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Calcium in PDB 4ish: Structure of Factor Viia in Complex with the Inhibitor Bms-593214 Also Known As 2'-[(6R,6AR,11BR)-2-Carbamimidoyl-6,6A,7,11B-Tetrahydro-5H- Indeno[2,1-C]Quinolin-6-Yl]-5'-Hydroxy-4'-Methoxybiphenyl-4- Carboxylic Acid

Enzymatic activity of Structure of Factor Viia in Complex with the Inhibitor Bms-593214 Also Known As 2'-[(6R,6AR,11BR)-2-Carbamimidoyl-6,6A,7,11B-Tetrahydro-5H- Indeno[2,1-C]Quinolin-6-Yl]-5'-Hydroxy-4'-Methoxybiphenyl-4- Carboxylic Acid

All present enzymatic activity of Structure of Factor Viia in Complex with the Inhibitor Bms-593214 Also Known As 2'-[(6R,6AR,11BR)-2-Carbamimidoyl-6,6A,7,11B-Tetrahydro-5H- Indeno[2,1-C]Quinolin-6-Yl]-5'-Hydroxy-4'-Methoxybiphenyl-4- Carboxylic Acid:
3.4.21.21;

Protein crystallography data

The structure of Structure of Factor Viia in Complex with the Inhibitor Bms-593214 Also Known As 2'-[(6R,6AR,11BR)-2-Carbamimidoyl-6,6A,7,11B-Tetrahydro-5H- Indeno[2,1-C]Quinolin-6-Yl]-5'-Hydroxy-4'-Methoxybiphenyl-4- Carboxylic Acid, PDB code: 4ish was solved by A.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.73 / 1.82
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 95.282, 95.282, 116.735, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 21.3

Calcium Binding Sites:

The binding sites of Calcium atom in the Structure of Factor Viia in Complex with the Inhibitor Bms-593214 Also Known As 2'-[(6R,6AR,11BR)-2-Carbamimidoyl-6,6A,7,11B-Tetrahydro-5H- Indeno[2,1-C]Quinolin-6-Yl]-5'-Hydroxy-4'-Methoxybiphenyl-4- Carboxylic Acid (pdb code 4ish). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Structure of Factor Viia in Complex with the Inhibitor Bms-593214 Also Known As 2'-[(6R,6AR,11BR)-2-Carbamimidoyl-6,6A,7,11B-Tetrahydro-5H- Indeno[2,1-C]Quinolin-6-Yl]-5'-Hydroxy-4'-Methoxybiphenyl-4- Carboxylic Acid, PDB code: 4ish:

Calcium binding site 1 out of 1 in 4ish

Go back to Calcium Binding Sites List in 4ish
Calcium binding site 1 out of 1 in the Structure of Factor Viia in Complex with the Inhibitor Bms-593214 Also Known As 2'-[(6R,6AR,11BR)-2-Carbamimidoyl-6,6A,7,11B-Tetrahydro-5H- Indeno[2,1-C]Quinolin-6-Yl]-5'-Hydroxy-4'-Methoxybiphenyl-4- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of Factor Viia in Complex with the Inhibitor Bms-593214 Also Known As 2'-[(6R,6AR,11BR)-2-Carbamimidoyl-6,6A,7,11B-Tetrahydro-5H- Indeno[2,1-C]Quinolin-6-Yl]-5'-Hydroxy-4'-Methoxybiphenyl-4- Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Ca302

b:18.1
occ:1.00
 O H:GLU75 2.4 26.1 1.0
O H:ASP72 2.5 17.3 1.0
OE1 H:GLU80 2.5 19.3 1.0
OE1 H:GLU70 2.5 14.4 1.0
O H:HOH579 2.6 16.2 1.0
O H:HOH448 2.6 21.7 1.0
CD H:GLU70 3.4 16.7 1.0
CD H:GLU80 3.5 18.8 1.0
C H:ASP72 3.5 16.0 1.0
C H:GLU75 3.5 24.5 1.0
OE2 H:GLU70 3.7 17.8 1.0
CG H:GLU80 3.9 16.0 1.0
N H:ASP72 3.9 17.4 1.0
O H:HOH416 4.2 18.1 1.0
CA H:HIS76 4.2 22.4 1.0
CA H:ASP72 4.2 18.0 1.0
N H:HIS76 4.3 22.9 1.0
N H:GLU75 4.4 21.9 1.0
O H:HOH447 4.5 21.3 1.0
N H:LEU73 4.5 16.4 1.0
N H:HIS71 4.5 14.4 1.0
CA H:GLU75 4.5 25.5 1.0
N H:ASP77 4.5 22.4 1.0
O H:HOH459 4.6 24.2 1.0
CB H:ASP72 4.6 19.1 1.0
OE2 H:GLU80 4.6 18.3 1.0
CA H:LEU73 4.6 16.8 1.0
CG H:GLU70 4.8 15.2 1.0
C H:HIS76 4.9 23.0 1.0
CB H:GLU75 4.9 28.4 1.0
C H:LEU73 4.9 18.8 1.0
C H:HIS71 5.0 15.7 1.0

Reference:

E.S.Priestley, I.De Lucca, J.Zhou, J.Zhou, E.Saiah, R.Stanton, L.Robinson, J.M.Luettgen, A.Wei, X.Wen, R.M.Knabb, P.C.Wong, R.R.Wexler. Discovery and Gram-Scale Synthesis of Bms-593214, A Potent, Selective Fviia Inhibitor. Bioorg.Med.Chem.Lett. V. 23 2432 2013.
ISSN: ISSN 0960-894X
PubMed: 23478148
DOI: 10.1016/J.BMCL.2013.02.013
Page generated: Sun Jul 14 08:17:36 2024

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