Iron in PDB 4s2a: Crystal Structure of Caulobacter Crescentus Thic with FE4S4 Cluster at Remote Site (Holo Form)

All present enzymatic activity of Crystal Structure of Caulobacter Crescentus Thic with FE4S4 Cluster at Remote Site (Holo Form):
4.1.99.17;

The structure of Crystal Structure of Caulobacter Crescentus Thic with FE4S4 Cluster at Remote Site (Holo Form), PDB code: 4s2a was solved by M.K.Fenwick, A.P.Mehta, Y.Zhang, S.Abdelwahed, T.P.Begley, S.E.Ealick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.55 / 2.93
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	116.657, 68.922, 97.620, 90.00, 120.30, 90.00
R / Rfree (%)	19.4 / 24.6

The binding sites of Iron atom in the Crystal Structure of Caulobacter Crescentus Thic with FE4S4 Cluster at Remote Site (Holo Form) (pdb code 4s2a). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Caulobacter Crescentus Thic with FE4S4 Cluster at Remote Site (Holo Form), PDB code: 4s2a:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Caulobacter Crescentus Thic with FE4S4 Cluster at Remote Site (Holo Form)


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 Caulobacter Crescentus Thic with FE4S4 Cluster at Remote Site (Holo Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe700 b:29.5 occ:1.00 FE1 A:SF4700 0.0 29.5 1.0 S2 A:SF4700 2.2 17.8 1.0 S3 A:SF4700 2.2 29.3 1.0 S4 A:SF4700 2.2 20.8 1.0 SG A:CYS561 2.3 34.5 1.0 FE2 A:SF4700 2.7 26.3 1.0 FE4 A:SF4700 2.8 21.4 1.0 FE3 A:SF4700 2.8 25.5 1.0 CB A:CYS561 2.8 24.8 1.0 CA A:CYS561 3.4 23.6 1.0 S1 A:SF4700 3.8 18.9 1.0 N A:CYS561 4.3 26.2 1.0 CB A:CYS564 4.4 23.6 1.0 C A:CYS561 4.5 32.3 1.0 O A:CYS561 4.6 40.3 1.0 SG A:CYS564 4.8 17.0 1.0 SG A:CYS569 4.8 23.8 1.0 CD2 A:PHE560 5.0 25.1 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Caulobacter Crescentus Thic with FE4S4 Cluster at Remote Site (Holo Form)


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 Caulobacter Crescentus Thic with FE4S4 Cluster at Remote Site (Holo Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe700 b:26.3 occ:1.00 FE2 A:SF4700 0.0 26.3 1.0 S1 A:SF4700 2.2 18.9 1.0 S3 A:SF4700 2.2 29.3 1.0 S4 A:SF4700 2.2 20.8 1.0 SG A:CYS564 2.3 17.0 1.0 FE4 A:SF4700 2.7 21.4 1.0 FE1 A:SF4700 2.7 29.5 1.0 FE3 A:SF4700 2.8 25.5 1.0 CB A:CYS564 2.8 23.6 1.0 S2 A:SF4700 3.7 17.8 1.0 CG A:MET596 4.3 25.8 1.0 CA A:CYS564 4.3 27.9 1.0 CA A:LYS567 4.4 22.5 1.0 N A:PHE568 4.5 26.2 1.0 CA A:CYS561 4.7 23.6 1.0 O A:CYS561 4.8 40.3 1.0 SG A:CYS569 4.8 23.8 1.0 CB A:CYS561 4.8 24.8 1.0 SG A:CYS561 4.9 34.5 1.0 SD A:MET596 4.9 25.3 1.0 C A:LYS567 4.9 25.6 1.0 N A:LYS567 4.9 23.4 1.0 CD2 A:PHE568 5.0 27.8 1.0 C A:CYS564 5.0 30.8 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Caulobacter Crescentus Thic with FE4S4 Cluster at Remote Site (Holo Form)


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 Caulobacter Crescentus Thic with FE4S4 Cluster at Remote Site (Holo Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe700 b:25.5 occ:1.00 FE3 A:SF4700 0.0 25.5 1.0 S4 A:SF4700 2.2 20.8 1.0 S1 A:SF4700 2.2 18.9 1.0 S2 A:SF4700 2.2 17.8 1.0 SG A:CYS569 2.3 23.8 1.0 FE4 A:SF4700 2.7 21.4 1.0 FE2 A:SF4700 2.8 26.3 1.0 FE1 A:SF4700 2.8 29.5 1.0 CB A:CYS569 3.1 21.3 1.0 S3 A:SF4700 3.8 29.3 1.0 N A:CYS569 3.8 28.9 1.0 CA A:CYS569 4.1 27.1 1.0 N A:PHE568 4.5 26.2 1.0 CA A:LYS567 4.7 22.5 1.0 C A:LYS567 4.8 25.6 1.0 SG A:CYS561 4.8 34.5 1.0 SG A:CYS564 4.8 17.0 1.0 C A:PHE568 5.0 23.1 1.0 CG A:LYS567 5.0 23.2 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Caulobacter Crescentus Thic with FE4S4 Cluster at Remote Site (Holo Form)


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 Caulobacter Crescentus Thic with FE4S4 Cluster at Remote Site (Holo Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe700 b:21.4 occ:1.00 FE4 A:SF4700 0.0 21.4 1.0 S3 A:SF4700 2.2 29.3 1.0 S2 A:SF4700 2.2 17.8 1.0 S1 A:SF4700 2.2 18.9 1.0 FE3 A:SF4700 2.7 25.5 1.0 FE2 A:SF4700 2.7 26.3 1.0 FE1 A:SF4700 2.8 29.5 1.0 S4 A:SF4700 3.7 20.8 1.0 CB A:MET596 4.2 22.6 1.0 CG A:MET596 4.4 25.8 1.0 SG A:CYS561 4.7 34.5 1.0 SG A:CYS564 4.7 17.0 1.0 SG A:CYS569 4.8 23.8 1.0 CB A:CYS569 4.9 21.3 1.0

M.K.Fenwick, A.P.Mehta, Y.Zhang, S.H.Abdelwahed, T.P.Begley, S.E.Ealick. Non-Canonical Active Site Architecture of the Radical Sam Thiamin Pyrimidine Synthase. Nat Commun V. 6 6480.
ISSN: ESSN 2041-1723
PubMed: 25813242
DOI: 10.1038/NCOMMS7480