Arsenic in PDB 1dva: Crystal Structure of the Complex Between the Peptide Exosite Inhibitor E-76 and Coagulation Factor Viia

All present enzymatic activity of Crystal Structure of the Complex Between the Peptide Exosite Inhibitor E-76 and Coagulation Factor Viia:
3.4.21.21;

The structure of Crystal Structure of the Complex Between the Peptide Exosite Inhibitor E-76 and Coagulation Factor Viia, PDB code: 1dva was solved by C.Eigenbrot, M.H.Ultsch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 3.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	70.490, 55.260, 111.730, 90.00, 99.48, 90.00
R / Rfree (%)	22.5 / 29.5

The structure of Crystal Structure of the Complex Between the Peptide Exosite Inhibitor E-76 and Coagulation Factor Viia also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Arsenic atom in the Crystal Structure of the Complex Between the Peptide Exosite Inhibitor E-76 and Coagulation Factor Viia (pdb code 1dva). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Crystal Structure of the Complex Between the Peptide Exosite Inhibitor E-76 and Coagulation Factor Viia, PDB code: 1dva:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Crystal Structure of the Complex Between the Peptide Exosite Inhibitor E-76 and Coagulation Factor Viia


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Crystal Structure of the Complex Between the Peptide Exosite Inhibitor E-76 and Coagulation Factor Viia within 5.0Å range: probe atom residue distance (Å) B Occ H:As310 b:59.7 occ:0.50 AS H:CAC310 0.0 59.7 0.5 O1 H:CAC310 1.6 58.8 0.0 O2 H:CAC310 1.6 58.3 0.0 C1 H:CAC310 1.9 58.4 0.0 C2 H:CAC310 1.9 57.9 0.0 OG H:SER170B 3.6 60.4 1.0 O H:PHE225 3.8 46.3 1.0 N H:PHE225 3.8 50.0 1.0 ND1 H:HIS224 3.8 54.5 1.0 CB H:PHE225 4.4 49.0 1.0 C H:PHE225 4.4 44.2 1.0 CA H:PHE225 4.4 47.0 1.0 NE2 H:GLN217 4.5 54.4 1.0 CE1 H:HIS224 4.5 57.3 1.0 SG H:CYS168 4.6 52.9 1.0 CG H:HIS224 4.6 53.1 1.0 CB H:SER170B 4.7 60.0 1.0 CA H:HIS224 4.8 47.8 1.0 C H:HIS224 4.8 50.3 1.0 CB H:HIS224 4.8 50.9 1.0 CD1 H:ILE176 4.8 48.9 1.0 CG H:GLN217 4.9 54.4 1.0 SG H:CYS182 5.0 54.6 1.0

Arsenic binding site 2 out of 2 in the Crystal Structure of the Complex Between the Peptide Exosite Inhibitor E-76 and Coagulation Factor Viia


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Crystal Structure of the Complex Between the Peptide Exosite Inhibitor E-76 and Coagulation Factor Viia within 5.0Å range: probe atom residue distance (Å) B Occ I:As311 b:58.1 occ:0.50 AS I:CAC311 0.0 58.1 0.5 O2 I:CAC311 1.6 57.6 0.0 O1 I:CAC311 1.6 58.3 0.0 C1 I:CAC311 1.9 57.9 0.0 C2 I:CAC311 1.9 57.4 0.0 OG I:SER170B 3.6 57.1 1.0 N I:PHE225 3.8 51.3 1.0 ND1 I:HIS224 3.9 54.8 1.0 O I:PHE225 3.9 46.5 1.0 CB I:PHE225 4.4 49.4 1.0 CA I:PHE225 4.4 48.0 1.0 C I:PHE225 4.5 45.1 1.0 NE2 I:GLN217 4.5 58.4 1.0 SG I:CYS168 4.5 57.2 1.0 CE1 I:HIS224 4.5 57.1 1.0 CB I:SER170B 4.6 59.8 1.0 CG I:HIS224 4.7 54.7 1.0 CD1 I:ILE176 4.8 47.4 1.0 CA I:HIS224 4.8 48.3 1.0 C I:HIS224 4.8 51.1 1.0 CB I:HIS224 4.8 50.7 1.0 CG I:GLN217 4.9 56.9 1.0 SG I:CYS182 5.0 55.7 1.0

M.S.Dennis, C.Eigenbrot, N.J.Skelton, M.H.Ultsch, L.Santell, M.A.Dwyer, M.P.O'connell, R.A.Lazarus. Peptide Exosite Inhibitors of Factor Viia As Anticoagulants. Nature V. 404 465 2000.
ISSN: ISSN 0028-0836
PubMed: 10761907
DOI: 10.1038/35006574