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Chlorine in PDB 7e49: Crystal Structure of Mif Bound to COMPOUND10

Enzymatic activity of Crystal Structure of Mif Bound to COMPOUND10

All present enzymatic activity of Crystal Structure of Mif Bound to COMPOUND10:
5.3.2.1; 5.3.3.12;

Protein crystallography data

The structure of Crystal Structure of Mif Bound to COMPOUND10, PDB code: 7e49 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) 48.00 / 1.57
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.756, 68.016, 88.294, 90, 90, 90
R / Rfree (%) 21.7 / 23.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mif Bound to COMPOUND10 (pdb code 7e49). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Mif Bound to COMPOUND10, PDB code: 7e49:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 7e49

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Chlorine binding site 1 out of 8 in the Crystal Structure of Mif Bound to COMPOUND10


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 COMPOUND10 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:34.3
occ:1.00
 NE2 A:GLN71 3.2 23.9 1.0
N A:GLN71 3.4 22.5 1.0
CA A:GLY68 3.5 22.2 1.0
C A:GLY68 3.5 21.2 1.0
N A:ALA70 3.6 21.4 1.0
CG A:GLN71 3.6 22.2 1.0
N A:GLY69 3.7 21.4 1.0
CD A:GLN71 3.9 23.0 1.0
CB A:GLN71 3.9 18.0 1.0
O A:GLY68 4.0 20.7 1.0
CB A:ALA70 4.1 22.6 1.0
CA A:ALA70 4.2 22.3 1.0
N A:GLY68 4.2 20.6 1.0
C A:ALA70 4.3 23.2 1.0
CA A:GLN71 4.3 19.8 1.0
O A:HOH364 4.3 37.4 1.0
C A:GLY69 4.4 20.9 1.0
CA A:GLY69 4.6 20.9 1.0
C A:ILE67 4.8 18.7 1.0
O A:ILE67 4.9 21.6 1.0

Chlorine binding site 2 out of 8 in 7e49

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Chlorine binding site 2 out of 8 in the Crystal Structure of Mif Bound to COMPOUND10


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 COMPOUND10 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:19.4
occ:1.00
 O C:HOH345 3.0 16.1 1.0
ND2 A:ASN105 3.1 18.6 1.0
N A:ASN102 3.1 14.0 1.0
O A:HOH355 3.7 26.6 1.0
CG A:ASN102 3.8 21.5 1.0
CB A:ASN102 3.8 15.9 1.0
CA A:MET101 3.8 13.3 1.0
CB A:ASN105 3.9 14.5 1.0
CG A:ASN105 4.0 14.3 1.0
C A:MET101 4.0 15.3 1.0
ND2 A:ASN102 4.0 24.2 1.0
CA A:ASN102 4.1 15.5 1.0
O C:HOH405 4.1 20.5 1.0
CE A:MET101 4.1 13.2 1.0
O A:ASP100 4.2 14.9 1.0
OD1 A:ASN102 4.2 21.8 1.0
SD A:MET101 4.3 15.6 1.0
CB A:MET101 4.5 14.7 1.0
O A:HOH310 4.6 30.1 1.0
O C:HOH353 4.6 17.6 1.0
O A:HOH332 4.7 27.4 1.0
O A:ASN102 4.7 15.6 1.0
O C:HOH408 4.7 32.0 1.0
N A:MET101 4.9 13.4 1.0
C A:ASN102 4.9 14.7 1.0
O C:TYR98 4.9 13.2 1.0
O A:HOH369 4.9 19.2 1.0
C A:ASP100 5.0 13.5 1.0

Chlorine binding site 3 out of 8 in 7e49

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Chlorine binding site 3 out of 8 in the Crystal Structure of Mif Bound to COMPOUND10


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 COMPOUND10 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:18.4
occ:1.00
 O A:HOH335 3.0 16.0 1.0
N B:ASN102 3.1 16.9 1.0
ND2 B:ASN105 3.2 19.4 1.0
CG B:ASN102 3.7 22.1 1.0
CB B:ASN102 3.7 17.6 1.0
O B:HOH356 3.8 23.4 1.0
ND2 B:ASN102 3.9 24.8 1.0
CA B:MET101 3.9 14.5 1.0
CB B:ASN105 3.9 16.6 1.0
C B:MET101 4.0 15.1 1.0
CA B:ASN102 4.0 17.9 1.0
CG B:ASN105 4.0 16.6 1.0
OD1 B:ASN102 4.1 24.3 1.0
CE B:MET101 4.1 13.7 1.0
O A:HOH399 4.1 22.1 1.0
O B:ASP100 4.3 15.4 1.0
O B:HOH304 4.3 27.7 1.0
SD B:MET101 4.4 17.4 1.0
O A:HOH365 4.5 22.5 1.0
CB B:MET101 4.6 14.2 1.0
O B:ASN102 4.6 16.1 1.0
O A:HOH400 4.7 35.0 1.0
C B:ASN102 4.8 16.8 1.0
N B:MET101 4.9 14.6 1.0
O A:TYR98 5.0 15.5 1.0

Chlorine binding site 4 out of 8 in 7e49

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Chlorine binding site 4 out of 8 in the Crystal Structure of Mif Bound to COMPOUND10


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 COMPOUND10 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:26.4
occ:1.00
 O27 B:MYC203 2.9 30.6 1.0
N B:PRO1 3.0 20.3 1.0
N B:ILE64 3.2 18.1 1.0
CD B:PRO1 3.4 20.5 1.0
O13 B:MYC203 3.5 28.1 1.0
CA B:PRO1 3.5 20.0 1.0
CG B:PRO1 3.7 22.8 1.0
CG1 B:ILE64 3.7 16.4 1.0
O B:HOH362 3.7 24.2 1.0
CA B:SER63 3.8 15.6 1.0
CB B:ILE64 3.9 17.9 1.0
C B:SER63 4.0 18.3 1.0
C10 B:MYC203 4.0 28.6 1.0
CD1 B:ILE64 4.0 16.8 1.0
CA B:ILE64 4.1 17.5 1.0
CB B:PRO1 4.2 23.4 1.0
OG B:SER63 4.2 22.0 1.0
C9 B:MYC203 4.2 29.3 1.0
NZ B:LYS32 4.3 23.4 1.0
CE B:LYS32 4.5 22.1 1.0
CB B:SER63 4.5 18.4 1.0
O B:HIS62 4.7 16.4 1.0
C B:PRO1 4.8 21.9 1.0
N B:SER63 4.9 14.8 1.0
O B:ILE64 4.9 22.1 1.0
C B:ILE64 5.0 21.1 1.0
CD B:LYS32 5.0 23.9 1.0

Chlorine binding site 5 out of 8 in 7e49

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Chlorine binding site 5 out of 8 in the Crystal Structure of Mif Bound to COMPOUND10


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Mif Bound to COMPOUND10 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:22.8
occ:1.00
 N C:PRO1 3.1 15.7 1.0
N C:ILE64 3.2 16.4 1.0
O C:HOH389 3.3 32.2 1.0
CD C:PRO1 3.3 17.9 1.0
O C:HOH377 3.4 42.6 1.0
CG C:PRO1 3.6 19.2 1.0
CA C:PRO1 3.7 16.2 1.0
CG1 C:ILE64 3.7 17.6 1.0
NZ C:LYS32 3.8 22.7 1.0
CB C:ILE64 3.8 17.1 1.0
CA C:SER63 3.9 14.6 1.0
CE C:LYS32 4.0 25.4 1.0
O C:HOH378 4.0 31.9 1.0
CD1 C:ILE64 4.0 15.9 1.0
C C:SER63 4.0 16.8 1.0
CA C:ILE64 4.1 15.9 1.0
CB C:PRO1 4.2 18.5 1.0
OG C:SER63 4.2 16.5 1.0
O B:HOH371 4.2 31.6 1.0
CD C:LYS32 4.4 25.8 1.0
CB C:SER63 4.5 14.5 1.0
O C:ILE64 4.7 16.1 1.0
C C:ILE64 4.8 16.1 1.0
O C:HIS62 4.9 15.0 1.0

Chlorine binding site 6 out of 8 in 7e49

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Chlorine binding site 6 out of 8 in the Crystal Structure of Mif Bound to COMPOUND10


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Mif Bound to COMPOUND10 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:33.7
occ:1.00
 NE2 C:GLN71 3.0 21.1 1.0
N C:GLN71 3.2 18.0 1.0
CG C:GLN71 3.4 19.6 1.0
N C:ALA70 3.5 22.1 1.0
C C:GLY68 3.5 16.4 1.0
CA C:GLY68 3.6 19.6 1.0
CD C:GLN71 3.6 22.5 1.0
CB C:GLN71 3.7 17.3 1.0
N C:GLY69 3.8 18.8 1.0
O C:GLY68 3.9 16.6 1.0
CB C:ALA70 4.0 23.3 1.0
CA C:ALA70 4.0 20.8 1.0
CA C:GLN71 4.1 17.7 1.0
C C:ALA70 4.1 22.4 1.0
N C:GLY68 4.2 17.0 1.0
C C:GLY69 4.4 17.8 1.0
O C:HOH362 4.4 29.6 1.0
CA C:GLY69 4.6 19.3 1.0
O C:HOH397 4.6 34.5 1.0
OE1 C:GLN71 4.8 24.3 1.0
C C:ILE67 4.8 17.7 1.0
O C:HOH326 4.9 32.5 1.0
O C:ILE67 5.0 19.5 1.0

Chlorine binding site 7 out of 8 in 7e49

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Chlorine binding site 7 out of 8 in the Crystal Structure of Mif Bound to COMPOUND10


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Mif Bound to COMPOUND10 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:30.9
occ:1.00
 O C:HOH373 3.1 29.6 1.0
CB C:ASP16 4.5 26.4 1.0
O C:ASP16 4.5 26.0 1.0

Chlorine binding site 8 out of 8 in 7e49

Go back to Chlorine Binding Sites List in 7e49
Chlorine binding site 8 out of 8 in the Crystal Structure of Mif Bound to COMPOUND10


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Mif Bound to COMPOUND10 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl204

b:19.6
occ:1.00
 O B:HOH343 3.1 15.2 1.0
N C:ASN102 3.1 15.8 1.0
OD1 C:ASN105 3.2 20.2 1.0
CB C:ASN102 3.8 18.4 1.0
CG C:ASN102 3.8 23.1 1.0
CA C:MET101 3.8 13.7 1.0
C C:MET101 3.9 14.2 1.0
O B:HOH396 4.0 19.2 1.0
ND2 C:ASN102 4.0 26.6 1.0
CG C:ASN105 4.0 16.6 1.0
CB C:ASN105 4.0 14.6 1.0
O C:HOH305 4.0 31.3 1.0
CA C:ASN102 4.0 17.0 1.0
O C:ASP100 4.2 13.5 1.0
CE C:MET101 4.2 19.1 1.0
OD1 C:ASN102 4.2 24.3 1.0
O C:HOH380 4.3 36.5 1.0
SD C:MET101 4.4 18.5 1.0
O B:HOH345 4.5 20.4 1.0
CB C:MET101 4.5 13.6 1.0
O C:ASN102 4.7 17.8 1.0
O C:HOH308 4.7 32.6 1.0
O B:HOH397 4.8 32.5 1.0
N C:MET101 4.9 13.6 1.0
C C:ASN102 4.9 17.1 1.0
C C:ASP100 4.9 13.5 1.0

Reference:

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
Page generated: Mon Jul 29 20:23:31 2024

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