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Chlorine in PDB 2fhy: Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor

Enzymatic activity of Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor

All present enzymatic activity of Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor:
3.1.3.11;

Protein crystallography data

The structure of Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor, PDB code: 2fhy 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) 19.89 / 2.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.748, 109.126, 190.838, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 2fhy:

The structure of Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor (pdb code 2fhy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor, PDB code: 2fhy:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 2fhy

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Chlorine binding site 1 out of 12 in the Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor


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 Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:21.1
occ:1.00
 CL1 A:A37502 0.0 21.1 1.0
C15 A:A37502 1.7 21.1 1.0
C17 A:A37502 2.7 21.1 1.0
C14 A:A37502 2.7 21.1 1.0
CB A:MET18 3.3 64.1 1.0
SD A:MET18 3.6 72.8 1.0
C14 L:A37802 3.7 21.1 1.0
O A:MET18 3.8 98.1 1.0
CE A:MET18 3.8 69.9 1.0
O L:GLY28 3.9 50.7 1.0
CG A:MET18 3.9 70.1 1.0
CG2 L:THR31 4.0 54.1 1.0
C13 A:A37502 4.1 21.1 1.0
CA L:GLY28 4.1 45.5 1.0
C18 A:A37502 4.1 21.1 1.0
CD A:ARG22 4.1 0.1 1.0
CB L:THR31 4.1 57.1 1.0
C15 L:A37802 4.2 21.1 1.0
C13 L:A37802 4.2 21.1 1.0
CA A:MET18 4.3 0.9 1.0
C L:GLY28 4.4 45.7 1.0
C A:MET18 4.4 0.6 1.0
CG L:GLN32 4.5 75.7 1.0
CL1 L:A37802 4.6 21.1 1.0
C19 A:A37502 4.6 21.1 1.0
CB A:ARG22 4.6 0.3 1.0
N12 L:A37802 4.7 21.1 1.0
N L:GLN32 4.8 56.8 1.0
OG1 L:THR31 4.9 57.4 1.0
CG A:ARG22 4.9 0.7 1.0
C17 L:A37802 4.9 21.1 1.0
C19 L:A37802 5.0 21.1 1.0

Chlorine binding site 2 out of 12 in 2fhy

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Chlorine binding site 2 out of 12 in the Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor


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 Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:21.1
occ:1.00
 CL2 A:A37502 0.0 21.1 1.0
C3 A:A37502 1.7 21.1 1.0
C2 A:A37502 2.7 21.1 1.0
C4 A:A37502 2.8 21.1 1.0
CE A:MET177 3.4 76.5 1.0
CG1 A:VAL17 3.4 56.5 1.0
O A:VAL17 3.4 62.0 1.0
CD1 A:LEU34 3.8 45.0 1.0
SD A:MET177 3.8 76.4 1.0
C A:A37502 4.0 21.1 1.0
CG2 A:VAL17 4.1 54.5 1.0
CB A:VAL17 4.1 53.4 1.0
CA A:VAL17 4.1 53.4 1.0
C5 A:A37502 4.1 21.1 1.0
CD2 A:LEU30 4.1 45.7 1.0
CB A:GLU20 4.1 0.2 1.0
C A:VAL17 4.1 60.5 1.0
N A:GLY21 4.4 55.0 1.0
OG1 A:THR31 4.4 50.3 1.0
CG A:LEU30 4.5 59.4 1.0
C6 A:A37502 4.6 21.1 1.0
CA A:GLY21 4.8 59.2 1.0

Chlorine binding site 3 out of 12 in 2fhy

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Chlorine binding site 3 out of 12 in the Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor


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 Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:21.1
occ:1.00
 CL3 A:A37502 0.0 21.1 1.0
C6 A:A37502 1.8 21.1 1.0
C A:A37502 2.8 21.1 1.0
C5 A:A37502 2.8 21.1 1.0
O9 A:A37502 3.1 21.1 1.0
S A:A37502 3.3 21.1 1.0
N A:A37502 3.4 21.1 1.0
CB A:ALA24 3.5 47.7 1.0
CA A:GLY26 3.7 0.7 1.0
N A:GLY26 4.1 0.9 1.0
C4 A:A37502 4.1 21.1 1.0
C2 A:A37502 4.1 21.1 1.0
O A:GLY21 4.2 62.0 1.0
O A:ALA24 4.3 87.7 1.0
CA A:GLY21 4.3 59.2 1.0
C A:ALA24 4.6 90.4 1.0
C3 A:A37502 4.6 21.1 1.0
CA A:ALA24 4.6 85.7 1.0
C11 A:A37502 4.7 21.1 1.0
C A:GLY21 4.7 65.2 1.0
O A:A37502 4.7 21.1 1.0
C A:GLY26 4.8 0.2 1.0
O A:GLU20 4.9 87.8 1.0
N A:THR27 5.0 0.8 1.0

Chlorine binding site 4 out of 12 in 2fhy

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Chlorine binding site 4 out of 12 in the Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor


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 Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl602

b:21.1
occ:1.00
 CL1 D:A37602 0.0 21.1 1.0
C15 D:A37602 1.7 21.1 1.0
C17 D:A37602 2.7 21.1 1.0
C14 D:A37602 2.8 21.1 1.0
CB D:MET18 3.3 73.0 1.0
SD D:MET18 3.6 85.1 1.0
C14 H:A37702 3.7 21.1 1.0
O D:MET18 3.8 70.2 1.0
CE D:MET18 3.8 83.9 1.0
O H:GLY28 3.9 60.0 1.0
CG D:MET18 3.9 81.7 1.0
C18 D:A37602 4.1 21.1 1.0
CD D:ARG22 4.1 0.1 1.0
CA H:GLY28 4.1 54.1 1.0
C13 D:A37602 4.1 21.1 1.0
CG2 H:THR31 4.1 51.4 1.0
C15 H:A37702 4.1 21.1 1.0
C13 H:A37702 4.1 21.1 1.0
CB H:THR31 4.2 49.3 1.0
CA D:MET18 4.3 74.7 1.0
C H:GLY28 4.4 52.1 1.0
C D:MET18 4.5 72.0 1.0
CG H:GLN32 4.5 73.3 1.0
CL1 H:A37702 4.6 21.1 1.0
CB D:ARG22 4.6 0.9 1.0
C19 D:A37602 4.6 21.1 1.0
N12 H:A37702 4.6 21.1 1.0
N H:GLN32 4.8 57.1 1.0
CG D:ARG22 4.9 0.7 1.0
OG1 H:THR31 4.9 56.9 1.0
C17 H:A37702 4.9 21.1 1.0
C19 H:A37702 4.9 21.1 1.0
OE1 H:GLN32 5.0 81.7 1.0

Chlorine binding site 5 out of 12 in 2fhy

Go back to Chlorine Binding Sites List in 2fhy
Chlorine binding site 5 out of 12 in the Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor


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 Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl602

b:21.1
occ:1.00
 CL2 D:A37602 0.0 21.1 1.0
C3 D:A37602 1.7 21.1 1.0
C2 D:A37602 2.7 21.1 1.0
C4 D:A37602 2.8 21.1 1.0
CE D:MET177 3.4 71.1 1.0
CG1 D:VAL17 3.4 39.3 1.0
O D:VAL17 3.4 66.2 1.0
CD1 D:LEU34 3.8 52.1 1.0
SD D:MET177 3.9 64.7 1.0
CB D:VAL17 4.1 42.1 1.0
C D:A37602 4.1 21.1 1.0
CD2 D:LEU30 4.1 57.8 1.0
CG2 D:VAL17 4.1 47.2 1.0
CA D:VAL17 4.1 75.0 1.0
C5 D:A37602 4.1 21.1 1.0
C D:VAL17 4.1 75.4 1.0
CB D:GLU20 4.1 0.3 1.0
OG1 D:THR31 4.3 61.5 1.0
N D:GLY21 4.4 81.3 1.0
CG D:LEU30 4.5 75.2 1.0
C6 D:A37602 4.6 21.1 1.0
CA D:GLY21 4.9 77.0 1.0

Chlorine binding site 6 out of 12 in 2fhy

Go back to Chlorine Binding Sites List in 2fhy
Chlorine binding site 6 out of 12 in the Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor


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 Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl602

b:21.1
occ:1.00
 CL3 D:A37602 0.0 21.1 1.0
C6 D:A37602 1.7 21.1 1.0
C D:A37602 2.7 21.1 1.0
C5 D:A37602 2.8 21.1 1.0
O9 D:A37602 3.2 21.1 1.0
S D:A37602 3.3 21.1 1.0
CB D:ALA24 3.4 79.5 1.0
N D:A37602 3.5 21.1 1.0
CA D:GLY26 3.6 74.2 1.0
N D:GLY26 4.0 75.9 1.0
C2 D:A37602 4.1 21.1 1.0
C4 D:A37602 4.1 21.1 1.0
O D:ALA24 4.2 74.8 1.0
O D:GLY21 4.2 69.8 1.0
CA D:GLY21 4.3 77.0 1.0
C D:ALA24 4.5 72.3 1.0
CA D:ALA24 4.6 72.4 1.0
C3 D:A37602 4.6 21.1 1.0
C11 D:A37602 4.7 21.1 1.0
C D:GLY21 4.7 76.4 1.0
O D:A37602 4.8 21.1 1.0
C D:GLY26 4.8 68.1 1.0
O D:GLU20 4.9 85.3 1.0

Chlorine binding site 7 out of 12 in 2fhy

Go back to Chlorine Binding Sites List in 2fhy
Chlorine binding site 7 out of 12 in the Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor


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 Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl702

b:21.1
occ:1.00
 CL1 H:A37702 0.0 21.1 1.0
C15 H:A37702 1.7 21.1 1.0
C17 H:A37702 2.7 21.1 1.0
C14 H:A37702 2.8 21.1 1.0
CB H:MET18 3.4 60.2 1.0
SD H:MET18 3.6 77.9 1.0
C14 D:A37602 3.7 21.1 1.0
CE H:MET18 3.8 72.9 1.0
O D:GLY28 3.8 33.6 1.0
O H:MET18 3.9 76.2 1.0
CG2 D:THR31 4.0 48.8 1.0
CA D:GLY28 4.0 35.6 1.0
CG H:MET18 4.0 69.6 1.0
C18 H:A37702 4.0 21.1 1.0
CB D:THR31 4.1 53.8 1.0
C13 H:A37702 4.1 21.1 1.0
CD H:ARG22 4.1 0.5 1.0
C15 D:A37602 4.1 21.1 1.0
C13 D:A37602 4.1 21.1 1.0
C D:GLY28 4.4 33.8 1.0
CA H:MET18 4.4 78.0 1.0
C H:MET18 4.5 84.3 1.0
CL1 D:A37602 4.6 21.1 1.0
C19 H:A37702 4.6 21.1 1.0
CG D:GLN32 4.6 94.7 1.0
N12 D:A37602 4.6 21.1 1.0
CB H:ARG22 4.7 94.0 1.0
N D:GLN32 4.8 56.7 1.0
OG1 D:THR31 4.8 61.5 1.0
C17 D:A37602 4.9 21.1 1.0
C19 D:A37602 4.9 21.1 1.0
CG H:ARG22 4.9 99.5 1.0

Chlorine binding site 8 out of 12 in 2fhy

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Chlorine binding site 8 out of 12 in the Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor


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 Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl702

b:21.1
occ:1.00
 CL2 H:A37702 0.0 21.1 1.0
C3 H:A37702 1.7 21.1 1.0
C2 H:A37702 2.7 21.1 1.0
C4 H:A37702 2.7 21.1 1.0
CE H:MET177 3.3 77.9 1.0
CG1 H:VAL17 3.4 39.2 1.0
O H:VAL17 3.5 73.2 1.0
CD1 H:LEU34 3.7 43.5 1.0
SD H:MET177 3.8 81.7 1.0
CD2 H:LEU30 4.0 79.5 1.0
C H:A37702 4.1 21.1 1.0
C5 H:A37702 4.1 21.1 1.0
CB H:VAL17 4.1 41.3 1.0
CG2 H:VAL17 4.1 41.1 1.0
CA H:VAL17 4.2 73.3 1.0
CB H:GLU20 4.2 87.3 1.0
C H:VAL17 4.2 72.7 1.0
CG H:LEU30 4.4 94.5 1.0
OG1 H:THR31 4.4 56.9 1.0
N H:GLY21 4.5 65.8 1.0
C6 H:A37702 4.6 21.1 1.0
CA H:GLY21 4.9 72.0 1.0
CG H:LEU34 5.0 38.7 1.0

Chlorine binding site 9 out of 12 in 2fhy

Go back to Chlorine Binding Sites List in 2fhy
Chlorine binding site 9 out of 12 in the Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl702

b:21.1
occ:1.00
 CL3 H:A37702 0.0 21.1 1.0
C6 H:A37702 1.7 21.1 1.0
C H:A37702 2.7 21.1 1.0
C5 H:A37702 2.8 21.1 1.0
O9 H:A37702 3.2 21.1 1.0
S H:A37702 3.3 21.1 1.0
CB H:ALA24 3.4 97.9 1.0
N H:A37702 3.5 21.1 1.0
CA H:GLY26 3.6 94.3 1.0
N H:GLY26 4.0 98.2 1.0
C2 H:A37702 4.1 21.1 1.0
C4 H:A37702 4.1 21.1 1.0
O H:GLY21 4.1 78.4 1.0
O H:ALA24 4.2 90.1 1.0
CA H:GLY21 4.2 72.0 1.0
C H:ALA24 4.5 88.6 1.0
CA H:ALA24 4.5 91.2 1.0
C3 H:A37702 4.6 21.1 1.0
C H:GLY21 4.7 80.7 1.0
C11 H:A37702 4.7 21.1 1.0
C H:GLY26 4.8 94.7 1.0
O H:A37702 4.8 21.1 1.0
O H:GLU20 4.8 67.5 1.0
N H:THR27 5.0 96.9 1.0

Chlorine binding site 10 out of 12 in 2fhy

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Chlorine binding site 10 out of 12 in the Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Structure of Human Liver Fpbase Complexed with A Novel Benzoxazole As Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Cl802

b:21.1
occ:1.00
 CL1 L:A37802 0.0 21.1 1.0
C15 L:A37802 1.7 21.1 1.0
C17 L:A37802 2.7 21.1 1.0
C14 L:A37802 2.8 21.1 1.0
CB L:MET18 3.4 78.2 1.0
SD L:MET18 3.6 86.8 1.0
C14 A:A37502 3.7 21.1 1.0
O L:MET18 3.8 74.8 1.0
O A:GLY28 3.8 72.0 1.0
CE L:MET18 3.9 84.9 1.0
CG L:MET18 4.0 86.1 1.0
CG2 A:THR31 4.0 45.4 1.0
CA A:GLY28 4.0 76.0 1.0
C18 L:A37802 4.1 21.1 1.0
CD L:ARG22 4.1 0.4 1.0
C13 L:A37802 4.1 21.1 1.0
CB A:THR31 4.1 50.1 1.0
C15 A:A37502 4.2 21.1 1.0
C13 A:A37502 4.2 21.1 1.0
CA L:MET18 4.4 66.7 1.0
C A:GLY28 4.4 73.2 1.0
C L:MET18 4.5 71.4 1.0
CG A:GLN32 4.6 79.2 1.0
CL1 A:A37502 4.6 21.1 1.0
C19 L:A37802 4.6 21.1 1.0
CB L:ARG22 4.6 0.0 1.0
N12 A:A37502 4.7 21.1 1.0
OG1 A:THR31 4.8 50.3 1.0
N A:GLN32 4.8 48.6 1.0
CG L:ARG22 4.9 0.3 1.0
C17 A:A37502 4.9 21.1 1.0
C19 A:A37502 5.0 21.1 1.0

Reference:

T.W.Von Geldern, C.Lai, R.J.Gum, M.Daly, C.Sun, E.H.Fry, C.Abad-Zapatero. Benzoxazole Benzenesulfonamides Are Novel Allosteric Inhibitors of Fructose-1,6-Bisphosphatase with A Distinct Binding Mode. Bioorg.Med.Chem.Lett. V. 16 1811 2006.
ISSN: ISSN 0960-894X
PubMed: 16442285
DOI: 10.1016/J.BMCL.2006.01.015
Page generated: Sat Jul 20 07:04:38 2024

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