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Chlorine 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:

Calcium (Ca) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 2p3u

Go back to Chlorine Binding Sites List in 2p3u
Chlorine binding site 1 out of 3 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 Chlorine with other atoms in the Cl 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:Cl500

b:28.1
occ:1.00
 CL3 B:663500 0.0 28.1 1.0
C26 B:663500 1.7 28.4 1.0
C25 B:663500 2.8 28.7 1.0
C22 B:663500 2.8 30.0 1.0
N19 B:663500 3.0 26.1 1.0
C28 B:663500 3.2 31.9 1.0
C20 B:663500 3.4 27.9 1.0
O B:HOH786 3.4 35.8 1.0
CB B:TRP215 3.8 18.8 1.0
O10 B:663500 3.8 25.5 1.0
OH B:TYR99 3.9 28.9 1.0
CE2 B:TYR99 3.9 25.9 1.0
C24 B:663500 4.0 30.2 1.0
CZ B:TYR99 4.0 27.2 1.0
S23 B:663500 4.2 27.5 1.0
C12 B:663500 4.2 26.9 1.0
O B:HOH915 4.4 63.9 1.0
C29 B:663500 4.6 34.7 1.0
CA B:TRP215 4.6 20.5 1.0
O21 B:663500 4.6 29.1 1.0
C9 B:663500 4.7 23.1 1.0
CD2 B:TYR99 4.7 25.9 1.0
O B:GLY216 4.8 25.5 1.0
CG B:TRP215 4.8 21.1 1.0
N B:GLY216 4.8 22.7 1.0
CE1 B:TYR99 4.9 27.1 1.0
C11 B:663500 4.9 24.3 1.0
O B:HOH667 4.9 39.5 1.0

Chlorine binding site 2 out of 3 in 2p3u

Go back to Chlorine Binding Sites List in 2p3u
Chlorine binding site 2 out of 3 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 Chlorine with other atoms in the Cl 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:Cl500

b:28.6
occ:1.00
 CL2 B:663500 0.0 28.6 1.0
C15 B:663500 1.7 28.7 1.0
C16 B:663500 2.7 24.8 1.0
C14 B:663500 2.7 28.9 1.0
O B:GLU146 3.2 31.1 1.0
CG B:GLU146 3.8 30.0 1.0
NH1 B:ARG143 3.8 38.0 1.0
OE1 B:GLN192 3.8 42.2 1.0
O B:HOH976 3.8 50.0 1.0
SG B:CYS220 3.9 27.5 1.0
CB B:GLN192 3.9 26.7 1.0
C11 B:663500 4.0 24.3 1.0
C13 B:663500 4.0 30.9 1.0
C B:GLU146 4.1 31.6 1.0
SG B:CYS191 4.1 25.0 1.0
CZ B:ARG143 4.2 38.1 1.0
O B:HOH938 4.2 62.2 1.0
CD B:ARG143 4.3 33.5 1.0
CA B:GLU146 4.3 30.0 1.0
CD B:GLN192 4.4 40.3 1.0
NE B:ARG143 4.4 36.0 1.0
C12 B:663500 4.6 26.9 1.0
CB B:GLU146 4.6 29.7 1.0
N B:GLN192 4.7 23.0 1.0
CG B:GLN192 4.8 33.8 1.0
CD B:GLU146 4.9 33.1 1.0
CA B:GLN192 5.0 25.0 1.0

Chlorine binding site 3 out of 3 in 2p3u

Go back to Chlorine Binding Sites List in 2p3u
Chlorine binding site 3 out of 3 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl500

b:19.9
occ:1.00
 CL1 B:663500 0.0 19.9 1.0
C4 B:663500 1.7 22.1 1.0
C3 B:663500 2.7 21.9 1.0
C5 B:663500 2.7 20.6 1.0
CZ B:TYR228 3.5 20.1 1.0
O B:ILE227 3.6 17.0 1.0
N B:ILE227 3.6 17.1 1.0
CA B:GLY226 3.6 20.4 1.0
CE1 B:TYR228 3.7 17.3 1.0
CG1 B:VAL213 3.7 16.2 1.0
OH B:TYR228 3.7 19.8 1.0
CB B:ALA190 3.8 17.1 1.0
C B:GLY226 3.9 18.3 1.0
O B:TRP215 3.9 21.1 1.0
CE2 B:TYR228 3.9 17.6 1.0
N2 B:663500 4.0 26.9 1.0
C6 B:663500 4.0 22.8 1.0
C B:ILE227 4.2 17.8 1.0
CD1 B:TYR228 4.2 15.0 1.0
N B:SER214 4.4 17.3 1.0
O B:HOH616 4.4 20.8 1.0
CD2 B:TYR228 4.4 16.0 1.0
OD1 B:ASP189 4.4 22.3 1.0
C1 B:663500 4.5 23.5 1.0
CA B:ILE227 4.5 17.9 1.0
CA B:VAL213 4.6 15.8 1.0
CG B:TYR228 4.6 14.8 1.0
C B:TRP215 4.6 21.8 1.0
N B:TRP215 4.6 18.8 1.0
CB B:VAL213 4.7 14.6 1.0
O B:GLY226 4.8 19.4 1.0
CA B:ALA190 4.9 18.1 1.0
C B:VAL213 4.9 17.6 1.0

Reference:

M.Adler, M.Whitlow. N/A N/A.
Page generated: Sat Jul 20 09:58:57 2024

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