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Chlorine in PDB 1mq5: Crystal Structure of 3-Chloro-N-[4-Chloro-2-[[(4-Chlorophenyl) Amino]Carbonyl]Phenyl]-4-[(4-Methyl-1-Piperazinyl)Methyl]-2- Thiophenecarboxamide Complexed with Human Factor Xa

Enzymatic activity of Crystal Structure of 3-Chloro-N-[4-Chloro-2-[[(4-Chlorophenyl) Amino]Carbonyl]Phenyl]-4-[(4-Methyl-1-Piperazinyl)Methyl]-2- Thiophenecarboxamide Complexed with Human Factor Xa

All present enzymatic activity of Crystal Structure of 3-Chloro-N-[4-Chloro-2-[[(4-Chlorophenyl) Amino]Carbonyl]Phenyl]-4-[(4-Methyl-1-Piperazinyl)Methyl]-2- Thiophenecarboxamide Complexed with Human Factor Xa:
3.4.21.6;

Protein crystallography data

The structure of Crystal Structure of 3-Chloro-N-[4-Chloro-2-[[(4-Chlorophenyl) Amino]Carbonyl]Phenyl]-4-[(4-Methyl-1-Piperazinyl)Methyl]-2- Thiophenecarboxamide Complexed with Human Factor Xa, PDB code: 1mq5 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) 8.00 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.363, 72.018, 78.922, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 26.4

Other elements in 1mq5:

The structure of Crystal Structure of 3-Chloro-N-[4-Chloro-2-[[(4-Chlorophenyl) Amino]Carbonyl]Phenyl]-4-[(4-Methyl-1-Piperazinyl)Methyl]-2- Thiophenecarboxamide Complexed with Human Factor Xa also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of 3-Chloro-N-[4-Chloro-2-[[(4-Chlorophenyl) Amino]Carbonyl]Phenyl]-4-[(4-Methyl-1-Piperazinyl)Methyl]-2- Thiophenecarboxamide Complexed with Human Factor Xa (pdb code 1mq5). 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 3-Chloro-N-[4-Chloro-2-[[(4-Chlorophenyl) Amino]Carbonyl]Phenyl]-4-[(4-Methyl-1-Piperazinyl)Methyl]-2- Thiophenecarboxamide Complexed with Human Factor Xa, PDB code: 1mq5:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 1mq5

Go back to Chlorine Binding Sites List in 1mq5
Chlorine binding site 1 out of 3 in the Crystal Structure of 3-Chloro-N-[4-Chloro-2-[[(4-Chlorophenyl) Amino]Carbonyl]Phenyl]-4-[(4-Methyl-1-Piperazinyl)Methyl]-2- Thiophenecarboxamide Complexed with Human Factor Xa


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 3-Chloro-N-[4-Chloro-2-[[(4-Chlorophenyl) Amino]Carbonyl]Phenyl]-4-[(4-Methyl-1-Piperazinyl)Methyl]-2- Thiophenecarboxamide Complexed with Human Factor Xa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl500

b:22.6
occ:1.00
 CL1 A:XLC500 0.0 22.6 1.0
C4 A:XLC500 1.7 22.6 1.0
C3 A:XLC500 2.7 23.5 1.0
C5 A:XLC500 2.7 21.1 1.0
CZ A:TYR228 3.4 18.3 1.0
OH A:TYR228 3.5 18.2 1.0
CG1 A:VAL213 3.5 19.3 1.0
CB A:ALA190 3.6 17.8 1.0
CA A:GLY226 3.6 20.3 1.0
N A:ILE227 3.7 20.7 1.0
O A:ILE227 3.7 17.5 1.0
CE1 A:TYR228 3.8 15.6 1.0
CE2 A:TYR228 3.8 17.6 1.0
C A:GLY226 3.9 20.7 1.0
O A:TRP215 4.0 24.6 1.0
C2 A:XLC500 4.0 24.3 1.0
C6 A:XLC500 4.0 20.5 1.0
C A:ILE227 4.2 19.5 1.0
O A:HOH659 4.3 29.6 1.0
CD1 A:TYR228 4.3 18.3 1.0
N A:SER214 4.4 24.6 1.0
CD2 A:TYR228 4.4 17.0 1.0
OD1 A:ASP189 4.4 33.5 1.0
CA A:VAL213 4.5 22.8 1.0
CB A:VAL213 4.5 19.9 1.0
C1 A:XLC500 4.5 26.6 1.0
CA A:ILE227 4.6 19.7 1.0
CG A:TYR228 4.6 20.9 1.0
N A:TRP215 4.7 25.7 1.0
C A:TRP215 4.7 24.4 1.0
O A:GLY226 4.8 21.5 1.0
CA A:ALA190 4.8 24.4 1.0
C A:VAL213 4.9 25.8 1.0
CG2 A:VAL213 4.9 15.1 1.0
N A:ALA190 4.9 23.6 1.0

Chlorine binding site 2 out of 3 in 1mq5

Go back to Chlorine Binding Sites List in 1mq5
Chlorine binding site 2 out of 3 in the Crystal Structure of 3-Chloro-N-[4-Chloro-2-[[(4-Chlorophenyl) Amino]Carbonyl]Phenyl]-4-[(4-Methyl-1-Piperazinyl)Methyl]-2- Thiophenecarboxamide Complexed with Human Factor Xa


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 3-Chloro-N-[4-Chloro-2-[[(4-Chlorophenyl) Amino]Carbonyl]Phenyl]-4-[(4-Methyl-1-Piperazinyl)Methyl]-2- Thiophenecarboxamide Complexed with Human Factor Xa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl500

b:39.9
occ:1.00
 CL2 A:XLC500 0.0 39.9 1.0
C15 A:XLC500 1.7 41.0 1.0
C16 A:XLC500 2.7 40.1 1.0
C14 A:XLC500 2.7 41.0 1.0
O A:GLU146 3.4 41.2 1.0
CG A:GLU146 3.6 35.4 1.0
NH1 A:ARG143 3.7 46.7 1.0
SG A:CYS220 3.7 40.0 1.0
CD A:ARG143 3.9 46.3 1.0
SG A:CYS191 3.9 34.1 1.0
C11 A:XLC500 4.0 40.2 1.0
C13 A:XLC500 4.0 40.7 1.0
CB A:GLN192 4.1 39.6 1.0
CA A:GLU146 4.1 38.7 1.0
C A:GLU146 4.2 42.3 1.0
CZ A:ARG143 4.4 49.4 1.0
O A:HOH756 4.4 65.2 1.0
CB A:GLU146 4.5 35.2 1.0
NE A:ARG143 4.5 46.3 1.0
OE1 A:GLN192 4.5 66.7 1.0
C12 A:XLC500 4.6 39.8 1.0
N A:GLN192 4.7 34.0 1.0
CG A:GLN192 4.8 49.1 1.0
CD A:GLU146 4.8 36.3 1.0
CA A:GLY218 4.8 27.2 1.0
C A:GLY218 4.9 29.8 1.0
CD A:GLN192 4.9 62.0 1.0
CG A:ARG143 4.9 43.1 1.0

Chlorine binding site 3 out of 3 in 1mq5

Go back to Chlorine Binding Sites List in 1mq5
Chlorine binding site 3 out of 3 in the Crystal Structure of 3-Chloro-N-[4-Chloro-2-[[(4-Chlorophenyl) Amino]Carbonyl]Phenyl]-4-[(4-Methyl-1-Piperazinyl)Methyl]-2- Thiophenecarboxamide Complexed with Human Factor Xa


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 3-Chloro-N-[4-Chloro-2-[[(4-Chlorophenyl) Amino]Carbonyl]Phenyl]-4-[(4-Methyl-1-Piperazinyl)Methyl]-2- Thiophenecarboxamide Complexed with Human Factor Xa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl500

b:33.8
occ:1.00
 CL3 A:XLC500 0.0 33.8 1.0
C25 A:XLC500 1.7 39.5 1.0
C24 A:XLC500 2.7 41.2 1.0
C21 A:XLC500 2.8 40.5 1.0
C26 A:XLC500 3.2 46.7 1.0
N17 A:XLC500 3.2 37.8 1.0
C19 A:XLC500 3.4 40.2 1.0
CE2 A:TYR99 3.6 26.2 1.0
C34 A:XLC500 3.7 60.3 1.0
CB A:TRP215 3.7 21.6 1.0
O A:HOH692 3.8 65.7 1.0
C23 A:XLC500 3.9 39.5 1.0
OH A:TYR99 3.9 33.5 1.0
CZ A:TYR99 4.0 29.1 1.0
N27 A:XLC500 4.0 54.9 1.0
O10 A:XLC500 4.1 34.9 1.0
O A:HOH669 4.1 26.1 0.5
S22 A:XLC500 4.3 38.4 1.0
CD2 A:TYR99 4.3 31.0 1.0
C12 A:XLC500 4.5 39.8 1.0
CG A:TRP215 4.6 27.6 1.0
O20 A:XLC500 4.6 42.2 1.0
CA A:TRP215 4.7 24.1 1.0
N A:GLY216 5.0 25.8 1.0
CE1 A:TYR99 5.0 31.0 1.0

Reference:

M.Adler, M.J.Kochanny, Y.Bin, G.Rumennik, D.L.Light, S.Biancalana, M.Whitlow. Crystal Structures of Two Potent Nonamidine Inhibitors Bound to Factor Xa Biochemistry V. 41 15514 2002.
ISSN: ISSN 0006-2960
PubMed: 12501180
DOI: 10.1021/BI0264061
Page generated: Sat Jul 20 00:11:29 2024

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