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Chlorine in PDB 7e45: Crystal Structure of Compound 7 Bound to Mif

Enzymatic activity of Crystal Structure of Compound 7 Bound to Mif

All present enzymatic activity of Crystal Structure of Compound 7 Bound to Mif:
5.3.2.1; 5.3.3.12;

Protein crystallography data

The structure of Crystal Structure of Compound 7 Bound to Mif, PDB code: 7e45 was solved by C.P.Fan, L.Yang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.81 / 1.43
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.315, 67.914, 86.502, 90, 90, 90
R / Rfree (%) 16.1 / 18.6

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 13;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Compound 7 Bound to Mif (pdb code 7e45). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 13 binding sites of Chlorine where determined in the Crystal Structure of Compound 7 Bound to Mif, PDB code: 7e45:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 13 in 7e45

Go back to Chlorine Binding Sites List in 7e45
Chlorine binding site 1 out of 13 in the Crystal Structure of Compound 7 Bound to Mif


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 Compound 7 Bound to Mif within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:26.7
occ:1.00
 O A:HOH397 2.7 12.6 1.0
O A:HOH333 3.0 19.1 1.0
N A:ILE64 3.0 12.1 1.0
CD A:PRO1 3.3 14.9 1.0
N A:PRO1 3.4 14.8 1.0
CG A:PRO1 3.5 16.6 1.0
O A:HOH400 3.6 23.8 1.0
CB A:ILE64 3.7 12.2 1.0
CG1 A:ILE64 3.7 13.0 1.0
CA A:PRO1 3.8 13.3 1.0
CA A:SER63 3.9 12.7 1.0
CA A:ILE64 3.9 12.5 1.0
C A:SER63 3.9 12.0 1.0
O C:HOH414 3.9 35.0 1.0
OG A:SER63 4.0 13.8 1.0
CE A:LYS32 4.0 19.2 1.0
CD1 A:ILE64 4.0 14.7 1.0
CD A:LYS32 4.1 19.1 1.0
NZ A:LYS32 4.1 21.7 1.0
CB A:PRO1 4.2 15.0 1.0
O A:ILE64 4.4 13.9 1.0
CB A:SER63 4.5 13.0 1.0
C A:ILE64 4.6 12.9 1.0
O A:HOH415 4.8 23.6 1.0
O A:HIS62 5.0 12.4 1.0

Chlorine binding site 2 out of 13 in 7e45

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Chlorine binding site 2 out of 13 in the Crystal Structure of Compound 7 Bound to Mif


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 Compound 7 Bound to Mif within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:28.6
occ:1.00
 O A:HOH434 3.0 39.2 1.0
NE2 A:GLN71 3.3 20.3 1.0
N A:GLN71 3.4 16.2 1.0
N A:ALA70 3.5 18.5 1.0
C A:GLY68 3.5 15.4 1.0
N A:GLY69 3.6 17.0 1.0
O A:HOH384 3.6 36.0 1.0
CA A:GLY68 3.6 15.9 1.0
CG A:GLN71 3.6 17.6 1.0
CD A:GLN71 4.0 20.1 1.0
CB A:GLN71 4.0 15.9 1.0
O A:GLY68 4.0 16.4 1.0
CB A:ALA70 4.1 19.3 1.0
CA A:ALA70 4.1 18.3 1.0
O A:HOH393 4.2 38.2 1.0
C A:GLY69 4.3 17.4 1.0
C A:ALA70 4.3 17.2 1.0
CA A:GLN71 4.3 15.2 1.0
N A:GLY68 4.3 15.6 1.0
CA A:GLY69 4.4 17.6 1.0
C A:ILE67 5.0 16.9 1.0
O A:ILE67 5.0 19.6 1.0

Chlorine binding site 3 out of 13 in 7e45

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Chlorine binding site 3 out of 13 in the Crystal Structure of Compound 7 Bound to Mif


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 Compound 7 Bound to Mif within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl203

b:16.8
occ:1.00
 O C:HOH331 3.1 16.0 1.0
N A:ASN102 3.1 12.6 1.0
ND2 A:ASN105 3.2 15.3 1.0
O A:HOH411 3.4 40.4 1.0
CB A:ASN102 3.8 16.2 1.0
CA A:MET101 3.8 12.4 1.0
CG A:ASN102 3.8 22.1 1.0
CB A:ASN105 3.9 12.4 1.0
O A:HOH390 3.9 22.4 1.0
CE A:MET101 4.0 16.1 1.0
C A:MET101 4.0 11.7 1.0
O C:HOH444 4.0 21.8 1.0
CG A:ASN105 4.0 14.8 1.0
CA A:ASN102 4.1 13.8 1.0
ND2 A:ASN102 4.1 23.8 1.0
OD1 A:ASN102 4.2 24.8 1.0
O A:ASP100 4.2 15.2 1.0
SD A:MET101 4.3 15.7 1.0
CB A:MET101 4.5 13.1 1.0
O A:HOH303 4.6 21.5 1.0
O A:ASN102 4.6 13.3 1.0
O C:HOH360 4.7 20.7 1.0
O C:HOH445 4.7 33.9 1.0
C A:ASN102 4.9 13.1 1.0
N A:MET101 4.9 12.1 1.0
O C:TYR98 5.0 12.9 1.0

Chlorine binding site 4 out of 13 in 7e45

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Chlorine binding site 4 out of 13 in the Crystal Structure of Compound 7 Bound to Mif


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 Compound 7 Bound to Mif within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl204

b:21.9
occ:1.00
 OH A:TYR99 3.0 21.2 1.0
O A:HOH421 3.0 34.4 1.0
O A:HOH328 3.1 33.7 1.0
ND2 A:ASN97 3.1 17.5 1.0
CB A:ASN97 3.7 13.3 1.0
NE2 B:HIS62 3.7 18.2 1.0
CE2 A:TYR99 3.8 14.3 1.0
CZ A:TYR99 3.8 17.6 1.0
CB A:SER60 3.9 14.2 1.0
CG A:ASN97 3.9 15.1 1.0
O A:HOH433 3.9 31.4 1.0
CE1 B:HIS62 4.0 17.4 1.0
O A:HOH327 4.0 26.6 1.0
CD2 B:HIS62 4.4 16.3 1.0
O A:CYS59 4.5 12.0 1.0
OG A:SER60 4.5 17.1 1.0
SD B:MET2 4.6 27.8 1.0
ND1 B:HIS62 4.7 19.0 1.0
O B:HOH398 4.8 29.5 1.0
CA A:SER60 4.9 11.8 1.0
CG B:HIS62 4.9 16.2 1.0
CA A:ASN97 5.0 12.7 1.0

Chlorine binding site 5 out of 13 in 7e45

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Chlorine binding site 5 out of 13 in the Crystal Structure of Compound 7 Bound to Mif


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 Compound 7 Bound to Mif within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:26.5
occ:1.00
 O B:HOH374 2.5 28.8 1.0
O A:HOH342 3.2 29.1 1.0
N B:ILE64 3.2 14.7 1.0
N B:PRO1 3.2 17.2 1.0
CD B:PRO1 3.3 17.7 1.0
CG B:PRO1 3.6 18.1 1.0
NZ B:LYS32 3.6 31.6 1.0
CA B:PRO1 3.6 16.7 1.0
CG1 B:ILE64 3.7 15.4 1.0
O B:HOH387 3.8 27.1 1.0
CB B:ILE64 3.8 14.7 1.0
CA B:SER63 3.9 15.6 1.0
CD1 B:ILE64 4.0 15.3 1.0
C B:SER63 4.0 14.5 1.0
CA B:ILE64 4.1 15.4 1.0
OG B:SER63 4.1 18.9 1.0
O B:HOH301 4.1 36.8 1.0
CB B:PRO1 4.2 17.7 1.0
CD B:LYS32 4.3 27.2 1.0
CE B:LYS32 4.3 28.8 1.0
CB B:SER63 4.6 17.8 1.0
O B:ILE64 4.8 18.0 1.0
O B:HIS62 4.9 15.2 1.0
C B:ILE64 4.9 16.5 1.0
C B:PRO1 5.0 16.9 1.0

Chlorine binding site 6 out of 13 in 7e45

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Chlorine binding site 6 out of 13 in the Crystal Structure of Compound 7 Bound to Mif


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 Compound 7 Bound to Mif within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:35.0
occ:1.00
 NE2 B:GLN71 3.3 23.1 1.0
N B:GLN71 3.4 22.9 1.0
N B:ALA70 3.5 22.2 1.0
C B:GLY68 3.6 21.4 1.0
CA B:GLY68 3.6 19.0 1.0
N B:GLY69 3.6 21.2 1.0
CG B:GLN71 3.7 21.9 1.0
CB B:GLN71 3.9 20.9 1.0
CD B:GLN71 4.0 23.8 1.0
CB B:ALA70 4.0 21.5 1.0
CA B:ALA70 4.1 22.8 1.0
O B:GLY68 4.1 21.1 1.0
C B:ALA70 4.2 23.0 1.0
CA B:GLN71 4.3 20.9 1.0
C B:GLY69 4.3 22.3 1.0
N B:GLY68 4.3 19.3 1.0
O B:HOH376 4.4 42.5 1.0
CA B:GLY69 4.4 22.0 1.0
C B:ILE67 4.9 19.0 1.0
O B:ILE67 4.9 20.8 1.0

Chlorine binding site 7 out of 13 in 7e45

Go back to Chlorine Binding Sites List in 7e45
Chlorine binding site 7 out of 13 in the Crystal Structure of Compound 7 Bound to Mif


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 Compound 7 Bound to Mif within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:17.6
occ:1.00
 O A:HOH344 3.0 16.5 1.0
N B:ASN102 3.1 14.6 1.0
ND2 B:ASN105 3.2 14.7 1.0
O B:HOH402 3.3 34.3 1.0
CB B:ASN102 3.8 15.8 1.0
CG B:ASN102 3.8 19.1 1.0
CA B:MET101 3.8 13.8 1.0
O B:HOH378 3.9 25.6 1.0
CB B:ASN105 3.9 13.5 1.0
C B:MET101 4.0 13.7 1.0
CE B:MET101 4.0 17.6 1.0
CG B:ASN105 4.0 14.6 1.0
O A:HOH442 4.0 19.1 1.0
CA B:ASN102 4.1 14.1 1.0
OD1 B:ASN102 4.1 23.9 1.0
ND2 B:ASN102 4.2 22.4 1.0
O B:ASP100 4.3 15.7 1.0
SD B:MET101 4.3 18.0 1.0
CB B:MET101 4.5 15.0 1.0
O B:HOH304 4.6 22.9 1.0
O A:HOH361 4.6 18.1 1.0
O B:ASN102 4.6 14.9 1.0
O A:HOH440 4.9 31.4 1.0
C B:ASN102 4.9 14.0 1.0
N B:MET101 4.9 13.7 1.0
O A:TYR98 4.9 12.0 1.0
O B:HOH314 5.0 25.6 1.0

Chlorine binding site 8 out of 13 in 7e45

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Chlorine binding site 8 out of 13 in the Crystal Structure of Compound 7 Bound to Mif


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 Compound 7 Bound to Mif within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:59.5
occ:1.00
 O B:HOH324 3.2 40.4 1.0
O B:HOH384 3.3 25.2 1.0
N B:LYS66 3.5 17.7 1.0
CA B:GLY65 3.6 15.2 1.0
O B:HOH399 4.0 27.7 1.0
C B:GLY65 4.1 16.4 1.0
CD B:LYS66 4.1 26.8 1.0
O B:HOH337 4.4 25.4 1.0
CA B:LYS66 4.6 19.2 1.0
O B:HOH380 4.6 44.3 1.0
CG B:LYS66 4.7 23.3 1.0
O B:ILE64 4.8 18.0 1.0
N B:GLY65 4.8 16.1 1.0

Chlorine binding site 9 out of 13 in 7e45

Go back to Chlorine Binding Sites List in 7e45
Chlorine binding site 9 out of 13 in the Crystal Structure of Compound 7 Bound to Mif


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Compound 7 Bound to Mif within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:41.7
occ:1.00
 O B:HOH363 3.3 31.5 1.0
N B:LEU19 3.4 19.7 1.0
N B:PHE18 3.5 23.0 1.0
N B:GLY17 3.5 31.9 1.0
CG B:LEU19 3.7 23.5 1.0
CB B:LEU19 3.8 20.6 1.0
O B:PRO15 3.9 27.5 1.0
C B:GLY17 4.0 25.0 1.0
CA B:GLY17 4.1 28.4 1.0
CD1 B:LEU19 4.2 23.6 1.0
CA B:LEU19 4.2 18.9 1.0
CA B:PHE18 4.2 22.0 1.0
C B:PHE18 4.3 20.4 1.0
C B:ASP16 4.4 36.0 1.0
CB B:PHE18 4.4 21.8 1.0
CA B:ASP16 4.5 36.8 1.0
CD1 A:LEU46 4.7 21.3 1.0
C B:PRO15 4.9 28.0 1.0
O B:GLY17 4.9 26.9 1.0
CD2 B:LEU19 4.9 25.8 1.0

Chlorine binding site 10 out of 13 in 7e45

Go back to Chlorine Binding Sites List in 7e45
Chlorine binding site 10 out of 13 in the Crystal Structure of Compound 7 Bound to Mif


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Compound 7 Bound to Mif within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl206

b:31.1
occ:1.00
 NE2 B:GLN25 3.6 37.6 1.0
CB B:GLN24 3.9 23.8 1.0
CG B:GLU21 3.9 28.3 1.0
CA B:GLU21 4.1 22.5 1.0
O B:GLU21 4.2 21.7 1.0
CG B:GLN25 4.2 28.9 1.0
CD B:GLN25 4.4 35.0 1.0
CB B:GLU21 4.4 24.7 1.0
C B:GLU21 4.6 21.3 1.0
CG B:GLN24 4.7 29.2 1.0
N B:GLN25 4.7 21.1 1.0
OE2 B:GLU21 4.9 35.0 1.0
CD B:GLU21 4.9 32.9 1.0
O B:SER20 4.9 22.4 1.0
CA B:GLN24 5.0 20.3 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 20:23:00 2024

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