Fluorine in PDB 1fjs: Crystal Structure of the Inhibitor Zk-807834 (Ci-1031) Complexed with Factor Xa

All present enzymatic activity of Crystal Structure of the Inhibitor Zk-807834 (Ci-1031) Complexed with Factor Xa:
3.4.21.6;

The structure of Crystal Structure of the Inhibitor Zk-807834 (Ci-1031) Complexed with Factor Xa, PDB code: 1fjs was solved by M.Adler, M.Whitlow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.92
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.770, 71.960, 80.230, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 25.6

The structure of Crystal Structure of the Inhibitor Zk-807834 (Ci-1031) Complexed with Factor Xa also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Calcium	(Ca)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of the Inhibitor Zk-807834 (Ci-1031) Complexed with Factor Xa (pdb code 1fjs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Inhibitor Zk-807834 (Ci-1031) Complexed with Factor Xa, PDB code: 1fjs:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Inhibitor Zk-807834 (Ci-1031) Complexed with Factor Xa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Inhibitor Zk-807834 (Ci-1031) Complexed with Factor Xa within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:33.9 occ:1.00 F1 A:Z34500 0.0 33.9 1.0 C1 A:Z34500 1.3 33.0 1.0 C6 A:Z34500 2.4 28.7 1.0 C2 A:Z34500 2.4 35.7 1.0 O1 A:Z34500 2.8 23.6 1.0 N31 A:Z34500 2.8 39.6 1.0 CD A:GLN192 2.9 30.6 1.0 CG A:GLN192 3.0 25.9 1.0 C33 A:Z34500 3.0 52.2 1.0 CB A:GLN192 3.1 22.4 1.0 OE1 A:GLN192 3.2 31.6 1.0 O34 A:Z34500 3.2 55.7 1.0 O35 A:Z34500 3.3 53.2 1.0 NE2 A:GLN192 3.4 32.7 1.0 C32 A:Z34500 3.4 46.2 1.0 N5 A:Z34500 3.6 26.3 1.0 C36 A:Z34500 3.6 39.2 1.0 C3 A:Z34500 3.6 32.6 1.0 O A:HOH723 3.6 36.0 1.0 C11 A:Z34500 4.0 19.6 1.0 CA A:GLN192 4.0 18.5 1.0 C4 A:Z34500 4.1 28.4 1.0 O11 A:Z34500 4.2 17.1 1.0 O A:HOH712 4.6 48.8 1.0 C16 A:Z34500 4.6 18.9 1.0 N A:GLN192 4.6 21.5 1.0 F2 A:Z34500 4.7 34.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Inhibitor Zk-807834 (Ci-1031) Complexed with Factor Xa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Inhibitor Zk-807834 (Ci-1031) Complexed with Factor Xa within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:34.7 occ:1.00 F2 A:Z34500 0.0 34.7 1.0 C3 A:Z34500 1.3 32.6 1.0 C4 A:Z34500 2.3 28.4 1.0 C2 A:Z34500 2.4 35.7 1.0 O2 A:Z34500 2.7 25.0 1.0 N31 A:Z34500 2.8 39.6 1.0 C21 A:Z34500 3.1 26.7 1.0 C36 A:Z34500 3.4 39.2 1.0 N5 A:Z34500 3.5 26.3 1.0 O A:HOH607 3.6 27.0 1.0 C22 A:Z34500 3.6 24.7 1.0 C32 A:Z34500 3.6 46.2 1.0 C1 A:Z34500 3.6 33.0 1.0 C26 A:Z34500 3.8 25.2 1.0 C6 A:Z34500 4.1 28.7 1.0 OH A:TYR99 4.2 31.3 1.0 C23 A:Z34500 4.6 24.7 1.0 C33 A:Z34500 4.7 52.2 1.0 O A:HOH606 4.7 23.0 1.0 F1 A:Z34500 4.7 33.9 1.0 C25 A:Z34500 4.7 28.6 1.0 O35 A:Z34500 4.8 53.2 1.0 CZ A:TYR99 5.0 28.1 1.0

M.Adler, D.D.Davey, G.B.Phillips, S.H.Kim, J.Jancarik, G.Rumennik, D.R.Light, M.Whitlow. Preparation, Characterization, and the Crystal Structure of the Inhibitor Zk-807834 (Ci-1031) Complexed with Factor Xa. Biochemistry V. 39 12534 2000.
ISSN: ISSN 0006-2960
PubMed: 11027132
DOI: 10.1021/BI001477Q