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Fluorine in PDB 5w4v: Structure of Rorgt Bound to A Tertiary Alcohol

Protein crystallography data

The structure of Structure of Rorgt Bound to A Tertiary Alcohol, PDB code: 5w4v was solved by J.Spurlino, U.Hars, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.35 / 2.65
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 133.118, 133.118, 181.843, 90.00, 90.00, 120.00
R / Rfree (%) 34.3 / 38.4

Other elements in 5w4v:

The structure of Structure of Rorgt Bound to A Tertiary Alcohol also contains other interesting chemical elements:

Chlorine (Cl) 6 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Fluorine atom in the Structure of Rorgt Bound to A Tertiary Alcohol (pdb code 5w4v). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 18 binding sites of Fluorine where determined in the Structure of Rorgt Bound to A Tertiary Alcohol, PDB code: 5w4v:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 18 in 5w4v

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Fluorine binding site 1 out of 18 in the Structure of Rorgt Bound to A Tertiary Alcohol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Rorgt Bound to A Tertiary Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:41.8
occ:1.00
 F2 A:9WA501 0.0 41.8 1.0
C30 A:9WA501 1.4 33.1 1.0
F1 A:9WA501 2.2 59.9 1.0
F A:9WA501 2.2 52.1 1.0
C28 A:9WA501 2.4 34.1 1.0
H27 A:9WA501 2.4 24.2 1.0
C27 A:9WA501 2.7 20.1 1.0
O A:HOH619 3.3 39.5 1.0
N5 A:9WA501 3.5 27.8 1.0
CE2 A:PHE377 3.8 23.7 1.0
C26 A:9WA501 4.1 22.7 1.0
CZ A:PHE377 4.3 22.6 1.0
CD1 A:LEU287 4.4 26.6 1.0
CD2 A:LEU287 4.6 38.5 1.0
C29 A:9WA501 4.6 22.7 1.0
H26 A:9WA501 4.7 27.2 1.0
N A:GLU379 4.8 27.3 1.0
CA A:GLU379 4.8 19.6 1.0
CD2 A:PHE377 4.9 22.7 1.0
C25 A:9WA501 4.9 19.3 1.0
N A:GLY380 4.9 27.7 1.0

Fluorine binding site 2 out of 18 in 5w4v

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Fluorine binding site 2 out of 18 in the Structure of Rorgt Bound to A Tertiary Alcohol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Rorgt Bound to A Tertiary Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:52.1
occ:1.00
 F A:9WA501 0.0 52.1 1.0
C30 A:9WA501 1.4 33.1 1.0
F2 A:9WA501 2.2 41.8 1.0
F1 A:9WA501 2.2 59.9 1.0
C28 A:9WA501 2.4 34.1 1.0
N5 A:9WA501 3.1 27.8 1.0
C27 A:9WA501 3.2 20.1 1.0
H27 A:9WA501 3.3 24.2 1.0
CE1 A:HIS323 3.4 32.2 1.0
CA A:GLU379 3.6 19.6 1.0
N A:GLU379 3.9 27.3 1.0
NE2 A:HIS323 4.1 19.3 1.0
ND1 A:HIS323 4.2 29.7 1.0
CG A:GLU379 4.2 26.4 1.0
C29 A:9WA501 4.3 22.7 1.0
C26 A:9WA501 4.4 22.7 1.0
CB A:GLU379 4.4 22.9 1.0
C A:GLU379 4.6 25.3 1.0
N A:GLY380 4.7 27.7 1.0
C25 A:9WA501 4.9 19.3 1.0

Fluorine binding site 3 out of 18 in 5w4v

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Fluorine binding site 3 out of 18 in the Structure of Rorgt Bound to A Tertiary Alcohol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Rorgt Bound to A Tertiary Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:59.9
occ:1.00
 F1 A:9WA501 0.0 59.9 1.0
C30 A:9WA501 1.4 33.1 1.0
F2 A:9WA501 2.2 41.8 1.0
F A:9WA501 2.2 52.1 1.0
C28 A:9WA501 2.4 34.1 1.0
N A:GLU379 2.7 27.3 1.0
N5 A:9WA501 2.7 27.8 1.0
CA A:GLU379 2.8 19.6 1.0
N A:GLY380 3.0 27.7 1.0
CE2 A:PHE377 3.1 23.7 1.0
C A:GLU379 3.4 25.3 1.0
C27 A:9WA501 3.6 20.1 1.0
CZ A:PHE377 3.6 22.6 1.0
C A:PHE378 3.8 26.3 1.0
H27 A:9WA501 3.9 24.2 1.0
C29 A:9WA501 4.0 22.7 1.0
CD2 A:PHE377 4.0 22.7 1.0
CA A:GLY380 4.1 16.9 1.0
CB A:GLU379 4.2 22.9 1.0
CA A:PHE378 4.5 10.7 1.0
O A:GLU379 4.5 14.5 1.0
CG A:GLU379 4.6 26.4 1.0
H29 A:9WA501 4.6 27.2 1.0
C26 A:9WA501 4.7 22.7 1.0
CE1 A:PHE377 4.7 22.9 1.0
O A:PHE378 4.7 28.3 1.0
O A:HOH619 4.8 39.5 1.0
C25 A:9WA501 4.9 19.3 1.0
N A:PHE378 4.9 28.2 1.0

Fluorine binding site 4 out of 18 in 5w4v

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Fluorine binding site 4 out of 18 in the Structure of Rorgt Bound to A Tertiary Alcohol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Rorgt Bound to A Tertiary Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:56.1
occ:1.00
 F2 B:9WA501 0.0 56.1 1.0
C30 B:9WA501 1.4 31.3 1.0
F B:9WA501 2.2 45.4 1.0
F1 B:9WA501 2.2 44.6 1.0
C28 B:9WA501 2.4 26.4 1.0
H27 B:9WA501 2.6 25.7 1.0
C27 B:9WA501 2.8 21.4 1.0
CE2 B:PHE377 3.2 26.1 1.0
N5 B:9WA501 3.5 24.1 1.0
CZ B:PHE377 3.7 27.1 1.0
C26 B:9WA501 4.1 24.3 1.0
CD2 B:LEU287 4.1 25.5 1.0
CD2 B:PHE377 4.4 22.7 1.0
N B:GLY380 4.4 17.2 1.0
N B:GLU379 4.5 23.2 1.0
C29 B:9WA501 4.6 23.2 1.0
CA B:GLU379 4.6 12.4 1.0
CD1 B:LEU287 4.7 44.8 1.0
H26 B:9WA501 4.8 29.1 1.0
C25 B:9WA501 4.9 25.4 1.0
CG B:LEU287 4.9 34.4 1.0
C B:GLU379 5.0 13.9 1.0

Fluorine binding site 5 out of 18 in 5w4v

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Fluorine binding site 5 out of 18 in the Structure of Rorgt Bound to A Tertiary Alcohol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Rorgt Bound to A Tertiary Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:45.4
occ:1.00
 F B:9WA501 0.0 45.4 1.0
C30 B:9WA501 1.4 31.3 1.0
F1 B:9WA501 2.2 44.6 1.0
F2 B:9WA501 2.2 56.1 1.0
C28 B:9WA501 2.4 26.4 1.0
H27 B:9WA501 3.1 25.7 1.0
C27 B:9WA501 3.1 21.4 1.0
N5 B:9WA501 3.3 24.1 1.0
CE1 B:HIS323 3.9 33.7 1.0
CA B:GLU379 3.9 12.4 1.0
N B:GLU379 4.2 23.2 1.0
C26 B:9WA501 4.3 24.3 1.0
C29 B:9WA501 4.4 23.2 1.0
NE2 B:HIS323 4.5 25.1 1.0
ND1 B:HIS323 4.6 28.0 1.0
CG B:GLU379 4.7 21.5 1.0
C B:GLU379 4.7 13.9 1.0
CB B:GLU379 4.8 20.4 1.0
N B:GLY380 4.8 17.2 1.0
C25 B:9WA501 4.9 25.4 1.0
CE2 B:PHE377 5.0 26.1 1.0

Fluorine binding site 6 out of 18 in 5w4v

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Fluorine binding site 6 out of 18 in the Structure of Rorgt Bound to A Tertiary Alcohol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Rorgt Bound to A Tertiary Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:44.6
occ:1.00
 F1 B:9WA501 0.0 44.6 1.0
C30 B:9WA501 1.4 31.3 1.0
F B:9WA501 2.2 45.4 1.0
F2 B:9WA501 2.2 56.1 1.0
C28 B:9WA501 2.4 26.4 1.0
N B:GLU379 2.4 23.2 1.0
CA B:GLU379 2.4 12.4 1.0
N5 B:9WA501 2.7 24.1 1.0
N B:GLY380 2.9 17.2 1.0
C B:GLU379 3.0 13.9 1.0
CE2 B:PHE377 3.4 26.1 1.0
C27 B:9WA501 3.6 21.4 1.0
C B:PHE378 3.6 19.4 1.0
CB B:GLU379 3.8 20.4 1.0
CZ B:PHE377 3.8 27.1 1.0
H27 B:9WA501 4.0 25.7 1.0
C29 B:9WA501 4.0 23.2 1.0
CA B:GLY380 4.0 14.1 1.0
O B:GLU379 4.2 25.9 1.0
CG B:GLU379 4.2 21.5 1.0
CD2 B:PHE377 4.3 22.7 1.0
CA B:PHE378 4.4 13.1 1.0
O B:PHE378 4.5 23.3 1.0
H29 B:9WA501 4.6 27.8 1.0
C26 B:9WA501 4.7 24.3 1.0
C25 B:9WA501 4.9 25.4 1.0
N B:PHE378 4.9 14.6 1.0
CE1 B:PHE377 4.9 22.5 1.0

Fluorine binding site 7 out of 18 in 5w4v

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Fluorine binding site 7 out of 18 in the Structure of Rorgt Bound to A Tertiary Alcohol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Rorgt Bound to A Tertiary Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F501

b:51.6
occ:1.00
 F2 C:9WA501 0.0 51.6 1.0
C30 C:9WA501 1.4 50.5 1.0
F1 C:9WA501 2.2 53.7 1.0
F C:9WA501 2.2 73.7 1.0
C28 C:9WA501 2.4 47.3 1.0
H27 C:9WA501 2.7 36.2 1.0
N C:GLU379 2.9 40.4 1.0
CE2 C:PHE377 2.9 27.2 1.0
C27 C:9WA501 2.9 30.2 1.0
CA C:GLU379 3.1 34.5 1.0
N C:GLY380 3.2 35.6 1.0
CZ C:PHE377 3.3 27.8 1.0
N5 C:9WA501 3.4 31.5 1.0
C C:GLU379 3.6 27.5 1.0
CD2 C:PHE377 3.8 28.1 1.0
C C:PHE378 4.0 31.2 1.0
C26 C:9WA501 4.2 36.4 1.0
CA C:GLY380 4.2 28.8 1.0
CB C:GLU379 4.5 41.4 1.0
CE1 C:PHE377 4.5 30.9 1.0
CA C:PHE378 4.5 28.1 1.0
C29 C:9WA501 4.5 32.2 1.0
O C:GLU379 4.8 15.2 1.0
CG C:GLU379 4.8 34.8 1.0
O C:PHE378 4.9 28.9 1.0
CG C:PHE377 4.9 19.5 1.0
C25 C:9WA501 4.9 31.8 1.0
H26 C:9WA501 4.9 43.7 1.0
N C:PHE378 4.9 43.4 1.0

Fluorine binding site 8 out of 18 in 5w4v

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Fluorine binding site 8 out of 18 in the Structure of Rorgt Bound to A Tertiary Alcohol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Rorgt Bound to A Tertiary Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F501

b:73.7
occ:1.00
 F C:9WA501 0.0 73.7 1.0
C30 C:9WA501 1.4 50.5 1.0
F1 C:9WA501 2.2 53.7 1.0
F2 C:9WA501 2.2 51.6 1.0
C28 C:9WA501 2.4 47.3 1.0
N5 C:9WA501 2.6 31.5 1.0
C27 C:9WA501 3.6 30.2 1.0
C29 C:9WA501 4.0 32.2 1.0
CE2 C:PHE377 4.0 27.2 1.0
H27 C:9WA501 4.0 36.2 1.0
CD2 C:LEU287 4.4 60.7 1.0
CZ C:PHE377 4.5 27.8 1.0
H29 C:9WA501 4.5 38.6 1.0
CD1 C:LEU287 4.7 62.5 1.0
C26 C:9WA501 4.7 36.4 1.0
N C:GLU379 4.9 40.4 1.0
C25 C:9WA501 4.9 31.8 1.0
CA C:GLU379 4.9 34.5 1.0

Fluorine binding site 9 out of 18 in 5w4v

Go back to Fluorine Binding Sites List in 5w4v
Fluorine binding site 9 out of 18 in the Structure of Rorgt Bound to A Tertiary Alcohol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure of Rorgt Bound to A Tertiary Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F501

b:53.7
occ:1.00
 F1 C:9WA501 0.0 53.7 1.0
C30 C:9WA501 1.4 50.5 1.0
F2 C:9WA501 2.2 51.6 1.0
F C:9WA501 2.2 73.7 1.0
C28 C:9WA501 2.4 47.3 1.0
H27 C:9WA501 3.0 36.2 1.0
C27 C:9WA501 3.0 30.2 1.0
N5 C:9WA501 3.3 31.5 1.0
CA C:GLU379 3.4 34.5 1.0
CE1 C:HIS323 3.6 40.5 1.0
N C:GLU379 3.6 40.4 1.0
CG C:GLU379 4.0 34.8 1.0
NE2 C:HIS323 4.0 36.8 1.0
CB C:GLU379 4.2 41.4 1.0
C26 C:9WA501 4.3 36.4 1.0
ND1 C:HIS323 4.4 34.9 1.0
C C:GLU379 4.4 27.5 1.0
C29 C:9WA501 4.4 32.2 1.0
N C:GLY380 4.6 35.6 1.0
C25 C:9WA501 4.9 31.8 1.0
CE2 C:PHE377 4.9 27.2 1.0
C C:PHE378 4.9 31.2 1.0

Fluorine binding site 10 out of 18 in 5w4v

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Fluorine binding site 10 out of 18 in the Structure of Rorgt Bound to A Tertiary Alcohol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Structure of Rorgt Bound to A Tertiary Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F501

b:54.6
occ:1.00
 F2 D:9WA501 0.0 54.6 1.0
C30 D:9WA501 1.4 48.1 1.0
F1 D:9WA501 2.2 46.9 1.0
F D:9WA501 2.2 69.0 1.0
C28 D:9WA501 2.4 37.3 1.0
H27 D:9WA501 2.5 34.5 1.0
C27 D:9WA501 2.8 28.8 1.0
N D:GLU379 2.8 26.4 1.0
CE2 D:PHE377 2.9 27.5 1.0
CA D:GLU379 3.0 26.0 1.0
N D:GLY380 3.0 22.8 1.0
CZ D:PHE377 3.3 24.6 1.0
C D:GLU379 3.4 30.2 1.0
N5 D:9WA501 3.5 29.7 1.0
CD2 D:PHE377 3.8 26.3 1.0
C D:PHE378 4.0 21.4 1.0
CA D:GLY380 4.1 25.8 1.0
C26 D:9WA501 4.1 32.4 1.0
CB D:GLU379 4.4 28.6 1.0
CE1 D:PHE377 4.4 33.1 1.0
CA D:PHE378 4.6 23.0 1.0
C29 D:9WA501 4.6 34.4 1.0
O D:GLU379 4.6 23.9 1.0
CG D:GLU379 4.8 32.3 1.0
H26 D:9WA501 4.8 38.8 1.0
O D:PHE378 4.8 22.6 1.0
C25 D:9WA501 4.9 34.7 1.0
CG D:PHE377 4.9 42.8 1.0
N D:PHE378 4.9 28.6 1.0

Reference:

J.K.Barbay, M.D.Cummings, M.Abad, G.Castro, K.D.Kreutter, D.A.Kummer, U.Maharoof, C.Milligan, R.Nishimura, J.Pierce, C.Schalk-Hihi, J.Spurlino, V.M.Tanis, M.Urbanski, H.Venkatesan, A.Wang, C.Woods, R.Wolin, X.Xue, J.P.Edwards, A.M.Fourie, K.Leonard. 6-Substituted Quinolines As Ror Gamma T Inverse Agonists. Bioorg. Med. Chem. Lett. V. 27 5277 2017.
ISSN: ESSN 1464-3405
PubMed: 29079472
DOI: 10.1016/J.BMCL.2017.10.027
Page generated: Thu Aug 1 16:23:23 2024

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