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Fluorine in PDB 2x2n: X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations

Enzymatic activity of X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations

All present enzymatic activity of X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations:
1.14.13.70;

Protein crystallography data

The structure of X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations, PDB code: 2x2n was solved by C.-K.Chen, S.S.F.Leung, C.Guilbert, M.Jacobson, J.H.Mckerrow, L.M.Podust, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 102.90 / 2.60
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 199.892, 114.527, 138.087, 90.00, 131.83, 90.00
R / Rfree (%) 19.1 / 26.4

Other elements in 2x2n:

The structure of X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations also contains other interesting chemical elements:

Iron (Fe) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations (pdb code 2x2n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations, PDB code: 2x2n:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 2x2n

Go back to Fluorine Binding Sites List in 2x2n
Fluorine binding site 1 out of 8 in the X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1480

b:22.4
occ:1.00
 FAE A:X2N1480 0.0 22.4 1.0
CBI A:X2N1480 1.3 23.0 1.0
CAG A:X2N1480 2.3 23.1 1.0
CAR A:X2N1480 2.4 24.9 1.0
CBC A:X2N1480 2.9 23.6 1.0
C2 A:X2N1480 3.0 26.4 1.0
CD2 A:PHE290 3.2 45.0 1.0
NBV A:X2N1480 3.2 19.7 1.0
CE2 A:PHE290 3.3 44.9 1.0
CAP A:X2N1480 3.5 24.9 1.0
CAV A:X2N1480 3.6 28.8 1.0
NBE A:X2N1480 3.6 17.0 1.0
CBJ A:X2N1480 3.6 26.0 1.0
CB A:ALA291 3.7 46.5 1.0
CE A:MET106 3.8 57.8 1.0
CA A:ALA291 3.8 46.2 1.0
CAS A:X2N1480 4.0 18.8 1.0
CBO A:X2N1480 4.0 26.7 1.0
N A:ALA291 4.1 46.1 1.0
OBH A:X2N1480 4.3 27.6 1.0
CG A:PHE290 4.4 45.1 1.0
CAQ A:X2N1480 4.4 17.9 1.0
O A:ALA287 4.5 42.8 1.0
FAF A:X2N1480 4.6 24.4 1.0
CZ A:PHE290 4.6 45.8 1.0
NBD A:X2N1480 4.6 17.2 1.0
C A:PHE290 4.7 46.0 1.0
CB A:PHE290 5.0 45.6 1.0

Fluorine binding site 2 out of 8 in 2x2n

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Fluorine binding site 2 out of 8 in the X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1480

b:24.4
occ:1.00
 FAF A:X2N1480 0.0 24.4 1.0
CAP A:X2N1480 1.3 24.9 1.0
CAG A:X2N1480 2.3 23.1 1.0
CBO A:X2N1480 2.4 26.7 1.0
CE1 A:PHE110 3.3 62.6 1.0
CMD A:HEM1479 3.3 46.1 1.0
CB A:ALA287 3.5 43.1 1.0
CZ A:PHE110 3.6 63.0 1.0
CBI A:X2N1480 3.6 23.0 1.0
CBJ A:X2N1480 3.7 26.0 1.0
C2D A:HEM1479 4.1 44.5 1.0
CAR A:X2N1480 4.2 24.9 1.0
CD2 A:LEU127 4.3 50.3 1.0
CA A:ALA287 4.4 43.6 1.0
CD1 A:PHE110 4.5 60.9 1.0
O A:ALA287 4.5 42.8 1.0
C A:ALA287 4.5 43.7 1.0
FAE A:X2N1480 4.6 22.4 1.0
C3D A:HEM1479 4.8 45.2 1.0
C1D A:HEM1479 4.9 44.1 1.0
CE2 A:PHE110 4.9 62.2 1.0
CAD A:HEM1479 5.0 45.5 1.0

Fluorine binding site 3 out of 8 in 2x2n

Go back to Fluorine Binding Sites List in 2x2n
Fluorine binding site 3 out of 8 in the X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1479

b:42.5
occ:1.00
 FAE B:X2N1479 0.0 42.5 1.0
CBI B:X2N1479 1.3 40.0 1.0
CAG B:X2N1479 2.3 39.9 1.0
CAR B:X2N1479 2.4 39.1 1.0
CBC B:X2N1479 2.8 37.7 1.0
C2 B:X2N1479 2.8 38.4 1.0
CAV B:X2N1479 3.1 39.6 1.0
CD2 B:PHE290 3.3 44.8 1.0
NBV B:X2N1479 3.3 36.3 1.0
CE B:MET106 3.5 57.1 1.0
CE2 B:PHE290 3.5 44.8 1.0
CAP B:X2N1479 3.6 39.9 1.0
CBJ B:X2N1479 3.6 38.9 1.0
NBE B:X2N1479 3.8 35.4 1.0
CB B:ALA291 3.9 46.7 1.0
CA B:ALA291 4.0 46.7 1.0
CBO B:X2N1479 4.1 39.6 1.0
CAS B:X2N1479 4.1 35.9 1.0
OBH B:X2N1479 4.2 37.2 1.0
N B:ALA291 4.2 46.0 1.0
CG B:PHE290 4.5 45.0 1.0
O B:ALA287 4.6 43.5 1.0
C7 B:X2N1479 4.6 40.2 1.0
CAQ B:X2N1479 4.7 35.5 1.0
FAF B:X2N1479 4.7 39.8 1.0
CZ B:PHE290 4.8 45.5 1.0
NBD B:X2N1479 4.9 35.7 1.0
SD B:MET106 4.9 57.1 1.0
C B:PHE290 4.9 45.6 1.0

Fluorine binding site 4 out of 8 in 2x2n

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Fluorine binding site 4 out of 8 in the X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1479

b:39.8
occ:1.00
 FAF B:X2N1479 0.0 39.8 1.0
CAP B:X2N1479 1.3 39.9 1.0
CBO B:X2N1479 2.3 39.6 1.0
CAG B:X2N1479 2.3 39.9 1.0
CMD B:HEM1478 3.3 55.4 1.0
CBI B:X2N1479 3.6 40.0 1.0
CZ B:PHE110 3.6 63.2 1.0
CE1 B:PHE110 3.6 62.9 1.0
CBJ B:X2N1479 3.6 38.9 1.0
CB B:ALA287 3.8 43.6 1.0
CD2 B:LEU127 4.1 50.0 1.0
CAR B:X2N1479 4.1 39.1 1.0
C2D B:HEM1478 4.1 53.1 1.0
O B:ALA287 4.3 43.5 1.0
C B:ALA287 4.5 43.8 1.0
CD2 B:LEU130 4.6 49.0 1.0
CA B:ALA287 4.6 43.9 1.0
FAE B:X2N1479 4.7 42.5 1.0
C1D B:HEM1478 4.8 51.3 1.0
CE2 B:PHE110 4.9 61.6 1.0
CD1 B:PHE110 4.9 61.2 1.0
CHD B:HEM1478 5.0 50.9 1.0

Fluorine binding site 5 out of 8 in 2x2n

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Fluorine binding site 5 out of 8 in the X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1479

b:27.3
occ:1.00
 FAE C:X2N1479 0.0 27.3 1.0
CBI C:X2N1479 1.3 28.2 1.0
CAG C:X2N1479 2.3 28.3 1.0
CAR C:X2N1479 2.4 28.8 1.0
C2 C:X2N1479 2.9 30.3 1.0
CBC C:X2N1479 2.9 27.0 1.0
CD2 C:PHE290 3.0 45.6 1.0
CE2 C:PHE290 3.1 45.1 1.0
CAV C:X2N1479 3.5 33.9 1.0
NBV C:X2N1479 3.5 23.5 1.0
CAP C:X2N1479 3.6 28.8 1.0
CBJ C:X2N1479 3.7 28.8 1.0
CA C:ALA291 3.7 46.7 1.0
CB C:ALA291 3.7 46.3 1.0
NBE C:X2N1479 3.8 22.2 1.0
N C:ALA291 4.0 46.4 1.0
CBO C:X2N1479 4.1 29.0 1.0
CE C:MET106 4.1 58.1 1.0
OBH C:X2N1479 4.3 33.2 1.0
CG C:PHE290 4.3 45.4 1.0
CAS C:X2N1479 4.3 23.2 1.0
O C:ALA287 4.4 42.9 1.0
CZ C:PHE290 4.5 44.6 1.0
C C:PHE290 4.6 45.9 1.0
FAF C:X2N1479 4.7 26.5 1.0
CAQ C:X2N1479 4.8 21.6 1.0
C7 C:X2N1479 4.8 35.5 1.0
O C:PHE290 4.8 45.7 1.0
CB C:PHE290 4.9 45.7 1.0
SD C:MET106 5.0 59.2 1.0

Fluorine binding site 6 out of 8 in 2x2n

Go back to Fluorine Binding Sites List in 2x2n
Fluorine binding site 6 out of 8 in the X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1479

b:26.5
occ:1.00
 FAF C:X2N1479 0.0 26.5 1.0
CAP C:X2N1479 1.4 28.8 1.0
CAG C:X2N1479 2.4 28.3 1.0
CBO C:X2N1479 2.4 29.0 1.0
CE1 C:PHE110 3.1 62.4 1.0
CZ C:PHE110 3.2 63.4 1.0
CMD C:HEM1478 3.6 51.0 1.0
CBI C:X2N1479 3.6 28.2 1.0
CB C:ALA287 3.7 43.1 1.0
CBJ C:X2N1479 3.7 28.8 1.0
CAR C:X2N1479 4.2 28.8 1.0
O C:ALA287 4.3 42.9 1.0
C2D C:HEM1478 4.3 50.8 1.0
CD2 C:LEU127 4.4 51.1 1.0
CD1 C:PHE110 4.4 61.5 1.0
C C:ALA287 4.4 43.6 1.0
CA C:ALA287 4.5 43.5 1.0
CE2 C:PHE110 4.6 63.1 1.0
FAE C:X2N1479 4.7 27.3 1.0

Fluorine binding site 7 out of 8 in 2x2n

Go back to Fluorine Binding Sites List in 2x2n
Fluorine binding site 7 out of 8 in the X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1479

b:33.3
occ:1.00
 FAE D:X2N1479 0.0 33.3 1.0
CBI D:X2N1479 1.3 33.3 1.0
CAG D:X2N1479 2.3 33.7 1.0
CAR D:X2N1479 2.4 32.9 1.0
CBC D:X2N1479 2.8 30.3 1.0
C2 D:X2N1479 2.9 32.3 1.0
CD2 D:PHE290 3.2 46.4 1.0
CAV D:X2N1479 3.2 34.3 1.0
CE2 D:PHE290 3.2 44.8 1.0
NBV D:X2N1479 3.3 29.2 1.0
CAP D:X2N1479 3.6 34.5 1.0
NBE D:X2N1479 3.6 28.1 1.0
CBJ D:X2N1479 3.7 33.1 1.0
CA D:ALA291 3.8 46.2 1.0
CB D:ALA291 4.0 45.7 1.0
CBO D:X2N1479 4.1 33.8 1.0
N D:ALA291 4.1 46.0 1.0
CAS D:X2N1479 4.2 29.9 1.0
OBH D:X2N1479 4.3 32.7 1.0
CG D:PHE290 4.5 45.5 1.0
CZ D:PHE290 4.6 44.6 1.0
CAQ D:X2N1479 4.6 28.9 1.0
C7 D:X2N1479 4.6 35.4 1.0
C D:PHE290 4.7 45.8 1.0
FAF D:X2N1479 4.7 35.3 1.0
O D:ALA287 4.7 43.7 1.0
NBD D:X2N1479 4.9 29.5 1.0
SD D:MET106 4.9 57.2 1.0
O D:PHE290 4.9 45.7 1.0
CE D:MET106 5.0 57.9 1.0

Fluorine binding site 8 out of 8 in 2x2n

Go back to Fluorine Binding Sites List in 2x2n
Fluorine binding site 8 out of 8 in the X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of X-Ray Structure of CYP51 From Trypanosoma Brucei in Complex with Posaconazole in Two Different Conformations within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1479

b:35.3
occ:1.00
 FAF D:X2N1479 0.0 35.3 1.0
CAP D:X2N1479 1.4 34.5 1.0
CAG D:X2N1479 2.4 33.7 1.0
CBO D:X2N1479 2.4 33.8 1.0
CE1 D:PHE110 3.2 63.0 1.0
CZ D:PHE110 3.5 63.2 1.0
CMD D:HEM1478 3.5 46.3 1.0
CBI D:X2N1479 3.6 33.3 1.0
CB D:ALA287 3.6 43.8 1.0
CBJ D:X2N1479 3.7 33.1 1.0
CAR D:X2N1479 4.2 32.9 1.0
C2D D:HEM1478 4.2 46.8 1.0
O D:ALA287 4.4 43.7 1.0
CA D:ALA287 4.5 44.1 1.0
C D:ALA287 4.5 44.4 1.0
CD2 D:LEU127 4.5 51.3 1.0
CD1 D:PHE110 4.5 61.7 1.0
FAE D:X2N1479 4.7 33.3 1.0
CE2 D:PHE110 4.8 62.8 1.0
CE2 D:TYR116 4.9 53.5 1.0
C3D D:HEM1478 5.0 46.7 1.0
OH D:TYR116 5.0 53.3 1.0

Reference:

C.-K.Chen, S.S.F.Leung, C.Guilbert, M.Jacobson, J.H.Mckerrow, L.M.Podust. Structural Characterization of CYP51 From Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole Plos Negl Trop Dis V. 4 E651 2010.
ISSN: ISSN 1935-2727
PubMed: 20386598
DOI: 10.1371/JOURNAL.PNTD.0000651
Page generated: Wed Jul 31 16:36:46 2024

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