Iron in PDB 4htr: N149W Variant of Sirhp Bound to Sulfite

All present enzymatic activity of N149W Variant of Sirhp Bound to Sulfite:
1.8.1.2;

The structure of N149W Variant of Sirhp Bound to Sulfite, PDB code: 4htr was solved by K.W.Smith, M.E.Stroupe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.07 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.458, 76.247, 81.382, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 18.4

The structure of N149W Variant of Sirhp Bound to Sulfite also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Iron atom in the N149W Variant of Sirhp Bound to Sulfite (pdb code 4htr). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 5 binding sites of Iron where determined in the N149W Variant of Sirhp Bound to Sulfite, PDB code: 4htr:
Jump to Iron binding site number: 1; 2; 3; 4; 5;

Iron binding site 1 out of 5 in the N149W Variant of Sirhp Bound to Sulfite


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of N149W Variant of Sirhp Bound to Sulfite within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:10.4 occ:0.86 FE1 A:SF4603 0.0 10.4 0.9 S4 A:SF4603 2.2 9.9 0.9 S2 A:SF4603 2.2 9.0 0.8 S3 A:SF4603 2.2 9.1 0.8 SG A:CYS434 2.3 11.2 1.0 FE4 A:SF4603 2.6 9.7 0.8 FE2 A:SF4603 2.7 10.6 0.8 FE3 A:SF4603 2.8 11.1 0.9 CB A:CYS434 3.3 9.1 1.0 N A:GLY478 3.6 8.9 1.0 S1 A:SF4603 3.8 8.7 0.8 N A:SER436 3.9 13.5 1.0 CA A:GLY478 3.9 10.5 1.0 CA A:SER436 4.1 12.8 1.0 N A:CYS479 4.2 9.6 1.0 OG1 A:THR477 4.3 12.4 1.0 CB A:CYS483 4.4 9.8 1.0 CB A:SER436 4.4 13.6 1.0 SG A:CYS483 4.4 11.3 1.0 C A:GLY478 4.4 11.8 1.0 CA A:CYS434 4.6 8.7 1.0 C A:THR477 4.7 9.8 1.0 N A:VAL435 4.7 11.7 1.0 C A:CYS434 4.7 11.8 1.0 SG A:CYS440 4.9 13.8 1.0 SG A:CYS479 4.9 12.5 1.0

Iron binding site 2 out of 5 in the N149W Variant of Sirhp Bound to Sulfite


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of N149W Variant of Sirhp Bound to Sulfite within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:10.6 occ:0.84 FE2 A:SF4603 0.0 10.6 0.8 S3 A:SF4603 2.2 9.1 0.8 S4 A:SF4603 2.2 9.9 0.9 S1 A:SF4603 2.2 8.7 0.8 SG A:CYS440 2.2 13.8 1.0 FE3 A:SF4603 2.7 11.1 0.9 FE4 A:SF4603 2.7 9.7 0.8 FE1 A:SF4603 2.7 10.4 0.9 CB A:CYS440 3.2 11.9 1.0 S2 A:SF4603 3.8 9.0 0.8 CA A:SER436 4.4 12.8 1.0 C3A A:SRM604 4.4 13.5 0.8 N A:SER436 4.4 13.5 1.0 CBA A:SRM604 4.5 15.2 0.9 N A:ALA443 4.5 14.6 1.0 CB A:LEU442 4.6 16.6 1.0 CDA A:SRM604 4.6 15.7 0.8 SG A:CYS479 4.6 12.5 1.0 CA A:CYS440 4.6 14.8 1.0 CA A:ALA443 4.7 13.3 1.0 C4A A:SRM604 4.7 10.9 0.8 C A:LEU442 4.8 19.0 1.0 SG A:CYS434 4.8 11.2 1.0 SG A:CYS483 4.8 11.3 1.0 CB A:ALA443 4.9 16.2 1.0 C2A A:SRM604 5.0 12.3 0.8 N A:LEU442 5.0 14.9 1.0

Iron binding site 3 out of 5 in the N149W Variant of Sirhp Bound to Sulfite


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of N149W Variant of Sirhp Bound to Sulfite within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:11.1 occ:0.89 FE3 A:SF4603 0.0 11.1 0.9 S2 A:SF4603 2.2 9.0 0.8 S4 A:SF4603 2.2 9.9 0.9 S1 A:SF4603 2.2 8.7 0.8 SG A:CYS479 2.2 12.5 1.0 FE2 A:SF4603 2.7 10.6 0.8 FE4 A:SF4603 2.7 9.7 0.8 FE1 A:SF4603 2.8 10.4 0.9 CB A:CYS479 3.3 11.8 1.0 N A:CYS479 3.4 9.6 1.0 CA A:CYS479 3.8 9.5 1.0 S3 A:SF4603 3.8 9.1 0.8 O A:CYS479 4.1 11.5 1.0 C A:CYS479 4.1 11.8 1.0 CB A:ASN481 4.1 11.7 1.0 C A:GLY478 4.1 11.8 1.0 ND2 A:ASN481 4.3 18.6 1.0 SG A:CYS440 4.6 13.8 1.0 CA A:GLY478 4.6 10.5 1.0 SG A:CYS483 4.6 11.3 1.0 O A:LEU442 4.7 17.6 1.0 N A:GLY478 4.7 8.9 1.0 N A:ASN481 4.7 9.2 1.0 CB A:LEU442 4.7 16.6 1.0 CG A:ASN481 4.7 14.6 1.0 C A:LEU442 4.8 19.0 1.0 O A:GLY478 4.8 11.7 1.0 N A:GLY482 4.9 11.1 1.0 CA A:ALA443 4.9 13.3 1.0 SG A:CYS434 4.9 11.2 1.0 CA A:ASN481 4.9 11.7 1.0 N A:PRO480 5.0 11.3 1.0

Iron binding site 4 out of 5 in the N149W Variant of Sirhp Bound to Sulfite


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of N149W Variant of Sirhp Bound to Sulfite within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:9.7 occ:0.82 FE4 A:SF4603 0.0 9.7 0.8 S1 A:SF4603 2.2 8.7 0.8 S3 A:SF4603 2.2 9.1 0.8 SG A:CYS483 2.2 11.3 1.0 S2 A:SF4603 2.2 9.0 0.8 FE1 A:SF4603 2.6 10.4 0.9 FE2 A:SF4603 2.7 10.6 0.8 FE3 A:SF4603 2.7 11.1 0.9 CB A:CYS483 3.1 9.8 1.0 S4 A:SF4603 3.7 9.9 0.9 NA A:SRM604 3.8 10.5 0.8 C4A A:SRM604 3.9 10.9 0.8 N A:CYS483 4.1 10.2 1.0 C1A A:SRM604 4.2 11.7 0.7 FE A:SRM604 4.2 10.6 0.8 CA A:CYS483 4.3 9.8 1.0 CHB A:SRM604 4.3 11.6 0.9 C3A A:SRM604 4.4 13.5 0.8 ND A:SRM604 4.4 11.3 0.7 CB A:ASN481 4.5 11.7 1.0 SG A:CYS434 4.5 11.2 1.0 C4D A:SRM604 4.6 13.0 0.8 CHA A:SRM604 4.6 13.0 0.8 CB A:CYS434 4.6 9.1 1.0 SG A:CYS440 4.7 13.8 1.0 SG A:CYS479 4.7 12.5 1.0 C1B A:SRM604 4.7 10.5 0.7 NB A:SRM604 4.7 10.1 0.7 C2A A:SRM604 4.9 12.3 0.8 N A:GLY482 5.0 11.1 1.0 C1D A:SRM604 5.0 11.4 0.8

Iron binding site 5 out of 5 in the N149W Variant of Sirhp Bound to Sulfite


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of N149W Variant of Sirhp Bound to Sulfite within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe604 b:10.6 occ:0.85 FE A:SRM604 0.0 10.6 0.8 NC A:SRM604 2.0 11.6 0.9 NB A:SRM604 2.0 10.1 0.7 NA A:SRM604 2.0 10.5 0.8 ND A:SRM604 2.0 11.3 0.7 S A:SO3601 2.2 14.6 0.7 SG A:CYS483 2.5 11.3 1.0 O3 A:SO3601 2.8 14.6 0.5 C4A A:SRM604 3.0 10.9 0.8 C4B A:SRM604 3.0 10.9 0.8 C1C A:SRM604 3.0 10.9 0.9 C1D A:SRM604 3.0 11.4 0.8 C4D A:SRM604 3.0 13.0 0.8 C4C A:SRM604 3.0 11.0 0.8 C1B A:SRM604 3.0 10.5 0.7 C1A A:SRM604 3.0 11.7 0.7 O2 A:SO3601 3.0 14.8 0.5 O1 A:SO3601 3.2 21.6 0.9 CHC A:SRM604 3.4 11.2 0.9 CHD A:SRM604 3.4 11.4 0.8 CHB A:SRM604 3.4 11.6 0.9 CHA A:SRM604 3.4 13.0 0.8 CB A:CYS483 3.5 9.8 1.0 FE4 A:SF4603 4.2 9.7 0.8 C3B A:SRM604 4.2 11.8 1.0 C3A A:SRM604 4.3 13.5 0.8 C2C A:SRM604 4.3 10.6 0.8 C3D A:SRM604 4.3 12.8 0.7 C3C A:SRM604 4.3 11.3 0.9 C2D A:SRM604 4.3 12.2 0.9 C2B A:SRM604 4.3 9.1 0.8 C2A A:SRM604 4.3 12.3 0.8 CA A:CYS483 4.4 9.8 1.0 NZ A:LYS215 4.6 22.7 1.0 NZ A:LYS217 4.7 12.9 1.0 CAB A:SRM604 4.9 11.7 1.0 CMA A:SRM604 4.9 16.1 0.9 CDB A:SRM604 5.0 12.5 1.0 N A:CYS483 5.0 10.2 1.0

K.W.Smith, M.E.Stroupe. Mutational Analysis of Sulfite Reductase Hemoprotein Reveals the Mechanism For Coordinated Electron and Proton Transfer. Biochemistry V. 51 9857 2012.
ISSN: ISSN 0006-2960
PubMed: 23153334
DOI: 10.1021/BI300947A