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Fluorine in PDB 2fzb: Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution.

Enzymatic activity of Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution.

All present enzymatic activity of Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution.:
1.1.1.21;

Protein crystallography data

The structure of Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution., PDB code: 2fzb was solved by H.Steuber, M.Zentgraf, C.Gerlach, C.A.Sotriffer, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 49.200, 68.100, 46.730, 90.00, 92.84, 90.00
R / Rfree (%) 16.2 / 20.9

Fluorine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution. (pdb code 2fzb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution., PDB code: 2fzb:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 2fzb

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Fluorine binding site 1 out of 12 in the Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F600

b:19.4
occ:1.00
 F1 A:TOL600 0.0 19.4 1.0
C1 A:TOL600 1.4 18.2 1.0
F2 A:TOL600 2.2 23.1 1.0
F3 A:TOL600 2.3 20.3 1.0
C2 A:TOL600 2.4 13.5 1.0
OG A:SER302 2.6 31.5 0.5
C11 A:TOL600 2.9 18.4 1.0
C12 A:TOL600 2.9 16.6 1.0
C9 A:TOL700 3.3 29.2 1.0
C14 A:TOL700 3.4 31.0 1.0
C3 A:TOL600 3.5 18.0 1.0
CD1 A:LEU300 3.7 29.1 1.0
CB A:SER302 3.7 18.5 0.5
O3 A:TOL700 3.8 20.8 1.0
O1 A:TOL600 3.8 15.5 1.0
OG A:SER302 3.9 15.7 0.5
CB A:SER302 3.9 24.6 0.5
C10 A:TOL700 3.9 28.8 1.0
N1 A:TOL700 4.1 30.1 1.0
C8 A:TOL700 4.1 28.2 1.0
C10 A:TOL600 4.2 19.9 1.0
C13 A:TOL700 4.2 27.9 1.0
C7 A:TOL600 4.3 15.5 1.0
CG A:LEU300 4.4 23.9 1.0
CB A:LEU300 4.6 19.0 1.0
C5 A:TOL600 4.7 17.0 1.0
C16 A:TOL700 4.7 29.9 1.0
CG1 A:VAL130 4.8 17.5 1.0
CA A:SER302 4.9 20.7 1.0
CA A:LEU300 4.9 20.1 1.0
C6 A:TOL600 5.0 13.4 1.0

Fluorine binding site 2 out of 12 in 2fzb

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Fluorine binding site 2 out of 12 in the Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F600

b:23.1
occ:1.00
 F2 A:TOL600 0.0 23.1 1.0
C1 A:TOL600 1.4 18.2 1.0
F3 A:TOL600 2.2 20.3 1.0
F1 A:TOL600 2.2 19.4 1.0
C2 A:TOL600 2.4 13.5 1.0
O1 A:TOL600 2.4 15.5 1.0
C3 A:TOL600 2.8 18.0 1.0
CG1 A:VAL130 3.3 17.5 1.0
OG A:SER302 3.4 31.5 0.5
CZ A:PHE115 3.5 19.3 1.0
C12 A:TOL600 3.7 16.6 1.0
C4 A:TOL600 3.7 15.1 1.0
CB A:CYS303 3.9 22.6 1.0
CE2 A:PHE115 4.0 20.0 1.0
C5 A:TOL600 4.2 17.0 1.0
C11 A:TOL600 4.3 18.4 1.0
CB A:SER302 4.3 18.5 0.5
SG A:CYS303 4.3 26.3 1.0
CB A:SER302 4.5 24.6 0.5
CE1 A:PHE115 4.6 16.6 1.0
N A:CYS303 4.6 19.1 1.0
CA A:CYS303 4.7 17.2 1.0
CB A:VAL130 4.7 17.2 1.0
CB A:LEU300 4.7 19.0 1.0
C A:SER302 4.7 19.6 1.0
C7 A:TOL600 4.8 15.5 1.0
CD1 A:LEU300 4.8 29.1 1.0
CG A:LEU300 4.9 23.9 1.0

Fluorine binding site 3 out of 12 in 2fzb

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Fluorine binding site 3 out of 12 in the Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F600

b:20.3
occ:1.00
 F3 A:TOL600 0.0 20.3 1.0
C1 A:TOL600 1.3 18.2 1.0
F2 A:TOL600 2.2 23.1 1.0
F1 A:TOL600 2.3 19.4 1.0
C2 A:TOL600 2.4 13.5 1.0
C12 A:TOL600 3.0 16.6 1.0
C11 A:TOL600 3.0 18.4 1.0
C3 A:TOL600 3.5 18.0 1.0
CD1 A:PHE122 3.5 21.5 1.0
CB A:PHE122 3.7 20.5 1.0
C10 A:TOL700 3.7 28.8 1.0
O1 A:TOL600 3.8 15.5 1.0
C9 A:TOL700 4.0 29.2 1.0
CG A:PHE122 4.0 14.9 1.0
CE2 A:PHE115 4.0 20.0 1.0
OG A:SER302 4.1 31.5 0.5
CG1 A:VAL130 4.1 17.5 1.0
CZ A:PHE115 4.2 19.3 1.0
C7 A:TOL600 4.3 15.5 1.0
C10 A:TOL600 4.3 19.9 1.0
CA A:PHE122 4.3 15.3 1.0
CE1 A:PHE122 4.5 22.3 1.0
C5 A:TOL600 4.7 17.0 1.0
CD2 A:LEU124 4.7 22.0 1.0
C11 A:TOL700 4.7 29.6 1.0
CB A:SER302 5.0 18.5 0.5
C A:PHE122 5.0 19.6 1.0
C6 A:TOL600 5.0 13.4 1.0

Fluorine binding site 4 out of 12 in 2fzb

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Fluorine binding site 4 out of 12 in the Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F700

b:39.7
occ:1.00
 F1 A:TOL700 0.0 39.7 1.0
C1 A:TOL700 1.3 33.8 1.0
F3 A:TOL700 2.2 39.4 1.0
F2 A:TOL700 2.2 34.9 1.0
C2 A:TOL700 2.4 30.9 1.0
C11 A:TOL700 2.8 29.6 1.0
C12 A:TOL700 2.9 25.1 1.0
F2 A:TOL900 3.2 48.7 1.0
CD2 A:PHE122 3.2 18.6 1.0
CE2 A:PHE122 3.2 20.7 1.0
F2 A:TOL800 3.4 25.5 1.0
C3 A:TOL700 3.5 40.6 1.0
O1 A:TOL700 3.9 27.5 1.0
CG A:PHE122 4.0 14.9 1.0
CZ A:PHE122 4.1 17.3 1.0
C10 A:TOL700 4.1 28.8 1.0
F3 A:TOL800 4.2 27.5 1.0
C10 A:TOL600 4.2 19.9 1.0
C7 A:TOL700 4.3 26.1 1.0
C1 A:TOL900 4.3 40.2 1.0
F3 A:TOL900 4.3 44.6 1.0
C1 A:TOL800 4.4 30.2 1.0
O1 A:TOL800 4.7 29.0 1.0
C5 A:TOL700 4.7 33.0 1.0
O1 A:TOL900 4.7 32.1 1.0
CD1 A:PHE122 4.7 21.5 1.0
CB A:PHE122 4.7 20.5 1.0
CE1 A:PHE122 4.8 22.3 1.0
C9 A:TOL600 4.9 16.3 1.0
C11 A:TOL600 5.0 18.4 1.0
C6 A:TOL700 5.0 31.4 1.0

Fluorine binding site 5 out of 12 in 2fzb

Go back to Fluorine Binding Sites List in 2fzb
Fluorine binding site 5 out of 12 in the Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F700

b:34.9
occ:1.00
 F2 A:TOL700 0.0 34.9 1.0
C1 A:TOL700 1.3 33.8 1.0
F3 A:TOL700 2.2 39.4 1.0
F1 A:TOL700 2.2 39.7 1.0
C2 A:TOL700 2.4 30.9 1.0
O1 A:TOL700 2.5 27.5 1.0
F2 A:TOL900 2.6 48.7 1.0
C3 A:TOL700 2.8 40.6 1.0
O1 A:TOL900 3.3 32.1 1.0
C12 A:TOL700 3.7 25.1 1.0
C4 A:TOL700 3.8 33.0 1.0
C4 A:TOL900 3.9 36.4 1.0
C1 A:TOL900 3.9 40.2 1.0
F3 A:TOL800 4.1 27.5 1.0
C11 A:TOL700 4.1 29.6 1.0
C5 A:TOL700 4.2 33.0 1.0
F2 A:TOL800 4.3 25.5 1.0
C3 A:TOL900 4.4 34.8 1.0
F1 A:TOL900 4.5 35.3 1.0
F3 A:TOL900 4.6 44.6 1.0
C2 A:TOL900 4.7 27.5 1.0
C7 A:TOL700 4.8 26.1 1.0
C1 A:TOL800 4.8 30.2 1.0

Fluorine binding site 6 out of 12 in 2fzb

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Fluorine binding site 6 out of 12 in the Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F700

b:39.4
occ:1.00
 F3 A:TOL700 0.0 39.4 1.0
C1 A:TOL700 1.4 33.8 1.0
F2 A:TOL700 2.2 34.9 1.0
F1 A:TOL700 2.2 39.7 1.0
C2 A:TOL700 2.4 30.9 1.0
C11 A:TOL700 2.8 29.6 1.0
C12 A:TOL700 2.9 25.1 1.0
C3 A:TOL700 3.5 40.6 1.0
F2 A:TOL900 3.8 48.7 1.0
O1 A:TOL700 3.9 27.5 1.0
C10 A:TOL700 4.0 28.8 1.0
C7 A:TOL700 4.2 26.1 1.0
CD2 A:PHE122 4.4 18.6 1.0
C5 A:TOL700 4.7 33.0 1.0
C6 A:TOL700 4.9 31.4 1.0
C1 A:TOL900 5.0 40.2 1.0
CE2 A:PHE122 5.0 20.7 1.0

Fluorine binding site 7 out of 12 in 2fzb

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Fluorine binding site 7 out of 12 in the Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:23.9
occ:1.00
 F1 A:TOL800 0.0 23.9 1.0
C1 A:TOL800 1.3 30.2 1.0
F3 A:TOL800 2.1 27.5 1.0
F2 A:TOL800 2.2 25.5 1.0
C2 A:TOL800 2.5 25.1 1.0
C11 A:TOL800 2.9 23.2 1.0
C12 A:TOL800 3.1 27.8 1.0
NE1 A:TRP20 3.1 16.6 1.0
CZ2 A:TRP20 3.6 13.7 1.0
C9 A:TOL600 3.6 16.3 1.0
C3 A:TOL800 3.6 27.4 1.0
O A:HOH1622 3.7 29.8 1.0
CE2 A:TRP20 3.7 12.2 1.0
O1 A:TOL800 3.9 29.0 1.0
C10 A:TOL800 4.2 20.2 1.0
CD1 A:TRP20 4.4 18.5 1.0
C7 A:TOL800 4.4 25.3 1.0
CG A:PRO218 4.4 21.3 1.0
C10 A:TOL600 4.4 19.9 1.0
C13 A:TOL600 4.6 14.6 1.0
C8 A:TOL600 4.6 18.9 1.0
S1 A:TOL600 4.6 18.6 1.0
CD A:PRO218 4.7 18.9 1.0
C5 A:TOL800 4.8 21.4 1.0
CH2 A:TRP20 4.8 15.0 1.0
CZ3 A:TRP219 4.9 17.8 1.0
N1 A:TOL600 5.0 14.8 1.0

Fluorine binding site 8 out of 12 in 2fzb

Go back to Fluorine Binding Sites List in 2fzb
Fluorine binding site 8 out of 12 in the Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:25.5
occ:1.00
 F2 A:TOL800 0.0 25.5 1.0
C1 A:TOL800 1.4 30.2 1.0
F3 A:TOL800 2.2 27.5 1.0
F1 A:TOL800 2.2 23.9 1.0
C2 A:TOL800 2.4 25.1 1.0
O1 A:TOL800 2.4 29.0 1.0
C3 A:TOL800 2.8 27.4 1.0
F1 A:TOL700 3.4 39.7 1.0
CZ A:PHE122 3.5 17.3 1.0
C9 A:TOL600 3.5 16.3 1.0
CE2 A:PHE122 3.6 20.7 1.0
C12 A:TOL800 3.7 27.8 1.0
C4 A:TOL800 3.7 23.3 1.0
O A:HOH1622 3.8 29.8 1.0
C10 A:TOL600 3.9 19.9 1.0
C11 A:TOL800 4.2 23.2 1.0
C5 A:TOL800 4.2 21.4 1.0
C1 A:TOL700 4.3 33.8 1.0
F2 A:TOL700 4.3 34.9 1.0
F2 A:TOL900 4.3 48.7 1.0
CE1 A:PHE122 4.5 22.3 1.0
C2 A:TOL700 4.6 30.9 1.0
CD2 A:PHE122 4.6 18.6 1.0
O1 A:TOL900 4.6 32.1 1.0
C8 A:TOL600 4.7 18.9 1.0
F3 A:TOL900 4.7 44.6 1.0
S1 A:TOL600 4.8 18.6 1.0
C7 A:TOL800 4.8 25.3 1.0
NE1 A:TRP20 4.9 16.6 1.0
C4 A:TOL900 4.9 36.4 1.0
O1 A:TOL700 4.9 27.5 1.0
C1 A:TOL900 4.9 40.2 1.0
C3 A:TOL700 5.0 40.6 1.0

Fluorine binding site 9 out of 12 in 2fzb

Go back to Fluorine Binding Sites List in 2fzb
Fluorine binding site 9 out of 12 in the Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:27.5
occ:1.00
 F3 A:TOL800 0.0 27.5 1.0
C1 A:TOL800 1.4 30.2 1.0
F1 A:TOL800 2.1 23.9 1.0
F2 A:TOL800 2.2 25.5 1.0
C2 A:TOL800 2.3 25.1 1.0
C11 A:TOL800 2.7 23.2 1.0
C12 A:TOL800 2.8 27.8 1.0
C3 A:TOL800 3.4 27.4 1.0
C4 A:TOL900 3.6 36.4 1.0
O1 A:TOL700 3.7 27.5 1.0
O1 A:TOL800 3.8 29.0 1.0
C4 A:TOL700 3.8 33.0 1.0
O1 A:TOL900 4.0 32.1 1.0
C10 A:TOL800 4.0 20.2 1.0
CG A:PRO218 4.0 21.3 1.0
F2 A:TOL700 4.1 34.9 1.0
C7 A:TOL800 4.1 25.3 1.0
C3 A:TOL700 4.1 40.6 1.0
F1 A:TOL700 4.2 39.7 1.0
C2 A:TOL700 4.4 30.9 1.0
C1 A:TOL700 4.4 33.8 1.0
C5 A:TOL800 4.6 21.4 1.0
C3 A:TOL900 4.7 34.8 1.0
F2 A:TOL900 4.7 48.7 1.0
C9 A:TOL600 4.8 16.3 1.0
C5 A:TOL700 4.9 33.0 1.0
C6 A:TOL800 4.9 20.5 1.0
C9 A:TOL800 5.0 27.0 1.0
CB A:PRO218 5.0 21.4 1.0
CD A:PRO218 5.0 18.9 1.0

Fluorine binding site 10 out of 12 in 2fzb

Go back to Fluorine Binding Sites List in 2fzb
Fluorine binding site 10 out of 12 in the Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Human Aldose Reductase Complexed with Four Tolrestat Molecules at 1.5 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F900

b:35.3
occ:1.00
 F1 A:TOL900 0.0 35.3 1.0
C1 A:TOL900 1.4 40.2 1.0
F3 A:TOL900 2.2 44.6 1.0
F2 A:TOL900 2.2 48.7 1.0
C2 A:TOL900 2.4 27.5 1.0
C12 A:TOL900 3.0 32.6 1.0
C11 A:TOL900 3.1 31.5 1.0
C3 A:TOL900 3.4 34.8 1.0
O1 A:TOL900 3.7 32.1 1.0
C7 A:TOL900 4.3 30.5 1.0
C10 A:TOL900 4.4 26.2 1.0
F2 A:TOL700 4.5 34.9 1.0
O A:HOH1611 4.6 37.0 1.0
C5 A:TOL900 4.6 27.1 1.0
C6 A:TOL900 5.0 22.8 1.0

Reference:

H.Steuber, M.Zentgraf, C.Gerlach, C.A.Sotriffer, A.Heine, G.Klebe. Expect the Unexpected or Caveat For Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated Under Varying Soaking and Co-Crystallisation Conditions. J.Mol.Biol. V. 363 174 2006.
ISSN: ISSN 0022-2836
PubMed: 16952371
DOI: 10.1016/J.JMB.2006.08.011
Page generated: Wed Jul 31 14:25:14 2024

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