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Chlorine in PDB 7edq: Mif Complex to COMPOUND7

Enzymatic activity of Mif Complex to COMPOUND7

All present enzymatic activity of Mif Complex to COMPOUND7:
5.3.2.1; 5.3.3.12;

Protein crystallography data

The structure of Mif Complex to COMPOUND7, PDB code: 7edq 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) 43.15 / 1.27
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.581, 68.472, 86.294, 90, 90, 90
R / Rfree (%) 17 / 19

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Mif Complex to COMPOUND7 (pdb code 7edq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Mif Complex to COMPOUND7, PDB code: 7edq:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 7edq

Go back to Chlorine Binding Sites List in 7edq
Chlorine binding site 1 out of 8 in the Mif Complex to COMPOUND7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mif Complex to COMPOUND7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:26.5
occ:1.00
 O C:HOH319 2.9 34.0 1.0
N A:PRO1 3.2 14.3 1.0
N A:ILE64 3.2 12.9 1.0
CD A:PRO1 3.4 15.9 1.0
O A:HOH411 3.5 23.0 1.0
CA A:PRO1 3.5 14.4 1.0
CG A:PRO1 3.7 17.0 1.0
CG1 A:ILE64 3.7 13.7 1.0
CA A:SER63 3.9 13.0 1.0
CB A:ILE64 3.9 14.0 1.0
CD1 A:ILE64 3.9 14.4 1.0
C A:SER63 4.0 12.5 1.0
CA A:ILE64 4.1 13.7 1.0
CB A:PRO1 4.2 16.3 1.0
OG A:SER63 4.2 15.4 1.0
NZ A:LYS32 4.4 26.5 1.0
CE A:LYS32 4.4 26.0 1.0
CB A:SER63 4.6 14.7 1.0
O A:HIS62 4.7 12.7 1.0
C A:PRO1 4.9 14.1 1.0
O A:ILE64 4.9 15.3 1.0
N A:SER63 4.9 12.2 1.0
CD A:LYS32 5.0 26.0 1.0
C A:ILE64 5.0 14.8 1.0

Chlorine binding site 2 out of 8 in 7edq

Go back to Chlorine Binding Sites List in 7edq
Chlorine binding site 2 out of 8 in the Mif Complex to COMPOUND7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mif Complex to COMPOUND7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl203

b:29.0
occ:1.00
 O A:HOH390 3.3 39.9 1.0
NE2 A:GLN71 3.3 20.1 1.0
N A:GLN71 3.4 16.8 1.0
N A:ALA70 3.5 18.1 1.0
O A:HOH445 3.5 42.3 1.0
C A:GLY68 3.5 16.3 1.0
CA A:GLY68 3.6 16.6 1.0
N A:GLY69 3.6 17.0 1.0
CG A:GLN71 3.6 18.2 1.0
CB A:ALA70 3.9 19.3 1.0
CD A:GLN71 3.9 19.5 1.0
CB A:GLN71 4.0 17.0 1.0
O A:GLY68 4.0 15.9 1.0
CA A:ALA70 4.1 18.9 1.0
O A:HOH388 4.2 30.6 1.0
C A:ALA70 4.2 17.8 1.0
C A:GLY69 4.3 17.1 1.0
N A:GLY68 4.3 15.9 1.0
CA A:GLN71 4.3 16.1 1.0
CA A:GLY69 4.4 17.5 1.0
C A:ILE67 4.9 16.6 1.0
O A:ILE67 5.0 17.5 1.0

Chlorine binding site 3 out of 8 in 7edq

Go back to Chlorine Binding Sites List in 7edq
Chlorine binding site 3 out of 8 in the Mif Complex to COMPOUND7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mif Complex to COMPOUND7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl204

b:19.9
occ:1.00
 O C:HOH337 3.0 15.4 1.0
N A:ASN102 3.1 12.6 1.0
ND2 A:ASN105 3.2 15.0 1.0
O A:HOH438 3.3 42.2 1.0
CG A:ASN102 3.8 19.4 1.0
CA A:MET101 3.8 12.4 1.0
CB A:ASN102 3.8 15.1 1.0
O A:HOH395 3.9 24.2 1.0
C A:MET101 3.9 12.6 1.0
CB A:ASN105 4.0 12.7 1.0
CE A:MET101 4.0 16.7 1.0
O C:HOH452 4.1 21.6 1.0
CA A:ASN102 4.1 13.5 1.0
OD1 A:ASN102 4.1 20.8 1.0
CG A:ASN105 4.1 13.9 1.0
ND2 A:ASN102 4.1 21.7 1.0
O A:ASP100 4.2 14.8 1.0
SD A:MET101 4.3 16.5 1.0
CB A:MET101 4.5 13.3 1.0
O A:HOH303 4.5 32.9 1.0
O C:HOH375 4.6 19.7 1.0
O C:HOH453 4.7 34.6 1.0
O A:ASN102 4.7 13.1 1.0
N A:MET101 4.8 12.1 1.0
C A:ASN102 4.9 13.1 1.0
O A:HOH306 4.9 31.0 1.0
O C:TYR98 4.9 12.5 1.0
C A:ASP100 4.9 12.7 1.0

Chlorine binding site 4 out of 8 in 7edq

Go back to Chlorine Binding Sites List in 7edq
Chlorine binding site 4 out of 8 in the Mif Complex to COMPOUND7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Mif Complex to COMPOUND7 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:37.5
occ:1.00
 O A:HOH314 3.0 43.5 1.0
N B:PRO1 3.1 15.9 1.0
O B:HOH303 3.1 36.7 1.0
N B:ILE64 3.2 14.3 1.0
CD B:PRO1 3.3 17.6 1.0
CG B:PRO1 3.6 18.3 1.0
CA B:PRO1 3.6 16.0 1.0
CG1 B:ILE64 3.8 15.6 1.0
O B:HOH400 3.8 28.5 1.0
CB B:ILE64 3.9 14.8 1.0
CA B:SER63 3.9 14.4 1.0
CD1 B:ILE64 4.0 16.4 1.0
C B:SER63 4.0 13.9 1.0
CA B:ILE64 4.1 14.8 1.0
CB B:PRO1 4.2 17.1 1.0
OG B:SER63 4.2 16.3 1.0
NZ B:LYS32 4.3 29.1 1.0
CE B:LYS32 4.5 29.1 1.0
CB B:SER63 4.6 15.2 1.0
O B:HIS62 4.8 14.4 1.0
O B:ILE64 4.8 16.6 1.0
C B:ILE64 4.9 16.0 1.0
C B:PRO1 4.9 16.0 1.0
CD B:LYS32 4.9 29.5 1.0

Chlorine binding site 5 out of 8 in 7edq

Go back to Chlorine Binding Sites List in 7edq
Chlorine binding site 5 out of 8 in the Mif Complex to COMPOUND7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Mif Complex to COMPOUND7 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:19.9
occ:1.00
 O A:HOH325 3.1 15.1 1.0
N B:ASN102 3.2 13.8 1.0
ND2 B:ASN105 3.2 15.2 1.0
O B:HOH418 3.2 38.5 1.0
CA B:MET101 3.8 13.9 1.0
CB B:ASN102 3.8 17.0 1.0
CG B:ASN102 3.8 20.6 1.0
CB B:ASN105 3.9 13.3 1.0
O B:HOH388 3.9 23.5 1.0
CE B:MET101 4.0 17.5 1.0
C B:MET101 4.0 13.9 1.0
CG B:ASN105 4.1 14.8 1.0
O A:HOH452 4.1 20.6 1.0
CA B:ASN102 4.1 14.8 1.0
ND2 B:ASN102 4.2 22.9 1.0
OD1 B:ASN102 4.2 22.4 1.0
SD B:MET101 4.3 17.9 1.0
O B:ASP100 4.3 15.3 1.0
CB B:MET101 4.5 14.3 1.0
O B:HOH301 4.6 20.7 1.0
O A:HOH454 4.6 36.6 1.0
O B:ASN102 4.6 14.0 1.0
O A:HOH373 4.7 20.6 1.0
N B:MET101 4.9 13.3 1.0
C B:ASN102 4.9 13.9 1.0
O A:TYR98 5.0 12.2 1.0
C B:ASP100 5.0 14.0 1.0

Chlorine binding site 6 out of 8 in 7edq

Go back to Chlorine Binding Sites List in 7edq
Chlorine binding site 6 out of 8 in the Mif Complex to COMPOUND7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Mif Complex to COMPOUND7 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:26.2
occ:1.00
 O B:HOH406 2.9 35.8 1.0
N C:PRO1 3.0 17.7 1.0
N C:ILE64 3.2 13.2 1.0
CD C:PRO1 3.4 19.2 1.0
O C:HOH415 3.5 26.6 1.0
CA C:PRO1 3.6 17.8 1.0
CG1 C:ILE64 3.8 15.7 1.0
CG C:PRO1 3.8 20.0 1.0
CB C:ILE64 3.9 14.8 1.0
CA C:SER63 3.9 13.6 1.0
CD1 C:ILE64 4.0 16.4 1.0
C C:SER63 4.0 13.3 1.0
NZ C:LYS32 4.1 20.6 1.0
OG C:SER63 4.1 15.1 1.0
CA C:ILE64 4.1 13.9 1.0
CE C:LYS32 4.2 20.9 1.0
CB C:PRO1 4.4 19.1 1.0
CB C:SER63 4.6 14.1 1.0
CD C:LYS32 4.8 21.6 1.0
O C:ILE64 4.8 15.6 1.0
O C:HIS62 4.8 13.7 1.0
C C:PRO1 4.9 16.2 1.0
C C:ILE64 4.9 14.2 1.0

Chlorine binding site 7 out of 8 in 7edq

Go back to Chlorine Binding Sites List in 7edq
Chlorine binding site 7 out of 8 in the Mif Complex to COMPOUND7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Mif Complex to COMPOUND7 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:28.0
occ:1.00
 O C:HOH444 3.0 35.9 1.0
NE2 C:GLN71 3.2 19.8 1.0
O C:HOH388 3.2 35.3 1.0
N C:GLN71 3.3 15.4 1.0
N C:ALA70 3.4 16.2 1.0
C C:GLY68 3.4 15.4 1.0
CG C:GLN71 3.5 18.1 1.0
CA C:GLY68 3.5 15.9 1.0
N C:GLY69 3.5 16.0 1.0
CD C:GLN71 3.8 19.7 1.0
CB C:GLN71 3.8 16.3 1.0
CB C:ALA70 3.9 18.4 1.0
O C:GLY68 4.0 15.4 1.0
CA C:ALA70 4.0 17.1 1.0
C C:ALA70 4.1 16.1 1.0
CA C:GLN71 4.2 14.8 1.0
N C:GLY68 4.2 15.9 1.0
C C:GLY69 4.2 16.3 1.0
O C:HOH394 4.3 31.8 1.0
CA C:GLY69 4.4 16.6 1.0
O C:HOH433 4.6 36.3 1.0
C C:ILE67 4.8 15.6 1.0
O C:ILE67 4.9 17.5 1.0

Chlorine binding site 8 out of 8 in 7edq

Go back to Chlorine Binding Sites List in 7edq
Chlorine binding site 8 out of 8 in the Mif Complex to COMPOUND7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Mif Complex to COMPOUND7 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:20.3
occ:1.00
 O B:HOH335 3.1 16.3 1.0
N C:ASN102 3.1 15.1 1.0
ND2 C:ASN105 3.2 16.0 1.0
O C:HOH436 3.3 41.0 1.0
CB C:ASN102 3.8 18.3 1.0
CG C:ASN102 3.8 22.6 1.0
CA C:MET101 3.8 14.4 1.0
C C:MET101 4.0 14.4 1.0
CB C:ASN105 4.0 15.3 1.0
O C:HOH392 4.0 26.6 1.0
O B:HOH438 4.0 22.1 1.0
CE C:MET101 4.0 17.8 1.0
CA C:ASN102 4.1 15.7 1.0
ND2 C:ASN102 4.1 24.6 1.0
CG C:ASN105 4.1 16.3 1.0
OD1 C:ASN102 4.1 24.9 1.0
O C:ASP100 4.2 15.5 1.0
SD C:MET101 4.3 17.8 1.0
CB C:MET101 4.5 14.5 1.0
O C:HOH306 4.6 25.4 1.0
O C:HOH315 4.6 35.0 1.0
O C:ASN102 4.6 15.3 1.0
O B:HOH361 4.7 19.1 1.0
O B:HOH437 4.8 31.1 1.0
N C:MET101 4.9 13.7 1.0
C C:ASN102 4.9 15.7 1.0
C C:ASP100 4.9 14.5 1.0
O B:TYR98 5.0 13.8 1.0

Reference:

L.Yang, C.Yang, L.Wang, Z.Yang, D.Guo, C.Fan. Repurposing Old Drugs As Novel Inhibitors of Human Mif From Structural and Functional Analysis. Bioorg.Med.Chem.Lett. V. 55 28445 2022.
ISSN: ESSN 1464-3405
PubMed: 34758374
DOI: 10.1016/J.BMCL.2021.128445
Page generated: Sun Jul 13 00:22:08 2025

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