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Calcium in PDB 2p3u: Crystal Structure of Human Factor Xa Complexed with 3- Chloro-N-(4-Chloro-2-{[(5-Chloropyridin-2-Yl) Amino]Carbonyl}-6-Methoxyphenyl)-4-[(1-Methyl-1H-Imidazol- 2-Yl)Methyl]Thiophene-2-Carboxamide {Pfizer 320663}

Enzymatic activity of Crystal Structure of Human Factor Xa Complexed with 3- Chloro-N-(4-Chloro-2-{[(5-Chloropyridin-2-Yl) Amino]Carbonyl}-6-Methoxyphenyl)-4-[(1-Methyl-1H-Imidazol- 2-Yl)Methyl]Thiophene-2-Carboxamide {Pfizer 320663}

All present enzymatic activity of Crystal Structure of Human Factor Xa Complexed with 3- Chloro-N-(4-Chloro-2-{[(5-Chloropyridin-2-Yl) Amino]Carbonyl}-6-Methoxyphenyl)-4-[(1-Methyl-1H-Imidazol- 2-Yl)Methyl]Thiophene-2-Carboxamide {Pfizer 320663}:
3.4.21.6;

Protein crystallography data

The structure of Crystal Structure of Human Factor Xa Complexed with 3- Chloro-N-(4-Chloro-2-{[(5-Chloropyridin-2-Yl) Amino]Carbonyl}-6-Methoxyphenyl)-4-[(1-Methyl-1H-Imidazol- 2-Yl)Methyl]Thiophene-2-Carboxamide {Pfizer 320663}, PDB code: 2p3u 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) 19.80 / 1.62
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.014, 71.717, 78.651, 90.00, 90.00, 90.00
R / Rfree (%) 21.1 / 22.7

Other elements in 2p3u:

The structure of Crystal Structure of Human Factor Xa Complexed with 3- Chloro-N-(4-Chloro-2-{[(5-Chloropyridin-2-Yl) Amino]Carbonyl}-6-Methoxyphenyl)-4-[(1-Methyl-1H-Imidazol- 2-Yl)Methyl]Thiophene-2-Carboxamide {Pfizer 320663} also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Human Factor Xa Complexed with 3- Chloro-N-(4-Chloro-2-{[(5-Chloropyridin-2-Yl) Amino]Carbonyl}-6-Methoxyphenyl)-4-[(1-Methyl-1H-Imidazol- 2-Yl)Methyl]Thiophene-2-Carboxamide {Pfizer 320663} (pdb code 2p3u). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Human Factor Xa Complexed with 3- Chloro-N-(4-Chloro-2-{[(5-Chloropyridin-2-Yl) Amino]Carbonyl}-6-Methoxyphenyl)-4-[(1-Methyl-1H-Imidazol- 2-Yl)Methyl]Thiophene-2-Carboxamide {Pfizer 320663}, PDB code: 2p3u:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 2p3u

Go back to Calcium Binding Sites List in 2p3u
Calcium binding site 1 out of 2 in the Crystal Structure of Human Factor Xa Complexed with 3- Chloro-N-(4-Chloro-2-{[(5-Chloropyridin-2-Yl) Amino]Carbonyl}-6-Methoxyphenyl)-4-[(1-Methyl-1H-Imidazol- 2-Yl)Methyl]Thiophene-2-Carboxamide {Pfizer 320663}


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Human Factor Xa Complexed with 3- Chloro-N-(4-Chloro-2-{[(5-Chloropyridin-2-Yl) Amino]Carbonyl}-6-Methoxyphenyl)-4-[(1-Methyl-1H-Imidazol- 2-Yl)Methyl]Thiophene-2-Carboxamide {Pfizer 320663} within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca501

b:23.4
occ:1.00
 O B:GLN75 2.1 42.5 1.0
O B:HOH795 2.2 49.6 1.0
O B:ASN72 2.2 23.1 1.0
OE2 B:GLU80 2.3 25.2 1.0
OD2 B:ASP70 2.3 22.5 1.0
OE2 B:GLU77 2.4 31.6 1.0
C B:GLN75 3.3 45.0 1.0
C B:ASN72 3.4 23.8 1.0
CD B:GLU80 3.4 26.2 1.0
CD B:GLU77 3.4 35.6 1.0
CG B:ASP70 3.5 22.6 1.0
CG B:GLU80 3.8 22.9 1.0
CG B:GLU77 3.8 37.8 1.0
OD1 B:ASP70 4.0 23.1 1.0
N B:ASN72 4.0 21.0 1.0
CA B:GLU76 4.1 44.7 1.0
N B:GLU77 4.1 42.2 1.0
N B:GLU76 4.1 44.3 1.0
CA B:ASN72 4.2 23.2 1.0
N B:GLN75 4.2 43.2 1.0
N B:THR73 4.3 25.8 1.0
CA B:GLN75 4.3 45.8 1.0
CA B:THR73 4.4 29.7 1.0
OE1 B:GLU76 4.4 52.3 0.5
OE1 B:GLU80 4.5 26.7 1.0
CB B:ASN72 4.5 23.7 1.0
C B:GLU76 4.5 43.4 1.0
OE1 B:GLU77 4.5 37.6 1.0
CB B:GLU77 4.6 39.2 1.0
CB B:ASP70 4.6 21.7 1.0
C B:THR73 4.6 33.4 1.0
N B:ARG71 4.7 19.3 1.0
CA B:ASP70 4.7 20.9 1.0
N B:GLU74 5.0 36.4 1.0
CA B:GLU77 5.0 39.5 1.0

Calcium binding site 2 out of 2 in 2p3u

Go back to Calcium Binding Sites List in 2p3u
Calcium binding site 2 out of 2 in the Crystal Structure of Human Factor Xa Complexed with 3- Chloro-N-(4-Chloro-2-{[(5-Chloropyridin-2-Yl) Amino]Carbonyl}-6-Methoxyphenyl)-4-[(1-Methyl-1H-Imidazol- 2-Yl)Methyl]Thiophene-2-Carboxamide {Pfizer 320663}


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Human Factor Xa Complexed with 3- Chloro-N-(4-Chloro-2-{[(5-Chloropyridin-2-Yl) Amino]Carbonyl}-6-Methoxyphenyl)-4-[(1-Methyl-1H-Imidazol- 2-Yl)Methyl]Thiophene-2-Carboxamide {Pfizer 320663} within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca502

b:36.3
occ:1.00
 O B:HOH961 2.3 31.9 1.0
O B:LYS224 2.4 23.2 1.0
O B:ARG222 2.4 27.9 1.0
O B:TYR185 2.4 23.6 1.0
O B:ASP185A 2.6 29.3 1.0
O B:HOH816 2.9 24.7 1.0
C B:ASP185A 3.3 28.6 1.0
C B:ARG222 3.5 28.6 1.0
C B:TYR185 3.5 25.2 1.0
C B:LYS224 3.5 24.3 1.0
N B:LYS224 3.7 27.1 1.0
CA B:ASP185A 3.9 29.3 1.0
C B:ALA221 4.0 27.4 1.0
N B:GLY223A 4.1 26.7 1.0
N B:ARG222 4.1 25.7 1.0
N B:ASP185A 4.1 25.5 1.0
N B:THR185B 4.2 30.2 1.0
CA B:LYS224 4.2 24.8 1.0
O B:ALA221 4.2 29.0 1.0
CA B:LYS223 4.3 28.8 1.0
N B:LYS223 4.3 27.6 1.0
O B:HOH646 4.4 25.1 1.0
C B:LYS223 4.4 27.9 1.0
CA B:ARG222 4.4 27.4 1.0
CA B:ALA221 4.5 26.6 1.0
CA B:THR185B 4.6 30.0 1.0
N B:TYR225 4.6 24.0 1.0
CA B:TYR185 4.6 23.8 1.0
O B:LYS186 4.7 33.7 1.0
C B:GLY223A 4.7 27.6 1.0
CB B:LYS224 4.8 24.7 1.0
N B:TYR185 4.8 22.7 1.0
CA B:TYR225 4.9 22.5 1.0
CA B:GLY223A 4.9 27.0 1.0
C B:THR185B 5.0 31.1 1.0

Reference:

M.Adler, M.Whitlow. N/A N/A.
Page generated: Fri Jul 12 14:59:12 2024

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