Atomistry » Chlorine » PDB 1mj5-1nc2 » 1mq6
Atomistry »
  Chlorine »
    PDB 1mj5-1nc2 »
      1mq6 »

Chlorine in PDB 1mq6: Crystal Structure of 3-Chloro-N-[4-Chloro-2-[[(5-Chloro-2-Pyridinyl) Amino]Carbonyl]-6-Methoxyphenyl]-4-[[(4,5-Dihydro-2-Oxazolyl) Methylamino]Methyl]-2-Thiophenecarboxamide Complexed with Human Factor Xa

Enzymatic activity of Crystal Structure of 3-Chloro-N-[4-Chloro-2-[[(5-Chloro-2-Pyridinyl) Amino]Carbonyl]-6-Methoxyphenyl]-4-[[(4,5-Dihydro-2-Oxazolyl) Methylamino]Methyl]-2-Thiophenecarboxamide Complexed with Human Factor Xa

All present enzymatic activity of Crystal Structure of 3-Chloro-N-[4-Chloro-2-[[(5-Chloro-2-Pyridinyl) Amino]Carbonyl]-6-Methoxyphenyl]-4-[[(4,5-Dihydro-2-Oxazolyl) Methylamino]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-[[(5-Chloro-2-Pyridinyl) Amino]Carbonyl]-6-Methoxyphenyl]-4-[[(4,5-Dihydro-2-Oxazolyl) Methylamino]Methyl]-2-Thiophenecarboxamide Complexed with Human Factor Xa, PDB code: 1mq6 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 (°) 56.640, 73.290, 79.020, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 26.8

Other elements in 1mq6:

The structure of Crystal Structure of 3-Chloro-N-[4-Chloro-2-[[(5-Chloro-2-Pyridinyl) Amino]Carbonyl]-6-Methoxyphenyl]-4-[[(4,5-Dihydro-2-Oxazolyl) Methylamino]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-[[(5-Chloro-2-Pyridinyl) Amino]Carbonyl]-6-Methoxyphenyl]-4-[[(4,5-Dihydro-2-Oxazolyl) Methylamino]Methyl]-2-Thiophenecarboxamide Complexed with Human Factor Xa (pdb code 1mq6). 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-[[(5-Chloro-2-Pyridinyl) Amino]Carbonyl]-6-Methoxyphenyl]-4-[[(4,5-Dihydro-2-Oxazolyl) Methylamino]Methyl]-2-Thiophenecarboxamide Complexed with Human Factor Xa, PDB code: 1mq6:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 1mq6

Go back to Chlorine Binding Sites List in 1mq6
Chlorine binding site 1 out of 3 in the Crystal Structure of 3-Chloro-N-[4-Chloro-2-[[(5-Chloro-2-Pyridinyl) Amino]Carbonyl]-6-Methoxyphenyl]-4-[[(4,5-Dihydro-2-Oxazolyl) Methylamino]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-[[(5-Chloro-2-Pyridinyl) Amino]Carbonyl]-6-Methoxyphenyl]-4-[[(4,5-Dihydro-2-Oxazolyl) Methylamino]Methyl]-2-Thiophenecarboxamide Complexed with Human Factor Xa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl500

b:27.7
occ:1.00
 CL1 A:XLD500 0.0 27.7 1.0
C4 A:XLD500 1.8 29.2 1.0
C3 A:XLD500 2.8 28.4 1.0
C5 A:XLD500 2.8 25.4 1.0
CZ A:TYR228 3.4 19.5 1.0
OH A:TYR228 3.4 18.2 1.0
CA A:GLY226 3.6 22.8 1.0
CE1 A:TYR228 3.6 20.3 1.0
CB A:ALA190 3.7 21.3 1.0
N A:ILE227 3.7 23.1 1.0
CG1 A:VAL213 3.7 16.6 1.0
O A:ILE227 3.8 28.6 1.0
C A:GLY226 3.9 24.4 1.0
O A:TRP215 3.9 30.9 1.0
CE2 A:TYR228 3.9 19.3 1.0
N2 A:XLD500 4.0 31.0 1.0
C6 A:XLD500 4.1 28.7 1.0
CD1 A:TYR228 4.3 18.7 1.0
O A:HOH662 4.4 16.2 1.0
C A:ILE227 4.4 24.5 1.0
OD1 A:ASP189 4.5 34.8 1.0
CD2 A:TYR228 4.5 18.8 1.0
N A:SER214 4.5 24.9 1.0
C1 A:XLD500 4.6 32.4 1.0
C A:TRP215 4.7 28.5 1.0
N A:TRP215 4.7 29.8 1.0
CG A:TYR228 4.7 19.1 1.0
CA A:VAL213 4.7 24.1 1.0
CA A:ILE227 4.7 25.0 1.0
CB A:VAL213 4.7 25.2 1.0
O A:GLY226 4.8 23.8 1.0
CA A:ALA190 4.8 27.7 1.0
N A:ALA190 4.9 30.4 1.0
N A:GLY226 4.9 25.1 1.0

Chlorine binding site 2 out of 3 in 1mq6

Go back to Chlorine Binding Sites List in 1mq6
Chlorine binding site 2 out of 3 in the Crystal Structure of 3-Chloro-N-[4-Chloro-2-[[(5-Chloro-2-Pyridinyl) Amino]Carbonyl]-6-Methoxyphenyl]-4-[[(4,5-Dihydro-2-Oxazolyl) Methylamino]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-[[(5-Chloro-2-Pyridinyl) Amino]Carbonyl]-6-Methoxyphenyl]-4-[[(4,5-Dihydro-2-Oxazolyl) Methylamino]Methyl]-2-Thiophenecarboxamide Complexed with Human Factor Xa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl500

b:37.5
occ:1.00
 CL2 A:XLD500 0.0 37.5 1.0
C15 A:XLD500 1.7 38.1 1.0
C16 A:XLD500 2.6 37.4 1.0
C14 A:XLD500 2.7 38.0 1.0
O A:GLU146 3.4 31.4 1.0
CG A:GLU146 3.7 32.4 1.0
SG A:CYS220 3.7 37.4 1.0
SG A:CYS191 4.0 32.5 1.0
C11 A:XLD500 4.0 38.3 1.0
NH1 A:ARG143 4.0 42.6 1.0
C13 A:XLD500 4.0 37.8 1.0
CB A:GLN192 4.0 40.3 1.0
CA A:GLU146 4.2 33.8 1.0
C A:GLU146 4.2 34.5 1.0
CD A:ARG143 4.3 31.1 1.0
O A:HOH740 4.3 78.5 1.0
CZ A:ARG143 4.3 41.2 1.0
O A:HOH696 4.3 57.0 1.0
NE A:ARG143 4.4 36.0 1.0
NE2 A:GLN192 4.5 67.9 1.0
CD A:GLN192 4.5 61.9 1.0
C12 A:XLD500 4.5 37.9 1.0
CB A:GLU146 4.5 34.2 1.0
N A:GLN192 4.6 31.0 1.0
CG A:GLN192 4.8 49.3 1.0
OE1 A:GLN192 4.8 67.3 1.0
CD A:GLU146 4.8 35.3 1.0
C A:GLY218 4.9 33.1 1.0
CA A:GLN192 5.0 32.3 1.0
NH2 A:ARG143 5.0 43.2 1.0
CA A:GLY218 5.0 30.4 1.0

Chlorine binding site 3 out of 3 in 1mq6

Go back to Chlorine Binding Sites List in 1mq6
Chlorine binding site 3 out of 3 in the Crystal Structure of 3-Chloro-N-[4-Chloro-2-[[(5-Chloro-2-Pyridinyl) Amino]Carbonyl]-6-Methoxyphenyl]-4-[[(4,5-Dihydro-2-Oxazolyl) Methylamino]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-[[(5-Chloro-2-Pyridinyl) Amino]Carbonyl]-6-Methoxyphenyl]-4-[[(4,5-Dihydro-2-Oxazolyl) Methylamino]Methyl]-2-Thiophenecarboxamide Complexed with Human Factor Xa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl500

b:37.3
occ:1.00
 CL3 A:XLD500 0.0 37.3 1.0
C26 A:XLD500 1.7 37.3 1.0
C25 A:XLD500 2.7 39.2 1.0
C22 A:XLD500 2.8 38.5 1.0
C28 A:XLD500 3.1 40.2 1.0
N19 A:XLD500 3.2 36.4 1.0
C20 A:XLD500 3.4 35.8 1.0
CB A:TRP215 3.6 27.0 1.0
CE2 A:TYR99 3.6 35.9 1.0
OH A:TYR99 3.7 48.1 1.0
CZ A:TYR99 3.8 41.0 1.0
O10 A:XLD500 3.9 39.0 1.0
O A:HOH724 3.9 72.5 1.0
C24 A:XLD500 3.9 38.3 1.0
S23 A:XLD500 4.3 40.5 1.0
C12 A:XLD500 4.4 37.9 1.0
CD2 A:TYR99 4.4 37.2 1.0
CA A:TRP215 4.6 28.5 1.0
CG A:TRP215 4.6 26.2 1.0
O21 A:XLD500 4.6 30.6 1.0
N29 A:XLD500 4.7 43.1 1.0
CE1 A:TYR99 4.7 39.2 1.0
C9 A:XLD500 4.8 38.4 1.0
O A:GLY216 4.8 33.1 1.0
N A:GLY216 4.9 30.9 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 Dec 12 08:42:51 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy