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Fluorine in PDB 6u25: Crystal Structure of Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist

Enzymatic activity of Crystal Structure of Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist

All present enzymatic activity of Crystal Structure of Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist:
2.3.1.48;

Protein crystallography data

The structure of Crystal Structure of Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist, PDB code: 6u25 was solved by J.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.64 / 2.61
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 61.656, 61.656, 158.271, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 24.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist (pdb code 6u25). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist, PDB code: 6u25:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 6u25

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Fluorine binding site 1 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist


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 Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:79.3
occ:1.00
 F22 A:O5B601 0.0 79.3 1.0
C21 A:O5B601 1.4 77.9 1.0
C19 A:O5B601 2.3 77.5 1.0
C18 A:O5B601 2.3 77.2 1.0
CD1 A:ILE397 3.4 58.8 1.0
CE1 A:PHE401 3.5 45.2 1.0
C20 A:O5B601 3.6 78.4 1.0
CG2 A:ILE397 3.6 59.9 1.0
C17 A:O5B601 3.6 77.5 1.0
CG2 A:ILE400 3.7 46.6 1.0
CD1 A:PHE401 3.8 44.6 1.0
CE2 A:PHE388 3.9 47.2 1.0
CD2 A:PHE388 3.9 45.3 1.0
C16 A:O5B601 4.1 79.4 1.0
CB A:ILE397 4.2 58.3 1.0
CZ A:PHE388 4.3 44.5 1.0
CA A:ILE397 4.3 54.8 1.0
O A:ILE397 4.3 59.7 1.0
CG1 A:ILE397 4.3 57.6 1.0
CB A:ILE400 4.4 47.7 1.0
CG A:PHE388 4.4 43.9 1.0
F30 A:O5B601 4.5 80.2 1.0
CD1 A:ILE400 4.7 47.0 1.0
CZ A:PHE401 4.7 44.3 1.0
CE1 A:PHE388 4.7 45.6 1.0
CD1 A:PHE388 4.8 45.3 1.0
C A:ILE397 4.8 59.3 1.0

Fluorine binding site 2 out of 8 in 6u25

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Fluorine binding site 2 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist


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 Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:81.4
occ:1.00
 F27 A:O5B601 0.0 81.4 1.0
C14 A:O5B601 1.4 82.4 1.0
C26 A:O5B601 2.3 81.3 1.0
C25 A:O5B601 2.3 88.9 1.0
C11 A:O5B601 2.4 76.5 1.0
F33 A:O5B601 2.6 93.2 1.0
F30 A:O5B601 2.7 80.2 1.0
F29 A:O5B601 2.8 80.8 1.0
C10 A:O5B601 2.9 74.4 1.0
F31 A:O5B601 2.9 89.7 1.0
CD2 A:HIS479 3.4 46.9 1.0
F32 A:O5B601 3.5 88.7 1.0
F28 A:O5B601 3.5 81.1 1.0
C12 A:O5B601 3.6 74.0 1.0
CE A:MET358 4.0 48.5 1.0
NE2 A:HIS479 4.0 46.3 1.0
CG A:HIS479 4.1 45.7 1.0
C8 A:O5B601 4.2 72.6 1.0
CD1 A:ILE400 4.3 47.0 1.0
CD2 A:LEU396 4.3 58.5 1.0
CB A:HIS479 4.6 42.1 1.0
CD2 A:LEU324 4.6 52.4 1.0
C13 A:O5B601 4.8 73.7 1.0
CE1 A:HIS479 4.8 46.2 1.0
CG A:LEU396 4.8 56.5 1.0
ND1 A:HIS479 4.9 47.6 1.0

Fluorine binding site 3 out of 8 in 6u25

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Fluorine binding site 3 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist


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 Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:81.1
occ:1.00
 F28 A:O5B601 0.0 81.1 1.0
C26 A:O5B601 1.3 81.3 1.0
F30 A:O5B601 2.1 80.2 1.0
F29 A:O5B601 2.1 80.8 1.0
C14 A:O5B601 2.4 82.4 1.0
F32 A:O5B601 2.8 88.7 1.0
C11 A:O5B601 2.9 76.5 1.0
C25 A:O5B601 3.1 88.9 1.0
C12 A:O5B601 3.4 74.0 1.0
CD1 A:LEU391 3.4 50.6 1.0
F27 A:O5B601 3.5 81.4 1.0
CD1 A:ILE397 3.7 58.8 1.0
C18 A:O5B601 3.7 77.2 1.0
C10 A:O5B601 3.7 74.4 1.0
F33 A:O5B601 3.7 93.2 1.0
C17 A:O5B601 4.0 77.5 1.0
CB A:CYS320 4.1 43.7 1.0
F31 A:O5B601 4.2 89.7 1.0
SG A:CYS320 4.3 48.0 1.0
C13 A:O5B601 4.4 73.7 1.0
CG A:LEU391 4.7 51.7 1.0
C8 A:O5B601 4.7 72.6 1.0
CD2 A:LEU391 4.7 52.9 1.0
C21 A:O5B601 4.9 77.9 1.0
C9 A:O5B601 5.0 74.2 1.0

Fluorine binding site 4 out of 8 in 6u25

Go back to Fluorine Binding Sites List in 6u25
Fluorine binding site 4 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist


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 Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:80.8
occ:1.00
 F29 A:O5B601 0.0 80.8 1.0
C26 A:O5B601 1.3 81.3 1.0
F28 A:O5B601 2.1 81.1 1.0
F30 A:O5B601 2.1 80.2 1.0
C14 A:O5B601 2.4 82.4 1.0
F33 A:O5B601 2.7 93.2 1.0
F27 A:O5B601 2.8 81.4 1.0
C25 A:O5B601 2.8 88.9 1.0
F32 A:O5B601 3.1 88.7 1.0
CD2 A:LEU396 3.3 58.5 1.0
C11 A:O5B601 3.7 76.5 1.0
SG A:CYS393 4.0 68.0 1.0
CG A:LEU396 4.1 56.5 1.0
F31 A:O5B601 4.1 89.7 1.0
CD1 A:ILE397 4.2 58.8 1.0
CD1 A:LEU391 4.4 50.6 1.0
C10 A:O5B601 4.5 74.4 1.0
C12 A:O5B601 4.6 74.0 1.0
CH2 A:TRP317 4.7 47.8 1.0
CD2 A:HIS479 4.7 46.9 1.0
CD1 A:ILE400 4.9 47.0 1.0
CB A:CYS393 5.0 63.9 1.0
CZ2 A:TRP317 5.0 47.4 1.0

Fluorine binding site 5 out of 8 in 6u25

Go back to Fluorine Binding Sites List in 6u25
Fluorine binding site 5 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist


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 Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:80.2
occ:1.00
 F30 A:O5B601 0.0 80.2 1.0
C26 A:O5B601 1.3 81.3 1.0
F28 A:O5B601 2.1 81.1 1.0
F29 A:O5B601 2.1 80.8 1.0
C14 A:O5B601 2.4 82.4 1.0
F27 A:O5B601 2.7 81.4 1.0
C11 A:O5B601 3.0 76.5 1.0
C10 A:O5B601 3.1 74.4 1.0
CD1 A:ILE400 3.2 47.0 1.0
CD1 A:ILE397 3.4 58.8 1.0
C25 A:O5B601 3.7 88.9 1.0
C18 A:O5B601 3.8 77.2 1.0
C12 A:O5B601 4.1 74.0 1.0
F33 A:O5B601 4.1 93.2 1.0
CG A:LEU396 4.1 56.5 1.0
CD2 A:LEU396 4.2 58.5 1.0
F32 A:O5B601 4.2 88.7 1.0
C8 A:O5B601 4.3 72.6 1.0
C17 A:O5B601 4.4 77.5 1.0
C21 A:O5B601 4.5 77.9 1.0
F22 A:O5B601 4.5 79.3 1.0
CG1 A:ILE400 4.6 47.5 1.0
CG1 A:ILE397 4.7 57.6 1.0
F31 A:O5B601 4.8 89.7 1.0
CD1 A:LEU396 4.9 56.2 1.0
C7 A:O5B601 5.0 68.8 1.0
CD1 A:LEU391 5.0 50.6 1.0

Fluorine binding site 6 out of 8 in 6u25

Go back to Fluorine Binding Sites List in 6u25
Fluorine binding site 6 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist


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 Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:89.7
occ:1.00
 F31 A:O5B601 0.0 89.7 1.0
C25 A:O5B601 1.3 88.9 1.0
F33 A:O5B601 2.1 93.2 1.0
F32 A:O5B601 2.1 88.7 1.0
C14 A:O5B601 2.4 82.4 1.0
C11 A:O5B601 2.9 76.5 1.0
F27 A:O5B601 2.9 81.4 1.0
C12 A:O5B601 2.9 74.0 1.0
CD2 A:LEU324 3.2 52.4 1.0
NE2 A:HIS479 3.4 46.3 1.0
C26 A:O5B601 3.8 81.3 1.0
OH A:TYR502 3.8 39.7 1.0
CD2 A:HIS479 3.8 46.9 1.0
CE2 A:TYR502 3.8 44.5 1.0
CB A:LEU324 4.0 47.2 1.0
CG A:LEU324 4.0 52.0 1.0
C10 A:O5B601 4.1 74.4 1.0
C13 A:O5B601 4.1 73.7 1.0
F29 A:O5B601 4.1 80.8 1.0
F28 A:O5B601 4.2 81.1 1.0
CZ A:TYR502 4.3 47.1 1.0
CE1 A:HIS479 4.4 46.2 1.0
O A:CYS320 4.4 50.0 1.0
CD1 A:LEU324 4.5 52.1 1.0
C A:CYS320 4.5 48.0 1.0
CA A:ALA321 4.5 39.8 1.0
N A:ALA321 4.5 41.0 1.0
CB A:CYS320 4.8 43.7 1.0
F30 A:O5B601 4.8 80.2 1.0
CG A:HIS479 4.9 45.7 1.0
CD2 A:TYR502 4.9 44.1 1.0

Fluorine binding site 7 out of 8 in 6u25

Go back to Fluorine Binding Sites List in 6u25
Fluorine binding site 7 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist


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 Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:88.7
occ:1.00
 F32 A:O5B601 0.0 88.7 1.0
C25 A:O5B601 1.3 88.9 1.0
F33 A:O5B601 2.1 93.2 1.0
F31 A:O5B601 2.1 89.7 1.0
C14 A:O5B601 2.4 82.4 1.0
F28 A:O5B601 2.8 81.1 1.0
C26 A:O5B601 2.9 81.3 1.0
C12 A:O5B601 3.1 74.0 1.0
F29 A:O5B601 3.1 80.8 1.0
C11 A:O5B601 3.2 76.5 1.0
CB A:CYS320 3.4 43.7 1.0
F27 A:O5B601 3.5 81.4 1.0
C A:CYS320 4.2 48.0 1.0
F30 A:O5B601 4.2 80.2 1.0
N A:ALA321 4.3 41.0 1.0
CZ3 A:TRP317 4.3 47.2 1.0
CE3 A:TRP317 4.4 46.8 1.0
C13 A:O5B601 4.4 73.7 1.0
CA A:CYS320 4.4 43.0 1.0
C10 A:O5B601 4.5 74.4 1.0
OH A:TYR502 4.6 39.7 1.0
O A:CYS320 4.6 50.0 1.0
SG A:CYS320 4.6 48.0 1.0
O A:TRP317 4.8 50.1 1.0
CH2 A:TRP317 4.8 47.8 1.0
CA A:ALA321 4.8 39.8 1.0
NE2 A:HIS479 4.9 46.3 1.0
CD2 A:HIS479 4.9 46.9 1.0
CD2 A:LEU391 5.0 52.9 1.0

Fluorine binding site 8 out of 8 in 6u25

Go back to Fluorine Binding Sites List in 6u25
Fluorine binding site 8 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist


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 Rar-Related Orphan Receptor C (Nhis- Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:93.2
occ:1.00
 F33 A:O5B601 0.0 93.2 1.0
C25 A:O5B601 1.3 88.9 1.0
F32 A:O5B601 2.1 88.7 1.0
F31 A:O5B601 2.1 89.7 1.0
C14 A:O5B601 2.4 82.4 1.0
F27 A:O5B601 2.6 81.4 1.0
F29 A:O5B601 2.7 80.8 1.0
CD2 A:HIS479 2.9 46.9 1.0
C26 A:O5B601 3.0 81.3 1.0
NE2 A:HIS479 3.1 46.3 1.0
OH A:TYR502 3.6 39.7 1.0
CZ3 A:TRP317 3.7 47.2 1.0
C11 A:O5B601 3.7 76.5 1.0
F28 A:O5B601 3.7 81.1 1.0
CH2 A:TRP317 4.0 47.8 1.0
CG A:HIS479 4.1 45.7 1.0
F30 A:O5B601 4.1 80.2 1.0
C12 A:O5B601 4.3 74.0 1.0
CE1 A:HIS479 4.4 46.2 1.0
CE3 A:TRP317 4.5 46.8 1.0
CD2 A:LEU396 4.7 58.5 1.0
CZ A:TYR502 4.7 47.1 1.0
C10 A:O5B601 4.9 74.4 1.0
CE2 A:TYR502 4.9 44.5 1.0
CD2 A:LEU324 4.9 52.4 1.0
ND1 A:HIS479 4.9 47.6 1.0
CZ2 A:TRP317 5.0 47.4 1.0

Reference:

D.Marcoux, J.J.Duan, Q.Shi, R.J.Cherney, A.S.Srivastava, L.Cornelius, D.G.Batt, Q.Liu, M.Beaudoin-Bertrand, C.A.Weigelt, P.Khandelwal, S.Vishwakrishnan, K.Selvakumar, A.Karmakar, A.K.Gupta, M.Basha, S.Ramlingam, N.Manjunath, S.Vanteru, S.Karmakar, N.Maddala, M.Vetrichelvan, A.Gupta, R.A.Rampulla, A.Mathur, S.Yip, P.Li, D.R.Wu, J.Khan, M.Ruzanov, J.S.Sack, J.Wang, M.Yarde, M.E.Cvijic, S.Li, D.J.Shuster, V.Borowski, J.H.Xie, K.W.Mcintyre, M.T.Obermeier, A.Fura, K.Stefanski, G.Cornelius, J.Hynes Jr., J.A.Tino, J.E.Macor, L.Salter-Cid, R.Denton, Q.Zhao, P.H.Carter, T.G.M.Dhar. Rationally Designed, Conformationally Constrained Inverse Agonists of Ror Gamma T-Identification of A Potent, Selective Series with Biologic-Like in Vivo Efficacy. J.Med.Chem. V. 62 9931 2019.
ISSN: ISSN 0022-2623
PubMed: 31638797
DOI: 10.1021/ACS.JMEDCHEM.9B01369
Page generated: Fri Aug 2 02:16:31 2024

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