Iron in PDB 6c3z: T477A Sirhp

All present enzymatic activity of T477A Sirhp:
1.8.1.2;

The structure of T477A Sirhp, PDB code: 6c3z was solved by M.E.Stroupe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.66 / 1.68
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.223, 77.317, 87.277, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 24.7

The structure of T477A Sirhp also contains other interesting chemical elements:

Potassium

(K)

1 atom

The binding sites of Iron atom in the T477A Sirhp (pdb code 6c3z). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 5 binding sites of Iron where determined in the T477A Sirhp, PDB code: 6c3z:
Jump to Iron binding site number: 1; 2; 3; 4; 5;

Iron binding site 1 out of 5 in the T477A Sirhp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of T477A Sirhp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:30.8 occ:1.00 FE1 A:SF4603 0.0 30.8 1.0 S3 A:SF4603 2.2 30.8 1.0 S2 A:SF4603 2.2 29.0 1.0 S4 A:SF4603 2.2 32.3 1.0 SG A:CYS434 2.4 29.1 1.0 FE4 A:SF4603 2.8 42.4 1.0 FE3 A:SF4603 2.8 30.2 1.0 FE2 A:SF4603 2.8 29.1 1.0 CB A:CYS434 3.3 32.2 1.0 N A:GLY478 3.6 28.9 1.0 S1 A:SF4603 3.7 33.0 1.0 CA A:GLY478 4.0 25.1 1.0 N A:SER436 4.0 29.2 1.0 CA A:SER436 4.2 32.7 1.0 CB A:SER436 4.2 30.6 1.0 N A:CYS479 4.3 25.3 1.0 CB A:CYS483 4.4 36.5 1.0 C A:GLY478 4.5 27.2 1.0 CA A:CYS434 4.6 25.8 1.0 C A:ALA477 4.6 25.5 1.0 N A:VAL435 4.7 28.0 1.0 SG A:CYS483 4.7 30.9 1.0 C A:CYS434 4.8 27.3 1.0 CA A:ALA477 4.9 24.5 1.0

Iron binding site 2 out of 5 in the T477A Sirhp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of T477A Sirhp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:29.1 occ:1.00 FE2 A:SF4603 0.0 29.1 1.0 S1 A:SF4603 2.2 33.0 1.0 S4 A:SF4603 2.2 32.3 1.0 S3 A:SF4603 2.2 30.8 1.0 SG A:CYS440 2.4 28.6 1.0 FE3 A:SF4603 2.8 30.2 1.0 FE4 A:SF4603 2.8 42.4 1.0 FE1 A:SF4603 2.8 30.8 1.0 CB A:CYS440 3.2 29.8 1.0 S2 A:SF4603 3.8 29.0 1.0 CA A:SER436 4.3 32.7 1.0 N A:SER436 4.3 29.2 1.0 C3A A:SRM604 4.3 30.7 1.0 CDA A:SRM604 4.5 36.5 1.0 CBA A:SRM604 4.5 34.3 1.0 N A:ALA443 4.6 30.4 1.0 CA A:CYS440 4.6 30.5 1.0 CB A:LEU442 4.7 28.4 1.0 CB A:ALA443 4.7 33.2 1.0 CA A:ALA443 4.7 29.4 1.0 C4A A:SRM604 4.7 32.2 1.0 C A:LEU442 4.8 26.9 1.0 SG A:CYS479 4.9 27.9 1.0 C2A A:SRM604 4.9 33.4 1.0 N A:LEU442 5.0 33.5 1.0

Iron binding site 3 out of 5 in the T477A Sirhp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of T477A Sirhp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:30.2 occ:1.00 FE3 A:SF4603 0.0 30.2 1.0 S1 A:SF4603 2.2 33.0 1.0 S2 A:SF4603 2.2 29.0 1.0 S4 A:SF4603 2.2 32.3 1.0 SG A:CYS479 2.4 27.9 1.0 FE2 A:SF4603 2.8 29.1 1.0 FE1 A:SF4603 2.8 30.8 1.0 FE4 A:SF4603 2.8 42.4 1.0 CB A:CYS479 3.3 28.2 1.0 N A:CYS479 3.5 25.3 1.0 S3 A:SF4603 3.8 30.8 1.0 CA A:CYS479 3.8 25.2 1.0 O A:CYS479 4.1 26.1 1.0 C A:CYS479 4.1 25.3 1.0 C A:GLY478 4.2 27.2 1.0 CB A:ASN481 4.2 31.3 1.0 ND2 A:ASN481 4.3 30.3 1.0 O A:LEU442 4.6 30.9 1.0 CA A:GLY478 4.7 25.1 1.0 N A:GLY478 4.7 28.9 1.0 N A:ASN481 4.7 31.0 1.0 SG A:CYS440 4.7 28.6 1.0 CG A:ASN481 4.7 32.6 1.0 CB A:LEU442 4.7 28.4 1.0 CA A:ALA443 4.8 29.4 1.0 SG A:CYS483 4.8 30.9 1.0 C A:LEU442 4.8 26.9 1.0 O A:GLY478 4.8 27.8 1.0 N A:ALA443 5.0 30.4 1.0

Iron binding site 4 out of 5 in the T477A Sirhp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of T477A Sirhp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:42.4 occ:1.00 FE4 A:SF4603 0.0 42.4 1.0 S1 A:SF4603 2.2 33.0 1.0 S3 A:SF4603 2.2 30.8 1.0 S2 A:SF4603 2.2 29.0 1.0 SG A:CYS483 2.3 30.9 1.0 FE1 A:SF4603 2.8 30.8 1.0 FE2 A:SF4603 2.8 29.1 1.0 FE3 A:SF4603 2.8 30.2 1.0 CB A:CYS483 3.0 36.5 1.0 S4 A:SF4603 3.7 32.3 1.0 NA A:SRM604 3.8 32.7 1.0 C4A A:SRM604 3.9 32.2 1.0 N A:CYS483 4.1 27.6 1.0 CA A:CYS483 4.2 24.9 1.0 C1A A:SRM604 4.2 35.5 1.0 FE A:SRM604 4.3 31.7 1.0 CHB A:SRM604 4.3 34.6 1.0 C3A A:SRM604 4.4 30.7 1.0 CB A:ASN481 4.5 31.3 1.0 ND A:SRM604 4.6 36.0 1.0 CHA A:SRM604 4.6 31.1 1.0 CB A:CYS434 4.6 32.2 1.0 C4D A:SRM604 4.7 34.2 1.0 C1B A:SRM604 4.7 24.8 1.0 SG A:CYS434 4.7 29.1 1.0 NB A:SRM604 4.8 27.1 1.0 SG A:CYS440 4.9 28.6 1.0 C2A A:SRM604 4.9 33.4 1.0 SG A:CYS479 4.9 27.9 1.0

Iron binding site 5 out of 5 in the T477A Sirhp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of T477A Sirhp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe604 b:31.7 occ:1.00 FE A:SRM604 0.0 31.7 1.0 NB A:SRM604 2.0 27.1 1.0 NC A:SRM604 2.0 30.4 1.0 ND A:SRM604 2.0 36.0 1.0 NA A:SRM604 2.0 32.7 1.0 O1 A:PO4601 2.3 35.8 1.0 SG A:CYS483 2.5 30.9 1.0 C4B A:SRM604 3.0 34.2 1.0 C1C A:SRM604 3.0 32.1 1.0 C4D A:SRM604 3.0 34.2 1.0 C4C A:SRM604 3.0 34.5 1.0 C1B A:SRM604 3.0 24.8 1.0 C1D A:SRM604 3.0 39.9 1.0 C4A A:SRM604 3.0 32.2 1.0 C1A A:SRM604 3.0 35.5 1.0 CHD A:SRM604 3.4 37.8 1.0 CHA A:SRM604 3.4 31.1 1.0 CHC A:SRM604 3.4 31.9 1.0 CHB A:SRM604 3.4 34.6 1.0 P A:PO4601 3.5 40.7 1.0 CB A:CYS483 3.5 36.5 1.0 O3 A:PO4601 3.6 28.6 1.0 C3B A:SRM604 4.2 28.3 1.0 FE4 A:SF4603 4.3 42.4 1.0 C2C A:SRM604 4.3 27.1 1.0 C2B A:SRM604 4.3 31.6 1.0 C3D A:SRM604 4.3 36.9 1.0 C3C A:SRM604 4.3 34.8 1.0 C2D A:SRM604 4.3 37.2 1.0 C3A A:SRM604 4.3 30.7 1.0 C2A A:SRM604 4.3 33.4 1.0 O2 A:PO4601 4.4 35.8 1.0 CA A:CYS483 4.4 24.9 1.0 O4 A:PO4601 4.5 32.5 1.0 NZ A:LYS215 4.7 38.9 1.0 CAB A:SRM604 4.9 35.9 1.0 NH2 A:ARG83 4.9 35.8 1.0 NZ A:LYS217 4.9 29.3 1.0 CMA A:SRM604 4.9 29.6 1.0 CDB A:SRM604 5.0 29.7 1.0

M.R.Cepeda, L.Mcgarry, J.M.Pennington, J.Krzystek, M.E.Stroupe. The Role of Extended FE4S4CLUSTER Ligands in Mediating Sulfite Reductase Hemoprotein Activity. Biochim. Biophys. Acta V.1866 933 2018.
ISSN: ISSN 0006-3002
PubMed: 29852252
DOI: 10.1016/J.BBAPAP.2018.05.013