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Chlorine in PDB 2fie: Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors

Enzymatic activity of Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors

All present enzymatic activity of Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors:
3.1.3.11;

Protein crystallography data

The structure of Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors, PDB code: 2fie was solved by C.Abad-Zapatero, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.95 / 2.81
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.369, 83.327, 277.556, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors (pdb code 2fie). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors, PDB code: 2fie:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 2fie

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Chlorine binding site 1 out of 8 in the Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:21.5
occ:1.00
 CL2 A:A74701 0.0 21.5 1.0
C2 A:A74701 1.7 21.5 1.0
C1 A:A74701 2.7 21.5 1.0
C3 A:A74701 2.7 21.5 1.0
CE A:MET177 3.6 46.6 1.0
CG1 A:VAL17 3.7 31.3 1.0
O A:VAL17 3.7 39.2 1.0
CD1 A:LEU34 3.7 19.3 1.0
CB A:GLU20 3.8 74.5 1.0
C A:A74701 4.1 21.5 1.0
CD2 A:LEU30 4.1 14.3 1.0
C4 A:A74701 4.1 21.5 1.0
N A:GLY21 4.1 39.2 1.0
SD A:MET177 4.3 47.6 1.0
CG A:LEU30 4.3 27.2 1.0
CA A:VAL17 4.4 27.7 1.0
OG1 A:THR31 4.4 32.8 1.0
C A:VAL17 4.4 36.2 1.0
CB A:VAL17 4.5 29.9 1.0
CA A:GLY21 4.5 41.9 1.0
C A:GLU20 4.6 47.8 1.0
C5 A:A74701 4.6 21.5 1.0
CG2 A:VAL17 4.7 27.3 1.0
CA A:GLU20 4.8 46.3 1.0
CG A:GLU20 4.8 80.1 1.0
CA A:THR31 5.0 31.4 1.0

Chlorine binding site 2 out of 8 in 2fie

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Chlorine binding site 2 out of 8 in the Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:21.5
occ:1.00
 CL1 A:A74701 0.0 21.5 1.0
C5 A:A74701 1.7 21.5 1.0
C A:A74701 2.7 21.5 1.0
C4 A:A74701 2.8 21.5 1.0
O2 A:A74701 3.2 21.5 1.0
S A:A74701 3.4 21.5 1.0
CB A:ALA24 3.5 8.8 1.0
N A:A74701 3.6 21.5 1.0
CA A:GLY26 3.6 44.4 1.0
N A:GLY26 3.7 49.6 1.0
O A:HOH554 4.0 52.9 1.0
C1 A:A74701 4.1 21.5 1.0
C3 A:A74701 4.1 21.5 1.0
C2 A:A74701 4.6 21.5 1.0
C A:ALA24 4.6 35.6 1.0
CA A:ALA24 4.7 31.6 1.0
C6 A:A74701 4.7 21.5 1.0
C A:ARG25 4.8 27.4 1.0
O1 A:A74701 4.8 21.5 1.0
O A:ALA24 4.9 32.7 1.0
N A:ARG25 4.9 22.9 1.0
C A:GLY26 4.9 44.5 1.0

Chlorine binding site 3 out of 8 in 2fie

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Chlorine binding site 3 out of 8 in the Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl801

b:21.5
occ:1.00
 CL2 D:A74801 0.0 21.5 1.0
C2 D:A74801 1.7 21.5 1.0
C1 D:A74801 2.7 21.5 1.0
C3 D:A74801 2.8 21.5 1.0
CG1 D:VAL17 3.4 20.0 1.0
O D:VAL17 3.5 21.8 1.0
CE D:MET177 3.7 40.7 1.0
CB D:GLU20 3.8 57.3 1.0
C D:A74801 4.0 21.5 1.0
CD1 D:LEU34 4.1 11.9 1.0
C4 D:A74801 4.1 21.5 1.0
N D:GLY21 4.3 44.0 1.0
C D:VAL17 4.3 30.0 1.0
CA D:VAL17 4.3 31.2 1.0
CB D:VAL17 4.4 22.1 1.0
OG1 D:THR31 4.4 39.7 1.0
CD2 D:LEU30 4.4 18.8 1.0
SD D:MET177 4.5 35.4 1.0
C5 D:A74801 4.6 21.5 1.0
CG D:LEU30 4.6 35.2 1.0
C D:GLU20 4.7 57.3 1.0
CG D:GLU20 4.7 62.9 1.0
CA D:GLY21 4.8 42.8 1.0
CA D:GLU20 4.8 58.3 1.0
CA D:THR31 4.9 31.2 1.0
CG2 D:VAL17 4.9 26.2 1.0

Chlorine binding site 4 out of 8 in 2fie

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Chlorine binding site 4 out of 8 in the Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl801

b:21.5
occ:1.00
 CL1 D:A74801 0.0 21.5 1.0
C5 D:A74801 1.8 21.5 1.0
C D:A74801 2.7 21.5 1.0
C4 D:A74801 2.8 21.5 1.0
CB D:ALA24 3.1 36.8 1.0
O2 D:A74801 3.1 21.5 1.0
S D:A74801 3.3 21.5 1.0
N D:A74801 3.4 21.5 1.0
CA D:GLY26 3.9 47.7 1.0
N D:GLY26 4.0 48.1 1.0
C1 D:A74801 4.1 21.5 1.0
C3 D:A74801 4.1 21.5 1.0
C D:ALA24 4.3 52.0 1.0
O D:ALA24 4.3 55.7 1.0
CA D:ALA24 4.3 52.7 1.0
C2 D:A74801 4.6 21.5 1.0
C6 D:A74801 4.6 21.5 1.0
O1 D:A74801 4.7 21.5 1.0
C D:ARG25 4.8 58.7 1.0
N D:ARG25 4.9 57.7 1.0
O D:GLY21 4.9 37.0 1.0

Chlorine binding site 5 out of 8 in 2fie

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Chlorine binding site 5 out of 8 in the Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl901

b:21.5
occ:1.00
 CL2 H:A74901 0.0 21.5 1.0
C2 H:A74901 1.7 21.5 1.0
C1 H:A74901 2.7 21.5 1.0
C3 H:A74901 2.7 21.5 1.0
CG1 H:VAL17 3.6 25.3 1.0
O H:VAL17 3.7 11.6 1.0
CE H:MET177 3.9 42.9 1.0
CB H:GLU20 4.0 67.9 1.0
C H:A74901 4.0 21.5 1.0
SD H:MET177 4.1 47.6 1.0
C4 H:A74901 4.1 21.5 1.0
CD1 H:LEU34 4.1 12.2 1.0
OG1 H:THR31 4.2 38.3 1.0
CA H:VAL17 4.3 12.8 1.0
C H:VAL17 4.3 12.8 1.0
CD2 H:LEU30 4.4 4.8 1.0
N H:GLY21 4.4 26.3 1.0
CB H:VAL17 4.4 26.1 1.0
C5 H:A74901 4.6 21.5 1.0
CG2 H:VAL17 4.6 26.8 1.0
CG H:LEU30 4.7 20.2 1.0
C H:GLU20 4.7 37.1 1.0
CA H:GLY21 4.8 33.6 1.0
CA H:THR31 4.9 31.4 1.0
CA H:GLU20 5.0 43.5 1.0
N H:THR31 5.0 33.2 1.0

Chlorine binding site 6 out of 8 in 2fie

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Chlorine binding site 6 out of 8 in the Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl901

b:21.5
occ:1.00
 CL1 H:A74901 0.0 21.5 1.0
C5 H:A74901 1.8 21.5 1.0
C H:A74901 2.7 21.5 1.0
C4 H:A74901 2.8 21.5 1.0
CB H:ALA24 3.2 0.6 1.0
O2 H:A74901 3.3 21.5 1.0
S H:A74901 3.4 21.5 1.0
N H:A74901 3.7 21.5 1.0
CA H:GLY26 4.0 56.6 1.0
C1 H:A74901 4.1 21.5 1.0
C3 H:A74901 4.1 21.5 1.0
N H:GLY26 4.1 59.7 1.0
O H:ALA24 4.3 35.3 1.0
CA H:ALA24 4.4 35.8 1.0
C H:ALA24 4.4 33.8 1.0
C2 H:A74901 4.6 21.5 1.0
O1 H:A74901 4.8 21.5 1.0
C6 H:A74901 4.9 21.5 1.0

Chlorine binding site 7 out of 8 in 2fie

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Chlorine binding site 7 out of 8 in the Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Cl1001

b:21.5
occ:1.00
 CL2 L:A741001 0.0 21.5 1.0
C2 L:A741001 1.7 21.5 1.0
C3 L:A741001 2.7 21.5 1.0
C1 L:A741001 2.7 21.5 1.0
CE L:MET177 3.5 31.7 1.0
CG1 L:VAL17 3.5 37.9 1.0
O L:VAL17 3.6 50.1 1.0
CD1 L:LEU34 3.9 17.4 1.0
CB L:GLU20 4.0 32.9 1.0
C4 L:A741001 4.0 21.5 1.0
C L:A741001 4.0 21.5 1.0
CA L:VAL17 4.1 51.7 1.0
CD2 L:LEU30 4.1 35.6 1.0
CB L:VAL17 4.1 43.8 1.0
CG2 L:VAL17 4.1 36.4 1.0
SD L:MET177 4.2 33.5 1.0
C L:VAL17 4.3 50.1 1.0
OG1 L:THR31 4.3 27.2 1.0
N L:GLY21 4.5 31.8 1.0
CG L:LEU30 4.5 49.2 1.0
C5 L:A741001 4.6 21.5 1.0
C L:GLU20 4.9 42.6 1.0
CA L:GLY21 4.9 38.5 1.0
CG L:GLU20 4.9 39.0 1.0
CA L:THR31 5.0 23.2 1.0

Chlorine binding site 8 out of 8 in 2fie

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Chlorine binding site 8 out of 8 in the Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure of Human Liver Fbpase Complexed with Potent Benzoxazole Allosteric Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Cl1001

b:21.5
occ:1.00
 CL1 L:A741001 0.0 21.5 1.0
C5 L:A741001 1.7 21.5 1.0
C L:A741001 2.7 21.5 1.0
C4 L:A741001 2.8 21.5 1.0
CB L:ALA24 3.1 20.9 1.0
O2 L:A741001 3.2 21.5 1.0
S L:A741001 3.3 21.5 1.0
N L:A741001 3.4 21.5 1.0
CA L:GLY26 3.7 27.7 1.0
N L:GLY26 3.8 27.3 1.0
C1 L:A741001 4.0 21.5 1.0
C3 L:A741001 4.1 21.5 1.0
C L:ALA24 4.2 47.9 1.0
O L:ALA24 4.2 52.0 1.0
CA L:ALA24 4.2 47.9 1.0
C6 L:A741001 4.5 21.5 1.0
O L:GLY21 4.6 41.7 1.0
C2 L:A741001 4.6 21.5 1.0
O1 L:A741001 4.7 21.5 1.0
N L:ARG25 4.8 34.7 1.0
C L:ARG25 4.8 43.3 1.0
CA L:GLY21 5.0 38.5 1.0
N L:ALA24 5.0 48.2 1.0
C L:GLY26 5.0 29.1 1.0

Reference:

C.Lai, R.J.Gum, M.Daly, E.H.Fry, C.Hutchins, C.Abad-Zapatero, T.W.Von Geldern. Benzoxazole Benzenesulfonamides As Allosteric Inhibitors of Fructose-1,6-Bisphosphatase. Bioorg.Med.Chem.Lett. V. 16 1807 2006.
ISSN: ISSN 0960-894X
PubMed: 16446092
DOI: 10.1016/J.BMCL.2006.01.014
Page generated: Sat Jul 20 07:04:38 2024

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