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

Enzymatic activity of 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;

Protein crystallography data

The structure of Crystal Structure of Fviia in Complex with A Benzamidine-Based Inhibitor, PDB code: 8qod 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) 22.88 / 1.57
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.811, 81.51, 125.498, 90, 90, 90
R / Rfree (%) 18.2 / 21.4

Other elements in 8qod:

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

Bromine (Br) 1 atom
Magnesium (Mg) 1 atom
Calcium (Ca) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Fviia in Complex with A Benzamidine-Based Inhibitor (pdb code 8qod). 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: 8qod:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 8qod

Go back to Chlorine Binding Sites List in 8qod
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:Cl303

b:21.7
occ:1.00
N B:ARG84 3.2 16.1 1.0
O B:HOH650 3.7 25.6 1.0
CD B:ARG83 3.8 13.8 1.0
CA B:ARG83 3.8 14.5 1.0
O B:HOH842 3.8 88.1 1.0
CB B:HIS109 3.9 19.1 1.0
CB B:ARG84 3.9 20.7 1.0
CD2 B:HIS109 4.0 26.3 1.0
CG B:GLN110 4.0 18.4 1.0
C B:ARG83 4.0 15.9 1.0
N B:GLN110 4.1 16.0 1.0
CB B:GLN110 4.1 17.2 1.0
CG B:ARG84 4.1 27.4 1.0
CB B:ARG83 4.1 14.4 1.0
CD B:ARG84 4.1 36.4 1.0
CA B:ARG84 4.2 17.4 1.0
CG B:HIS109 4.3 24.5 1.0
CG B:ARG83 4.6 13.4 1.0
O B:ARG84 4.6 16.3 1.0
C B:HIS109 4.6 16.7 1.0
CA B:GLN110 4.7 15.9 1.0
CA B:HIS109 4.7 16.9 1.0
O B:SER82 4.8 14.2 1.0
N B:HIS109 4.9 15.5 1.0
NE B:ARG84 4.9 44.0 1.0
NE B:ARG83 4.9 15.3 1.0
C B:ARG84 4.9 16.3 1.0

Chlorine binding site 2 out of 2 in 8qod

Go back to Chlorine Binding Sites List in 8qod
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:21.9
occ:1.00
O C:HOH440 3.1 41.1 1.0
OH C:TYR153 3.1 23.3 1.0
N C:GLU130 3.3 22.8 1.0
N C:ARG144 3.3 21.8 1.0
ND2 C:ASN173 3.5 25.0 1.0
CB C:ARG144 3.7 22.4 1.0
N C:LEU143 3.8 21.6 1.0
CA C:ASP129 3.8 24.2 1.0
CB C:LEU143 3.9 23.3 1.0
CB C:SER142 3.9 23.4 1.0
C C:ASP129 4.0 23.6 1.0
OG C:SER142 4.0 25.8 1.0
OD1 C:ASN173 4.1 25.2 1.0
CZ C:TYR153 4.1 22.8 1.0
CE2 C:TYR153 4.1 21.1 1.0
CA C:ARG144 4.1 22.2 1.0
CB C:GLU130 4.2 25.4 1.0
CG C:ASN173 4.2 24.3 1.0
C C:LEU143 4.2 21.7 1.0
CA C:GLU130 4.2 22.8 1.0
CA C:LEU143 4.2 22.3 1.0
O C:GLU130 4.3 22.6 1.0
CD2 C:LEU151 4.4 21.5 1.0
CB C:ASP129 4.5 26.8 1.0
OD1 C:ASP129 4.6 34.5 1.0
C C:SER142 4.6 21.7 1.0
O C:GLU128 4.6 23.2 1.0
C C:GLU130 4.7 22.6 1.0
CA C:SER142 4.8 22.0 1.0
CG C:GLU130 4.9 27.8 1.0
O C:HOH443 5.0 48.0 1.0
CG C:ASP129 5.0 34.4 1.0

Reference:

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.
Page generated: Sun Jul 13 13:37:30 2025

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