Atomistry » Chlorine » PDB 4k2f-4kbb » 4k9g
Atomistry »
  Chlorine »
    PDB 4k2f-4kbb »
      4k9g »

Chlorine in PDB 4k9g: 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound

Enzymatic activity of 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound

All present enzymatic activity of 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound:
5.3.2.1; 5.3.3.12;

Protein crystallography data

The structure of 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound, PDB code: 4k9g was solved by G.V.Crichlow, Y.Al-Abed, E.J.Lolis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 82.76 / 1.55
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 95.458, 95.458, 104.552, 90.00, 90.00, 120.00
R / Rfree (%) 19.9 / 22

Other elements in 4k9g:

The structure of 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound (pdb code 4k9g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound, PDB code: 4k9g:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4k9g

Go back to Chlorine Binding Sites List in 4k9g
Chlorine binding site 1 out of 6 in the 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl203

b:25.2
occ:1.00
 O B:HOH305 3.0 26.6 1.0
O A:HOH369 3.1 49.0 1.0
N A:ASN102 3.2 23.2 1.0
ND2 A:ASN105 3.2 23.5 1.0
CA A:MET101 3.6 22.7 1.0
CB A:ASN105 3.9 18.5 1.0
C A:MET101 3.9 23.0 1.0
CB A:MET101 4.0 23.2 1.0
CE A:MET101 4.0 24.2 1.0
CB A:ASN102 4.0 25.7 1.0
CG A:ASN105 4.0 21.4 1.0
CG A:ASN102 4.1 28.7 1.0
O A:HOH372 4.1 43.4 1.0
CA A:ASN102 4.2 23.9 1.0
ND2 A:ASN102 4.2 34.1 1.0
O B:HOH369 4.3 42.4 1.0
CG A:MET101 4.4 23.7 1.0
O A:ASP100 4.4 24.9 1.0
OD1 A:ASN102 4.6 35.3 1.0
O A:ASN102 4.6 21.6 1.0
O B:HOH328 4.7 28.9 1.0
N A:MET101 4.8 22.5 1.0
C A:ASN102 4.9 23.2 1.0
O B:TYR98 4.9 19.3 1.0

Chlorine binding site 2 out of 6 in 4k9g

Go back to Chlorine Binding Sites List in 4k9g
Chlorine binding site 2 out of 6 in the 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl204

b:41.3
occ:1.00
 NE2 A:GLN71 3.3 30.7 1.0
N A:GLN71 3.4 25.2 1.0
N A:ALA70 3.5 28.1 1.0
C A:GLY68 3.5 27.0 1.0
CA A:GLY68 3.5 27.0 1.0
N A:GLY69 3.7 27.7 1.0
CG A:GLN71 3.7 26.3 1.0
CB A:ALA70 3.9 28.8 1.0
CD A:GLN71 4.0 29.8 1.0
O A:GLY68 4.0 25.9 1.0
CB A:GLN71 4.0 23.9 1.0
CA A:ALA70 4.1 27.4 1.0
N A:GLY68 4.3 25.9 1.0
C A:ALA70 4.3 26.1 1.0
CA A:GLN71 4.3 23.6 1.0
C A:GLY69 4.4 27.6 1.0
CA A:GLY69 4.5 28.2 1.0
C A:ILE67 4.9 26.2 1.0
O A:ILE67 4.9 27.9 1.0

Chlorine binding site 3 out of 6 in 4k9g

Go back to Chlorine Binding Sites List in 4k9g
Chlorine binding site 3 out of 6 in the 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl205

b:38.6
occ:1.00
 N A:ASP16 3.1 20.2 1.0
O A:HOH304 3.5 22.9 1.0
CA A:PRO15 3.8 18.8 1.0
CB A:ASP16 3.8 22.3 1.0
CG A:ASP16 3.8 25.8 1.0
C A:PRO15 4.0 18.9 1.0
OD1 A:ASP16 4.0 32.0 1.0
CA A:ASP16 4.1 20.7 1.0
CB A:PRO15 4.2 19.1 1.0
OD2 A:ASP16 4.3 29.3 1.0
O A:HOH388 4.7 34.9 1.0
N A:GLY17 5.0 20.5 1.0

Chlorine binding site 4 out of 6 in 4k9g

Go back to Chlorine Binding Sites List in 4k9g
Chlorine binding site 4 out of 6 in the 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:28.7
occ:1.00
 O C:HOH308 3.0 31.5 1.0
ND2 B:ASN105 3.1 28.7 1.0
N B:ASN102 3.1 24.6 1.0
CA B:MET101 3.7 23.9 1.0
CB B:ASN105 3.9 23.0 1.0
CB B:ASN102 3.9 26.2 1.0
C B:MET101 3.9 23.9 1.0
CG B:ASN105 4.0 26.4 1.0
CB B:MET101 4.0 25.0 1.0
CG B:ASN102 4.0 30.1 1.0
CA B:ASN102 4.1 24.9 1.0
CE B:MET101 4.1 30.5 1.0
ND2 B:ASN102 4.2 34.7 1.0
CG B:MET101 4.4 27.5 1.0
O B:ASP100 4.4 25.3 1.0
O B:ASN102 4.6 23.4 1.0
O C:HOH330 4.6 34.8 1.0
OD1 B:ASN102 4.6 35.1 1.0
C B:ASN102 4.9 24.1 1.0
N B:MET101 4.9 23.1 1.0
O C:TYR98 4.9 23.5 1.0

Chlorine binding site 5 out of 6 in 4k9g

Go back to Chlorine Binding Sites List in 4k9g
Chlorine binding site 5 out of 6 in the 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:43.1
occ:1.00
 NE2 B:GLN71 3.3 28.1 1.0
N B:GLN71 3.5 24.8 1.0
N B:ALA70 3.5 27.6 1.0
C B:GLY68 3.6 26.8 1.0
CG B:GLN71 3.6 26.3 1.0
N B:GLY69 3.6 27.3 1.0
CA B:GLY68 3.6 26.2 1.0
CB B:ALA70 3.8 28.1 1.0
CD B:GLN71 3.9 27.2 1.0
CB B:GLN71 3.9 23.9 1.0
CA B:ALA70 4.1 26.8 1.0
O B:GLY68 4.1 26.6 1.0
O B:HOH398 4.1 48.9 1.0
C B:GLY69 4.3 27.0 1.0
C B:ALA70 4.3 25.6 1.0
N B:GLY68 4.3 25.8 1.0
CA B:GLN71 4.3 23.9 1.0
CA B:GLY69 4.4 27.7 1.0
C B:ILE67 5.0 25.7 1.0

Chlorine binding site 6 out of 6 in 4k9g

Go back to Chlorine Binding Sites List in 4k9g
Chlorine binding site 6 out of 6 in the 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor Bound to Iso-66 and A Related Compound within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:27.5
occ:1.00
 O A:HOH315 3.0 27.7 1.0
N C:ASN102 3.1 26.1 1.0
O A:HOH381 3.2 43.9 1.0
ND2 C:ASN105 3.3 25.0 1.0
CA C:MET101 3.7 26.4 1.0
CB C:ASN102 3.9 27.8 1.0
CB C:ASN105 3.9 21.3 1.0
CG C:ASN102 3.9 33.2 1.0
C C:MET101 3.9 26.8 1.0
CA C:ASN102 4.1 27.0 1.0
CG C:ASN105 4.1 22.5 1.0
SD C:MET101 4.1 27.2 0.4
O A:HOH382 4.1 40.3 1.0
CB C:MET101 4.2 26.4 1.0
CE C:MET101 4.2 23.3 0.4
OD1 C:ASN102 4.2 39.1 1.0
ND2 C:ASN102 4.2 34.7 1.0
O C:ASP100 4.5 28.8 1.0
O C:ASN102 4.5 25.3 1.0
O A:HOH383 4.6 51.5 1.0
CG C:MET101 4.8 27.2 1.0
O A:HOH338 4.8 28.6 1.0
C C:ASN102 4.8 26.3 1.0
N C:MET101 4.9 26.9 1.0

Reference:

K.Ioannou, K.F.Cheng, G.V.Crichlow, A.I.Birmpilis, E.J.Lolis, O.E.Tsitsilonis, Y.Al-Abed. Iso-66, A Novel Inhibitor of Macrophage Migration, Shows Efficacy in Melanoma and Colon Cancer Models. Int J Oncol. V. 45 1457 2014.
ISSN: ISSN 1019-6439
PubMed: 25050663
DOI: 10.3892/IJO.2014.2551
Page generated: Fri Jul 11 17:42:53 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy