3 8.9 1.0 H A:ALA49 4.3 9.8 1.0 CG1 A:ILE50 4.3 9.1 1.0 CD1 A:ILE50 4.3 9.7 1.0 HA A:CYS66 4.4 8.1 1.0 HG A:CYS72 4.4 8.4 0.0 HB2 A:ALA49 4.4 9.4 1.0 H A:THR47 4.4 9.3 1.0 HB3 A:CYS72 4.5 8.2 1.0 HD12 A:ILE50 4.5 9.5 1.0 OG1 A:THR47 4.5 10.9 1.0 HG12 A:ILE50 4.5 9.2 1.0 C A:CYS45 4.6 9.0 1.0 N A:PRO46 4.6 8.6 1.0 H A:ILE67 4.7 7.6 1.0 HB1 A:ALA49 4.7 9.4 1.0 HG2 A:PRO46 4.8 9.2 1.0 SG A:CYS69 4.8 8.1 1.0 SG A:CYS72 4.9 8.4 1.0 SG A:CYS66 4.9 8.1 1.0 CG A:PRO46 4.9 9.1 1.0 N A:CYS45 4.9 8.4 1.0

Iron binding site 10 out of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Htrans- Like State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe403 b:7.8 occ:1.00 FE4 A:SF4403 0.0 7.8 1.0 HG A:CYS72 2.1 8.4 0.0 S2 A:SF4403 2.3 8.1 1.0 SG A:CYS72 2.3 8.4 1.0 S1 A:SF4403 2.3 8.2 1.0 S3 A:SF4403 2.3 8.0 1.0 FE2 A:SF4403 2.7 7.8 1.0 FE3 A:SF4403 2.7 7.8 1.0 FE1 A:SF4403 2.7 7.8 1.0 HB3 A:CYS72 3.0 8.2 1.0 H A:CYS72 3.3 7.7 1.0 CB A:CYS72 3.3 8.4 1.0 HD13 A:ILE50 3.4 9.5 1.0 HG13 A:VAL28 3.8 16.4 1.0 S4 A:SF4403 3.9 8.0 1.0 HB2 A:CYS72 4.0 8.3 1.0 H A:GLY70 4.0 7.8 1.0 N A:CYS72 4.1 7.6 1.0 HD13 A:ILE60 4.1 10.1 1.0 CA A:CYS72 4.3 7.8 1.0 HD11 A:ILE60 4.3 10.1 1.0 CD1 A:ILE50 4.3 9.7 1.0 HA2 A:GLY70 4.4 8.0 1.0 H A:GLN71 4.4 7.5 1.0 HG21 A:VAL28 4.5 15.8 1.0 HG13 A:ILE50 4.6 9.2 1.0 H A:LEU73 4.6 7.9 1.0 SG A:CYS69 4.6 8.1 1.0 HB2 A:CYS45 4.6 8.5 1.0 HG12 A:ILE50 4.6 9.2 1.0 CG1 A:VAL28 4.6 17.2 1.0 N A:GLY70 4.7 7.7 1.0 CD1 A:ILE60 4.7 10.3 1.0 SG A:CYS66 4.7 8.1 1.0 HB A:VAL28 4.7 14.5 1.0 HG12 A:VAL28 4.8 16.4 1.0 CG1 A:ILE50 4.8 9.1 1.0 N A:GLN71 4.8 7.3 1.0 HD12 A:ILE50 4.8 9.5 1.0 SG A:CYS45 4.8 8.4 1.0 HD11 A:ILE50 4.8 9.5 1.0 CA A:GLY70 4.9 8.3 1.0 HA A:CYS45 4.9 8.5 1.0 HA A:CYS72 4.9 7.9 1.0 H A:CYS69 5.0 7.8 1.0 HG A:CYS45 5.0 8.4 0.0

M.A.Martini, K.Bikbaev, Y.Pang, C.Lorent, C.Wiemann, N.Breuer, I.Zebger, S.Debeer, I.Span, R.Bjornsson, J.A.Birrell, P.Rodriguez-Macia. Binding of Exogenous Cyanide Reveals New Active-Site States in [Fefe] Hydrogenases Chem Sci V. 14 2826 2023.
ISSN: ESSN 2041-6539
DOI: 10.1039/D2SC06098A