Arsenic in PDB 1w2k: TF7A_4380 Complex

All present enzymatic activity of TF7A_4380 Complex:
3.4.21.21;

The structure of TF7A_4380 Complex, PDB code: 1w2k was solved by D.W.Banner, A.D'arcy, K.Groebke-Zbinden, J.Ackermann, D.Kirchhofer, Y.-H.Ji, T.B.Tschopp, S.Wallbaum, L.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.82 / 3.0
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.874, 82.638, 123.722, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The structure of TF7A_4380 Complex also contains other interesting chemical elements:

Calcium

(Ca)

9 atoms

The binding sites of Arsenic atom in the TF7A_4380 Complex (pdb code 1w2k). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total only one binding site of Arsenic was determined in the TF7A_4380 Complex, PDB code: 1w2k:

Arsenic binding site 1 out of 1 in the TF7A_4380 Complex


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of TF7A_4380 Complex within 5.0Å range: probe atom residue distance (Å) B Occ H:As1260 b:45.4 occ:0.50 AS H:CAC1260 0.0 45.4 0.5 O2 H:CAC1260 1.6 45.9 0.5 O1 H:CAC1260 1.6 44.6 0.5 C2 H:CAC1260 1.9 46.5 0.5 C1 H:CAC1260 1.9 46.4 0.5 ND1 H:HIS224 3.8 18.5 1.0 OG H:SER170B 3.8 22.6 1.0 N H:PHE225 4.1 5.2 1.0 O H:HOH2152 4.1 15.0 1.0 O H:PHE225 4.1 2.2 1.0 CB H:SER170B 4.3 24.2 1.0 CB H:HIS224 4.4 10.5 1.0 CA H:HIS224 4.4 7.8 1.0 CG H:HIS224 4.5 16.1 1.0 C H:HIS224 4.8 7.3 1.0 CE1 H:HIS224 4.8 18.2 1.0 CG2 H:VAL227 4.8 3.8 1.0 SG H:CYS168 4.8 5.1 1.0 CD1 H:ILE176 4.8 11.7 1.0 C H:PHE225 4.9 2.2 1.0 CA H:PHE225 4.9 2.7 1.0

K.Groebke-Zbinden, D.W.Banner, J.Ackermann, A.D'arcy, D.Kirchhofer, Y.-H.Ji, T.B.Tschopp, S.Wallbaum, L.Weber. Design of Selective Phenylglycine Amide Tissue Factor/Factor Viia Inhibitors Bioorg.Med.Chem.Lett. V. 15 817 2005.
ISSN: ISSN 0960-894X
PubMed: 15664864
DOI: 10.1016/J.BMCL.2004.10.092