Chlorine in PDB 8qq6: Crystal Structure of Fviia in Complex with A Benzamidine-Based Inhibitor

All present enzymatic activity of Crystal Structure of Fviia in Complex with A Benzamidine-Based Inhibitor:
3.4.21.21;

The structure of Crystal Structure of Fviia in Complex with A Benzamidine-Based Inhibitor, PDB code: 8qq6 was solved by H.A.Schreuder, A.Liesum, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.94 / 1.87
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	70.537, 82.605, 126.367, 90, 90, 90
R / Rfree (%)	19.2 / 25.9

The structure of Crystal Structure of Fviia in Complex with A Benzamidine-Based Inhibitor also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Calcium	(Ca)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Fviia in Complex with A Benzamidine-Based Inhibitor (pdb code 8qq6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Fviia in Complex with A Benzamidine-Based Inhibitor, PDB code: 8qq6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Fviia in Complex with A Benzamidine-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Fviia in Complex with A Benzamidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:30.7 occ:0.81 O B:HOH607 3.1 40.7 1.0 N B:ARG84 3.3 31.4 1.0 CD B:ARG83 3.7 29.5 1.0 NH2 B:ARG84 3.7 64.4 1.0 CA B:ARG83 3.8 29.5 1.0 CZ B:ARG84 3.8 63.7 1.0 NE B:ARG84 3.9 57.9 1.0 CB B:HIS109 3.9 38.6 1.0 ND1 B:HIS109 3.9 47.1 1.0 O B:HOH539 3.9 51.2 1.0 CG B:GLN110 3.9 36.0 1.0 CB B:GLN110 4.0 34.0 1.0 N B:GLN110 4.0 34.0 1.0 C B:ARG83 4.1 30.8 1.0 CB B:ARG84 4.1 35.8 1.0 CB B:ARG83 4.1 30.3 1.0 CG B:ARG84 4.2 43.5 1.0 CA B:ARG84 4.3 32.2 1.0 CG B:HIS109 4.4 44.5 1.0 CG B:ARG83 4.5 31.1 1.0 NH1 B:ARG84 4.5 64.2 1.0 O B:ARG84 4.6 29.5 1.0 C B:HIS109 4.6 35.2 1.0 CA B:GLN110 4.7 32.8 1.0 CD B:ARG84 4.7 50.6 1.0 CA B:HIS109 4.7 35.6 1.0 O B:SER82 4.7 29.6 1.0 NE B:ARG83 4.8 26.7 1.0 O B:HOH657 4.9 71.2 1.0 N B:HIS109 4.9 34.4 1.0 C B:ARG84 5.0 30.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Fviia in Complex with A Benzamidine-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Fviia in Complex with A Benzamidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:30.8 occ:0.94 OH C:TYR153 3.0 30.2 1.0 N C:GLU130 3.4 32.3 1.0 N C:ARG144 3.4 30.8 1.0 ND2 C:ASN173 3.5 32.1 1.0 N C:LEU143 3.7 29.7 1.0 CB C:LEU143 3.8 30.4 1.0 CB C:ARG144 3.8 29.4 1.0 OG C:SER142 3.9 37.6 1.0 CA C:ASP129 3.9 32.8 1.0 CB C:SER142 4.0 34.1 1.0 CZ C:TYR153 4.1 28.6 1.0 OD1 C:ASN173 4.1 34.8 1.0 C C:ASP129 4.1 32.6 1.0 CA C:LEU143 4.1 30.2 1.0 C C:LEU143 4.2 30.8 1.0 CA C:ARG144 4.2 30.1 1.0 CB C:GLU130 4.2 31.9 1.0 CE2 C:TYR153 4.2 27.9 1.0 CG C:ASN173 4.3 32.7 1.0 O C:GLU130 4.3 34.4 1.0 CA C:GLU130 4.3 32.3 1.0 CD2 C:LEU151 4.3 28.2 1.0 CB C:ASP129 4.5 34.9 1.0 C C:SER142 4.6 30.2 1.0 O C:GLU128 4.6 32.9 1.0 C C:GLU130 4.8 34.1 1.0 CG C:GLU130 4.8 32.1 1.0 OD1 C:ASP129 4.8 42.8 1.0 CA C:SER142 4.8 31.8 1.0

L.Tesmer, H.Hans Matter, O.Klingler, M.Schudok, G.Hessler, A.R.Mehdipour, S.Guessregen, G.Hummer, H.A.Schreuder. Crystallography and Molecular Simulations Capture S1 Pocket Collapse in Allosteric Regulation of Factor Viia and Other Serine Proteases. To Be Published.