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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: Sun Jul 21 18:04:41 2024

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