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Fluorine in PDB 3uua: Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af

Enzymatic activity of Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af

All present enzymatic activity of Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af:
2.3.1.48;

Protein crystallography data

The structure of Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af, PDB code: 3uua was solved by V.Delfosse, M.Grimaldi, W.Bourguet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.60 / 2.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 54.700, 81.950, 58.880, 90.00, 110.74, 90.00
R / Rfree (%) 19 / 23.1

Fluorine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af (pdb code 3uua). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af, PDB code: 3uua:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 3uua

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Fluorine binding site 1 out of 12 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:65.3
occ:1.00
 FAD A:0CZ1 0.0 65.3 1.0
CAU A:0CZ1 1.3 65.0 1.0
FAE A:0CZ1 2.2 65.8 1.0
FAC A:0CZ1 2.2 61.3 1.0
CAW A:0CZ1 2.3 59.6 1.0
FAG A:0CZ1 2.6 67.6 1.0
CAS A:0CZ1 2.8 52.0 1.0
CAV A:0CZ1 2.9 64.3 1.0
CAM A:0CZ1 3.3 52.5 1.0
FAH A:0CZ1 3.4 61.2 1.0
CAN A:0CZ1 3.5 45.8 1.0
CAT A:0CZ1 3.7 48.9 1.0
FAF A:0CZ1 4.1 66.2 1.0
CAO A:0CZ1 4.2 45.5 1.0
CE A:MET388 4.3 20.7 1.0
CAI A:0CZ1 4.4 50.6 1.0
CAJ A:0CZ1 4.5 45.9 1.0
SD A:MET421 4.7 0.1 1.0
CD1 A:LEU384 4.8 32.9 1.0
CAP A:0CZ1 4.8 44.8 1.0
CG2 A:ILE424 4.8 37.1 1.0
CAQ A:0CZ1 4.8 50.9 1.0
CA A:GLY521 5.0 20.5 1.0

Fluorine binding site 2 out of 12 in 3uua

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Fluorine binding site 2 out of 12 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:65.8
occ:1.00
 FAE A:0CZ1 0.0 65.8 1.0
CAU A:0CZ1 1.3 65.0 1.0
FAC A:0CZ1 2.2 61.3 1.0
FAD A:0CZ1 2.2 65.3 1.0
CAW A:0CZ1 2.3 59.6 1.0
CAM A:0CZ1 2.7 52.5 1.0
CAS A:0CZ1 2.8 52.0 1.0
CAT A:0CZ1 2.8 48.9 1.0
CD1 A:LEU384 3.0 32.9 1.0
CAO A:0CZ1 3.0 45.5 1.0
CAV A:0CZ1 3.7 64.3 1.0
CAI A:0CZ1 3.9 50.6 1.0
CAP A:0CZ1 3.9 44.8 1.0
CE A:MET388 4.0 20.7 1.0
CG A:LEU384 4.0 33.8 1.0
FAH A:0CZ1 4.0 61.2 1.0
FAG A:0CZ1 4.1 67.6 1.0
CAN A:0CZ1 4.1 45.8 1.0
CAK A:0CZ1 4.2 36.2 1.0
CD2 A:LEU384 4.4 33.4 1.0
CG A:MET388 4.6 23.7 1.0
FAF A:0CZ1 4.7 66.2 1.0
CAL A:0CZ1 4.9 36.6 1.0
CAQ A:0CZ1 4.9 50.9 1.0
CAR A:0CZ1 5.0 41.5 1.0
CAJ A:0CZ1 5.0 45.9 1.0

Fluorine binding site 3 out of 12 in 3uua

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Fluorine binding site 3 out of 12 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:61.3
occ:1.00
 FAC A:0CZ1 0.0 61.3 1.0
CAU A:0CZ1 1.3 65.0 1.0
FAE A:0CZ1 2.2 65.8 1.0
FAD A:0CZ1 2.2 65.3 1.0
CAW A:0CZ1 2.4 59.6 1.0
FAH A:0CZ1 2.5 61.2 1.0
CAO A:0CZ1 2.7 45.5 1.0
CAV A:0CZ1 2.9 64.3 1.0
CAT A:0CZ1 2.9 48.9 1.0
FAG A:0CZ1 3.3 67.6 1.0
CE A:MET388 3.4 20.7 1.0
CAS A:0CZ1 3.7 52.0 1.0
CAK A:0CZ1 4.0 36.2 1.0
CG A:MET388 4.1 23.7 1.0
FAF A:0CZ1 4.1 66.2 1.0
CD1 A:LEU428 4.2 23.4 1.0
CAM A:0CZ1 4.2 52.5 1.0
CAP A:0CZ1 4.3 44.8 1.0
CG2 A:ILE424 4.5 37.1 1.0
SD A:MET388 4.6 27.5 1.0
CAN A:0CZ1 4.7 45.8 1.0
CD1 A:LEU384 4.7 32.9 1.0
CD2 A:LEU391 5.0 28.6 1.0

Fluorine binding site 4 out of 12 in 3uua

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Fluorine binding site 4 out of 12 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:67.6
occ:1.00
 FAG A:0CZ1 0.0 67.6 1.0
CAV A:0CZ1 1.3 64.3 1.0
FAH A:0CZ1 2.2 61.2 1.0
FAF A:0CZ1 2.2 66.2 1.0
CAW A:0CZ1 2.4 59.6 1.0
FAD A:0CZ1 2.6 65.3 1.0
CAN A:0CZ1 2.8 45.8 1.0
CAU A:0CZ1 2.9 65.0 1.0
CAS A:0CZ1 2.9 52.0 1.0
FAC A:0CZ1 3.3 61.3 1.0
SD A:MET421 3.4 0.1 1.0
CAT A:0CZ1 3.7 48.9 1.0
CE A:MET421 3.7 83.5 1.0
CE1 A:PHE425 4.0 45.8 1.0
CAJ A:0CZ1 4.0 45.9 1.0
FAE A:0CZ1 4.1 65.8 1.0
CAM A:0CZ1 4.2 52.5 1.0
CD1 A:LEU346 4.2 44.2 1.0
CAP A:0CZ1 4.4 44.8 1.0
CAO A:0CZ1 4.5 45.5 1.0
CE1 A:PHE404 4.6 38.2 1.0
CZ A:PHE425 4.8 52.7 1.0
CG A:MET421 4.9 65.1 1.0
CZ A:PHE404 5.0 36.7 1.0
CD1 A:PHE425 5.0 50.1 1.0

Fluorine binding site 5 out of 12 in 3uua

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Fluorine binding site 5 out of 12 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:61.2
occ:1.00
 FAH A:0CZ1 0.0 61.2 1.0
CAV A:0CZ1 1.3 64.3 1.0
FAF A:0CZ1 2.2 66.2 1.0
FAG A:0CZ1 2.2 67.6 1.0
CAW A:0CZ1 2.3 59.6 1.0
FAC A:0CZ1 2.5 61.3 1.0
CAT A:0CZ1 2.8 48.9 1.0
CAU A:0CZ1 2.9 65.0 1.0
CE1 A:PHE404 3.1 38.2 1.0
CAO A:0CZ1 3.1 45.5 1.0
FAD A:0CZ1 3.4 65.3 1.0
CZ A:PHE404 3.7 36.7 1.0
CAS A:0CZ1 3.7 52.0 1.0
CAP A:0CZ1 3.8 44.8 1.0
FAE A:0CZ1 4.0 65.8 1.0
CE1 A:PHE425 4.1 45.8 1.0
CD2 A:LEU391 4.1 28.6 1.0
CAN A:0CZ1 4.1 45.8 1.0
CD1 A:LEU428 4.2 23.4 1.0
CD1 A:PHE404 4.2 39.2 1.0
CAK A:0CZ1 4.3 36.2 1.0
CAL A:0CZ1 4.7 36.6 1.0
CD1 A:PHE425 4.8 50.1 1.0
CZ A:PHE425 4.9 52.7 1.0
CAM A:0CZ1 4.9 52.5 1.0
CD1 A:LEU346 4.9 44.2 1.0
CAR A:0CZ1 4.9 41.5 1.0
SD A:MET421 5.0 0.1 1.0

Fluorine binding site 6 out of 12 in 3uua

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Fluorine binding site 6 out of 12 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:66.2
occ:1.00
 FAF A:0CZ1 0.0 66.2 1.0
CAV A:0CZ1 1.3 64.3 1.0
FAH A:0CZ1 2.2 61.2 1.0
FAG A:0CZ1 2.2 67.6 1.0
CAW A:0CZ1 2.3 59.6 1.0
CAN A:0CZ1 2.8 45.8 1.0
CAT A:0CZ1 2.8 48.9 1.0
CAS A:0CZ1 2.9 52.0 1.0
CAP A:0CZ1 3.0 44.8 1.0
CE1 A:PHE404 3.1 38.2 1.0
CD1 A:LEU346 3.2 44.2 1.0
CAU A:0CZ1 3.7 65.0 1.0
CB A:LEU346 3.7 31.9 1.0
CG A:LEU346 3.8 41.9 1.0
CD1 A:PHE404 3.8 39.2 1.0
CAO A:0CZ1 3.9 45.5 1.0
CZ A:PHE404 3.9 36.7 1.0
CD2 A:LEU346 3.9 47.4 1.0
CAJ A:0CZ1 4.0 45.9 1.0
FAC A:0CZ1 4.1 61.3 1.0
FAD A:0CZ1 4.1 65.3 1.0
CAL A:0CZ1 4.1 36.6 1.0
CAM A:0CZ1 4.2 52.5 1.0
FAE A:0CZ1 4.7 65.8 1.0
CAK A:0CZ1 4.8 36.2 1.0
CE1 A:PHE425 4.8 45.8 1.0
CA A:LEU346 4.9 31.0 1.0
CAR A:0CZ1 4.9 41.5 1.0

Fluorine binding site 7 out of 12 in 3uua

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Fluorine binding site 7 out of 12 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:52.0
occ:1.00
 FAD B:0CZ1 0.0 52.0 1.0
CAU B:0CZ1 1.3 58.5 1.0
FAC B:0CZ1 2.2 64.6 1.0
FAE B:0CZ1 2.2 64.1 1.0
CAW B:0CZ1 2.3 51.4 1.0
FAG B:0CZ1 2.5 67.8 1.0
CAS B:0CZ1 2.7 49.5 1.0
CAV B:0CZ1 2.8 60.1 1.0
CAN B:0CZ1 3.1 47.5 1.0
FAH B:0CZ1 3.4 52.5 1.0
CE B:MET343 3.5 51.6 1.0
CAM B:0CZ1 3.7 50.9 1.0
CAT B:0CZ1 3.7 44.5 1.0
CG2 B:THR347 3.7 39.5 1.0
FAF B:0CZ1 4.0 61.4 1.0
CD1 B:LEU525 4.1 39.2 1.0
CAJ B:0CZ1 4.1 50.8 1.0
CAO B:0CZ1 4.2 42.8 1.0
CB B:LEU346 4.5 25.6 1.0
CAI B:0CZ1 4.6 53.5 1.0
N B:THR347 4.6 24.3 1.0
CA B:THR347 4.7 31.0 1.0
CE B:MET528 4.7 84.5 1.0
CAQ B:0CZ1 4.8 58.7 1.0
CAP B:0CZ1 4.8 42.5 1.0
C B:LEU346 4.8 26.2 1.0
CB B:THR347 4.9 36.4 1.0
SD B:MET343 4.9 71.9 1.0

Fluorine binding site 8 out of 12 in 3uua

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Fluorine binding site 8 out of 12 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:64.1
occ:1.00
 FAE B:0CZ1 0.0 64.1 1.0
CAU B:0CZ1 1.3 58.5 1.0
FAD B:0CZ1 2.2 52.0 1.0
FAC B:0CZ1 2.2 64.6 1.0
CAW B:0CZ1 2.3 51.4 1.0
CAS B:0CZ1 2.7 49.5 1.0
CAM B:0CZ1 2.9 50.9 1.0
CAT B:0CZ1 2.9 44.5 1.0
CB B:LEU346 2.9 25.6 1.0
CAO B:0CZ1 3.1 42.8 1.0
CD1 B:LEU346 3.5 31.2 1.0
CAV B:0CZ1 3.7 60.1 1.0
CG B:LEU346 3.7 30.5 1.0
CAN B:0CZ1 3.8 47.5 1.0
C B:LEU346 3.9 26.2 1.0
CA B:LEU346 4.0 28.1 1.0
CAP B:0CZ1 4.0 42.5 1.0
CAI B:0CZ1 4.0 53.5 1.0
FAG B:0CZ1 4.0 67.8 1.0
CE B:MET343 4.1 51.6 1.0
FAH B:0CZ1 4.1 52.5 1.0
O B:LEU346 4.2 26.5 1.0
CAK B:0CZ1 4.2 41.8 1.0
N B:THR347 4.3 24.3 1.0
CD2 B:LEU346 4.4 30.7 1.0
FAF B:0CZ1 4.7 61.4 1.0
CAJ B:0CZ1 4.7 50.8 1.0
CG2 B:THR347 4.8 39.5 1.0
CAQ B:0CZ1 4.8 58.7 1.0
CA B:THR347 4.9 31.0 1.0
CAL B:0CZ1 5.0 38.5 1.0
SD B:MET343 5.0 71.9 1.0

Fluorine binding site 9 out of 12 in 3uua

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Fluorine binding site 9 out of 12 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:64.6
occ:1.00
 FAC B:0CZ1 0.0 64.6 1.0
CAU B:0CZ1 1.3 58.5 1.0
FAD B:0CZ1 2.2 52.0 1.0
FAE B:0CZ1 2.2 64.1 1.0
CAW B:0CZ1 2.4 51.4 1.0
FAH B:0CZ1 2.6 52.5 1.0
CAO B:0CZ1 2.6 42.8 1.0
CAV B:0CZ1 2.9 60.1 1.0
CAT B:0CZ1 2.9 44.5 1.0
O B:LEU346 3.1 26.5 1.0
FAG B:0CZ1 3.3 67.8 1.0
C B:LEU346 3.3 26.2 1.0
CB B:ALA350 3.4 29.7 1.0
N B:THR347 3.4 24.3 1.0
CA B:THR347 3.5 31.0 1.0
CAS B:0CZ1 3.6 49.5 1.0
CG2 B:THR347 3.8 39.5 1.0
CB B:LEU346 3.8 25.6 1.0
CAK B:0CZ1 3.9 41.8 1.0
FAF B:0CZ1 4.1 61.4 1.0
CA B:LEU346 4.2 28.1 1.0
CB B:THR347 4.2 36.4 1.0
CAP B:0CZ1 4.3 42.5 1.0
CAM B:0CZ1 4.4 50.9 1.0
CAN B:0CZ1 4.5 47.5 1.0
C B:THR347 4.6 29.3 1.0
CA B:ALA350 4.7 28.8 1.0
N B:ALA350 4.8 25.9 1.0
CD2 B:LEU540 4.8 47.1 1.0
O B:THR347 4.9 26.9 1.0
CE B:MET343 5.0 51.6 1.0

Fluorine binding site 10 out of 12 in 3uua

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Fluorine binding site 10 out of 12 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Hera-Lbd (Y537S) in Complex with Bisphenol-Af within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:67.8
occ:1.00
 FAG B:0CZ1 0.0 67.8 1.0
CAV B:0CZ1 1.3 60.1 1.0
FAH B:0CZ1 2.2 52.5 1.0
FAF B:0CZ1 2.2 61.4 1.0
CAW B:0CZ1 2.4 51.4 1.0
FAD B:0CZ1 2.5 52.0 1.0
CAN B:0CZ1 2.7 47.5 1.0
CAU B:0CZ1 2.8 58.5 1.0
CAS B:0CZ1 2.9 49.5 1.0
FAC B:0CZ1 3.3 64.6 1.0
CD2 B:LEU525 3.3 30.7 1.0
CD1 B:LEU525 3.4 39.2 1.0
CAT B:0CZ1 3.6 44.5 1.0
CG B:LEU525 3.8 40.8 1.0
CAJ B:0CZ1 4.0 50.8 1.0
FAE B:0CZ1 4.0 64.1 1.0
CAM B:0CZ1 4.3 50.9 1.0
CB B:LEU525 4.3 32.1 1.0
CAP B:0CZ1 4.5 42.5 1.0
CAO B:0CZ1 4.5 42.8 1.0
CD2 B:LEU540 4.7 47.1 1.0
CH2 B:TRP383 4.8 26.7 1.0
CD1 B:LEU540 4.9 48.3 1.0

Reference:

V.Delfosse, M.Grimaldi, J.L.Pons, A.Boulahtouf, A.Le Maire, V.Cavailles, G.Labesse, W.Bourguet, P.Balaguer. Structural and Mechanistic Insights Into Bisphenols Action Provide Guidelines For Risk Assessment and Discovery of Bisphenol A Substitutes. Proc.Natl.Acad.Sci.Usa V. 109 14930 2012.
ISSN: ISSN 0027-8424
PubMed: 22927406
DOI: 10.1073/PNAS.1203574109
Page generated: Wed Jul 31 23:08:15 2024

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