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Chlorine in PDB 7ezf: Indole-2-Carboxylic Acid Derivatives As Allosteric Inhibitors of Fructose-1,6-Bisphosphatase

Enzymatic activity of Indole-2-Carboxylic Acid Derivatives As Allosteric Inhibitors of Fructose-1,6-Bisphosphatase

All present enzymatic activity of Indole-2-Carboxylic Acid Derivatives As Allosteric Inhibitors of Fructose-1,6-Bisphosphatase:
3.1.3.11;

Protein crystallography data

The structure of Indole-2-Carboxylic Acid Derivatives As Allosteric Inhibitors of Fructose-1,6-Bisphosphatase, PDB code: 7ezf was solved by X.Y.Wang, J.Zhou, B.L.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.67 / 2.76
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 67.076, 143.329, 73.491, 90, 108.14, 90
R / Rfree (%) 19.2 / 23.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Indole-2-Carboxylic Acid Derivatives As Allosteric Inhibitors of Fructose-1,6-Bisphosphatase (pdb code 7ezf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Indole-2-Carboxylic Acid Derivatives As Allosteric Inhibitors of Fructose-1,6-Bisphosphatase, PDB code: 7ezf:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7ezf

Go back to Chlorine Binding Sites List in 7ezf
Chlorine binding site 1 out of 4 in the Indole-2-Carboxylic Acid Derivatives As Allosteric Inhibitors of Fructose-1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Indole-2-Carboxylic Acid Derivatives As Allosteric Inhibitors of Fructose-1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:47.6
occ:1.00
 CL1 A:0KI401 0.0 47.6 1.0
C3 A:0KI401 1.8 42.3 1.0
C4 A:0KI401 2.7 42.2 1.0
C2 A:0KI401 2.8 42.0 1.0
O A:VAL17 3.2 46.7 1.0
N1 A:0KI401 3.2 42.9 1.0
OG1 A:THR31 3.4 46.2 1.0
CG1 A:VAL17 3.6 38.7 1.0
N A:GLY21 4.0 51.4 1.0
CA A:VAL17 4.0 36.8 1.0
C A:VAL17 4.0 41.1 1.0
C5 A:0KI401 4.0 44.8 1.0
C1 A:0KI401 4.0 45.0 1.0
CD1 A:LEU34 4.1 43.4 1.0
CB A:GLU20 4.1 49.7 1.0
CA A:GLY21 4.3 53.5 1.0
CB A:VAL17 4.3 35.1 1.0
CE A:MET177 4.4 45.5 1.0
C A:GLU20 4.4 51.2 1.0
C7 A:0KI401 4.5 46.2 1.0
CA A:THR31 4.5 44.4 1.0
C6 A:0KI401 4.5 45.7 1.0
SD A:MET177 4.6 45.1 1.0
CB A:THR31 4.6 44.2 1.0
CG2 A:VAL17 4.7 35.2 1.0
N A:THR31 4.7 44.0 1.0
CG A:LEU30 4.7 43.7 1.0
CD2 A:LEU30 4.8 43.6 1.0
CA A:GLU20 4.9 51.1 1.0
C A:LEU30 4.9 44.7 1.0
O A:LEU30 4.9 44.5 1.0
C8 A:0KI401 5.0 46.3 1.0

Chlorine binding site 2 out of 4 in 7ezf

Go back to Chlorine Binding Sites List in 7ezf
Chlorine binding site 2 out of 4 in the Indole-2-Carboxylic Acid Derivatives As Allosteric Inhibitors of Fructose-1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Indole-2-Carboxylic Acid Derivatives As Allosteric Inhibitors of Fructose-1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:38.2
occ:1.00
 CL1 B:0KI401 0.0 38.2 1.0
C3 B:0KI401 1.8 44.2 1.0
C2 B:0KI401 2.8 46.1 1.0
C4 B:0KI401 2.8 45.8 1.0
O B:VAL17 3.0 43.5 1.0
N1 B:0KI401 3.2 47.4 1.0
CA B:VAL17 3.5 38.2 1.0
OG1 B:THR31 3.7 34.0 1.0
C B:VAL17 3.7 42.7 1.0
CE B:MET177 3.7 46.0 1.0
N B:GLY21 3.9 41.4 1.0
CB B:VAL17 3.9 38.6 1.0
CB B:GLU20 3.9 46.0 1.0
C1 B:0KI401 4.1 47.6 1.0
C5 B:0KI401 4.1 46.5 1.0
CD1 B:LEU34 4.2 32.1 1.0
C B:GLU20 4.3 42.6 1.0
CG1 B:VAL17 4.3 40.0 1.0
CA B:GLY21 4.4 46.4 1.0
C7 B:0KI401 4.5 51.4 1.0
CA B:GLU20 4.6 43.5 1.0
C6 B:0KI401 4.6 45.2 1.0
SD B:MET177 4.6 51.2 1.0
CA B:THR31 4.7 35.2 1.0
N B:VAL17 4.8 36.4 1.0
CB B:THR31 4.8 34.8 1.0
N B:THR31 4.9 38.3 1.0
O B:PHE16 4.9 37.8 1.0
C8 B:0KI401 5.0 51.5 1.0

Chlorine binding site 3 out of 4 in 7ezf

Go back to Chlorine Binding Sites List in 7ezf
Chlorine binding site 3 out of 4 in the Indole-2-Carboxylic Acid Derivatives As Allosteric Inhibitors of Fructose-1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Indole-2-Carboxylic Acid Derivatives As Allosteric Inhibitors of Fructose-1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:41.1
occ:1.00
 CL1 C:0KI401 0.0 41.1 1.0
C3 C:0KI401 1.8 39.7 1.0
C4 C:0KI401 2.7 38.9 1.0
C2 C:0KI401 2.8 40.9 1.0
N1 C:0KI401 3.2 39.9 1.0
O C:VAL17 3.3 47.1 1.0
CG1 C:VAL17 3.3 48.5 1.0
CE C:MET177 3.6 38.6 1.0
CB C:GLU20 3.7 41.0 1.0
CA C:VAL17 3.8 39.2 1.0
OG1 C:THR31 4.0 31.2 1.0
C C:VAL17 4.0 41.4 1.0
C5 C:0KI401 4.0 40.0 1.0
SD C:MET177 4.0 39.2 1.0
C1 C:0KI401 4.0 42.4 1.0
N C:GLY21 4.1 43.2 1.0
CB C:VAL17 4.1 40.5 1.0
C7 C:0KI401 4.5 38.0 1.0
CD1 C:LEU34 4.5 35.7 1.0
C6 C:0KI401 4.5 42.1 1.0
C C:GLU20 4.5 43.2 1.0
CA C:GLU20 4.6 42.4 1.0
CG C:GLU20 4.7 44.2 1.0
CA C:GLY21 4.8 44.5 1.0
CD2 C:LEU30 4.8 37.1 1.0
CG2 C:VAL17 4.8 41.1 1.0
CG C:LEU30 4.9 36.0 1.0
C8 C:0KI401 4.9 40.0 1.0
CA C:THR31 5.0 33.8 1.0
O C:PHE16 5.0 39.8 1.0

Chlorine binding site 4 out of 4 in 7ezf

Go back to Chlorine Binding Sites List in 7ezf
Chlorine binding site 4 out of 4 in the Indole-2-Carboxylic Acid Derivatives As Allosteric Inhibitors of Fructose-1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Indole-2-Carboxylic Acid Derivatives As Allosteric Inhibitors of Fructose-1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:36.6
occ:1.00
 CL1 D:0KI401 0.0 36.6 1.0
C3 D:0KI401 1.8 36.6 1.0
C4 D:0KI401 2.7 35.8 1.0
C2 D:0KI401 2.8 37.3 1.0
N1 D:0KI401 3.1 36.7 1.0
O D:VAL17 3.2 35.2 1.0
OG1 D:THR31 3.6 29.4 1.0
CA D:VAL17 3.7 30.8 1.0
CG2 D:VAL17 3.8 29.8 1.0
CB D:GLU20 3.9 39.4 1.0
C D:VAL17 3.9 30.4 1.0
CE D:MET177 4.0 31.0 1.0
C5 D:0KI401 4.0 37.7 1.0
CD1 D:LEU34 4.0 25.6 1.0
C1 D:0KI401 4.1 38.8 1.0
CB D:VAL17 4.1 29.6 1.0
SD D:MET177 4.2 37.3 1.0
CG1 D:VAL17 4.2 31.3 1.0
N D:GLY21 4.3 37.3 1.0
C7 D:0KI401 4.4 38.0 1.0
CD2 D:LEU30 4.5 33.6 1.0
C6 D:0KI401 4.6 37.8 1.0
CA D:THR31 4.6 30.9 1.0
CG D:LEU30 4.6 34.1 1.0
C D:GLU20 4.6 38.2 1.0
CA D:GLY21 4.8 40.5 1.0
CB D:THR31 4.8 29.4 1.0
N D:THR31 4.8 32.5 1.0
CA D:GLU20 4.8 39.1 1.0
CG D:GLU20 4.9 41.2 1.0
C8 D:0KI401 4.9 38.2 1.0

Reference:

X.Wang, R.Zhao, W.Ji, J.Zhou, Q.Liu, L.Zhao, Z.Shen, S.Liu, B.Xu. Discovery of Novel Indole Derivatives As Fructose-1,6-Bisphosphatase Inhibitors and X-Ray Cocrystal Structures Analysis. Acs Med.Chem.Lett. V. 13 118 2022.
ISSN: ISSN 1948-5875
PubMed: 35059131
DOI: 10.1021/ACSMEDCHEMLETT.1C00613
Page generated: Mon Jul 29 20:38:32 2024

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