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Calcium 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:

Chlorine (Cl) 3 atoms

Calcium Binding Sites:

The binding sites of Calcium 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 Calcium atom.
In total only one binding site of Calcium was 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:

Calcium binding site 1 out of 1 in 1mq5

Go back to Calcium Binding Sites List in 1mq5
Calcium binding site 1 out of 1 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 Calcium with other atoms in the Ca 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:Ca501

b:38.4
occ:1.00
 O A:GLN75 1.8 59.2 1.0
O A:HOH721 1.9 47.4 1.0
OE2 A:GLU80 2.1 33.2 1.0
O A:ASN72 2.1 30.3 1.0
OE2 A:GLU77 2.3 55.8 1.0
OD2 A:ASP70 2.3 35.1 1.0
C A:GLN75 3.0 60.2 1.0
CD A:GLU77 3.1 59.2 1.0
CD A:GLU80 3.3 32.2 1.0
C A:ASN72 3.3 30.7 1.0
CG A:ASP70 3.4 32.9 1.0
OE1 A:GLU77 3.6 57.0 1.0
CG A:GLU80 3.9 32.7 1.0
N A:GLN75 3.9 55.9 1.0
N A:GLU76 3.9 60.9 1.0
OD1 A:ASP70 3.9 31.9 1.0
CA A:GLN75 4.0 58.2 1.0
CA A:GLU76 4.1 61.5 1.0
N A:GLU77 4.1 63.2 1.0
O A:THR73 4.2 51.9 1.0
N A:ASN72 4.2 25.4 1.0
N A:THR73 4.2 34.2 1.0
CA A:THR73 4.2 40.7 1.0
CG A:GLU77 4.2 62.6 1.0
C A:THR73 4.3 47.7 1.0
OE1 A:GLU80 4.3 35.6 1.0
CA A:ASN72 4.3 27.5 1.0
CB A:GLN75 4.6 57.9 0.0
CB A:ASP70 4.6 28.9 1.0
C A:GLU76 4.7 62.4 1.0
CB A:ASN72 4.7 29.3 1.0
N A:ARG71 4.8 27.4 1.0
CA A:ASP70 4.9 28.1 1.0
N A:GLU74 4.9 48.8 1.0
CB A:GLU77 4.9 63.8 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: Thu Jul 11 12:35:31 2024

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