Chlorine in PDB 7e4b: Crystal Structure of Mif Bound to Compound 5

All present enzymatic activity of Crystal Structure of Mif Bound to Compound 5:
5.3.2.1; 5.3.3.12;

The structure of Crystal Structure of Mif Bound to Compound 5, PDB code: 7e4b was solved by C.P.Fan, D.Y.Guo, L.Yang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.54 / 1.77
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.028, 68.513, 85.333, 90, 90, 90
R / Rfree (%)	20.1 / 23.2

The binding sites of Chlorine atom in the Crystal Structure of Mif Bound to Compound 5 (pdb code 7e4b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Mif Bound to Compound 5, PDB code: 7e4b:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Mif Bound to Compound 5


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 Mif Bound to Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:35.1 occ:1.00 N A:PRO1 3.1 21.4 1.0 N A:ILE64 3.2 18.8 1.0 O A:HOH362 3.3 29.4 1.0 CD A:PRO1 3.5 24.3 1.0 CA A:PRO1 3.6 20.1 1.0 CG A:PRO1 3.8 26.5 1.0 CG1 A:ILE64 3.8 22.8 1.0 CB A:ILE64 3.9 20.8 1.0 CA A:SER63 3.9 21.4 1.0 CD1 A:ILE64 4.0 23.9 1.0 C A:SER63 4.1 21.8 1.0 CE A:LYS32 4.1 39.0 1.0 CA A:ILE64 4.1 18.7 1.0 OG A:SER63 4.1 22.2 1.0 CB A:PRO1 4.2 19.7 1.0 NZ A:LYS32 4.4 41.5 1.0 CB A:SER63 4.6 19.4 1.0 CD A:LYS32 4.7 38.1 1.0 O A:HIS62 4.8 20.3 1.0 O A:ILE64 4.8 25.3 1.0 C A:PRO1 4.9 22.3 1.0 C A:ILE64 4.9 24.6 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Mif Bound to Compound 5


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 Mif Bound to Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:28.1 occ:1.00 O C:HOH314 2.9 31.0 1.0 N A:ASN102 3.1 21.1 1.0 ND2 A:ASN105 3.2 27.1 1.0 CG A:ASN102 3.8 32.6 1.0 CA A:MET101 3.8 24.1 1.0 O A:HOH370 3.8 40.5 1.0 CB A:ASN102 3.8 25.8 1.0 CB A:ASN105 3.9 23.4 1.0 C A:MET101 3.9 23.7 1.0 CE A:MET101 4.0 23.4 1.0 ND2 A:ASN102 4.0 37.9 1.0 CG A:ASN105 4.0 24.7 1.0 CA A:ASN102 4.0 23.0 1.0 OD1 A:ASN102 4.1 32.6 1.0 O A:ASP100 4.2 23.8 1.0 SD A:MET101 4.3 24.9 1.0 CB A:MET101 4.5 20.7 1.0 O C:HOH343 4.5 28.6 1.0 O A:ASN102 4.6 24.7 1.0 C A:ASN102 4.9 25.1 1.0 N A:MET101 4.9 22.0 1.0 O C:TYR98 4.9 22.4 1.0 C A:ASP100 5.0 23.2 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Mif Bound to Compound 5


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 Mif Bound to Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:30.6 occ:1.00 O A:HOH332 3.0 27.5 1.0 N B:ASN102 3.1 25.9 1.0 ND2 B:ASN105 3.2 22.8 1.0 CG B:ASN102 3.6 38.5 1.0 CB B:ASN102 3.7 30.4 1.0 ND2 B:ASN102 3.8 40.4 1.0 CB B:ASN105 3.8 19.6 1.0 CA B:MET101 3.9 24.9 1.0 O B:HOH339 3.9 36.7 1.0 C B:MET101 4.0 26.2 1.0 CA B:ASN102 4.0 26.9 1.0 CE B:MET101 4.0 26.2 1.0 CG B:ASN105 4.0 23.2 1.0 OD1 B:ASN102 4.1 44.4 1.0 O A:HOH402 4.1 38.9 1.0 O B:ASP100 4.2 26.1 1.0 SD B:MET101 4.4 28.5 1.0 CB B:MET101 4.5 24.7 1.0 O A:HOH338 4.6 24.2 1.0 O B:ASN102 4.7 24.2 1.0 O A:HOH403 4.7 39.8 1.0 O A:TYR98 4.8 20.5 1.0 C B:ASN102 4.9 24.4 1.0 N B:MET101 4.9 23.9 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Mif Bound to Compound 5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Mif Bound to Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:60.3 occ:1.00 O B:HOH343 2.8 39.7 1.0 N C:ILE64 3.2 27.9 1.0 N C:PRO1 3.2 34.9 1.0 CA C:PRO1 3.6 31.8 1.0 CD C:PRO1 3.8 37.2 1.0 CB C:ILE64 3.9 29.3 1.0 CG1 C:ILE64 3.9 28.4 1.0 NZ C:LYS32 3.9 55.7 1.0 CA C:SER63 4.0 25.5 1.0 C C:SER63 4.1 27.4 1.0 CG C:PRO1 4.1 39.7 1.0 OG C:SER63 4.1 29.1 1.0 CA C:ILE64 4.1 31.4 1.0 CD1 C:ILE64 4.2 29.5 1.0 CD C:LYS32 4.3 52.4 1.0 CB C:PRO1 4.3 34.2 1.0 CE C:LYS32 4.6 56.2 1.0 CB C:SER63 4.6 23.9 1.0 O C:ILE64 4.7 34.3 1.0 C C:ILE64 4.8 31.8 1.0 O C:HIS62 4.8 29.6 1.0 C C:PRO1 4.9 28.2 1.0

L.Yang, D.Guo, C.Fan. Identification and Structure-Activity Relationships of Dietary Flavonoids As Human Macrophage Migration Inhibitory Factor (Mif) Inhibitors. J.Agric.Food Chem. V. 69 10138 2021.
ISSN: ESSN 1520-5118
PubMed: 34459191
DOI: 10.1021/ACS.JAFC.1C03367