Atomistry » Fluorine » PDB 6vix-6w0z » 6vqf
Atomistry »
  Fluorine »
    PDB 6vix-6w0z »
      6vqf »

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

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 An Inverse Agonist, PDB code: 6vqf was solved by J.S.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 57.00 / 2.00
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 61.507, 61.507, 157.911, 90.00, 90.00, 90.00
R / Rfree (%) 20.4 / 24.1

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 An Inverse Agonist (pdb code 6vqf). 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 An Inverse Agonist, PDB code: 6vqf:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 6vqf

Go back to Fluorine Binding Sites List in 6vqf
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 An 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 An Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:50.9
occ:1.00
F15 A:R7V601 0.0 50.9 1.0
C14 A:R7V601 1.4 50.3 1.0
C35 A:R7V601 2.3 50.3 1.0
C42 A:R7V601 2.3 50.9 1.0
C6 A:R7V601 2.4 48.4 1.0
F45 A:R7V601 2.6 51.0 1.0
F37 A:R7V601 2.6 50.4 0.5
C5 A:R7V601 2.8 47.5 1.0
F36 A:R7V601 2.8 50.3 0.5
F44 A:R7V601 2.9 51.0 1.0
CD2 A:HIS479 3.4 36.8 1.0
F43 A:R7V601 3.5 51.4 1.0
F38 A:R7V601 3.5 50.1 0.5
C1 A:R7V601 3.6 47.9 1.0
CG A:HIS479 4.0 35.8 1.0
NE2 A:HIS479 4.0 36.8 1.0
CD2 A:LEU396 4.1 38.0 1.0
C4 A:R7V601 4.2 47.4 1.0
CD1 A:ILE400 4.2 38.4 1.0
CB A:HIS479 4.4 34.0 1.0
CE1 A:HIS479 4.7 37.0 1.0
C2 A:R7V601 4.7 47.7 1.0
CG A:LEU396 4.7 37.7 1.0
ND1 A:HIS479 4.7 37.0 1.0
CD2 A:LEU324 4.8 34.0 1.0
C3 A:R7V601 5.0 47.7 1.0

Fluorine binding site 2 out of 8 in 6vqf

Go back to Fluorine Binding Sites List in 6vqf
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 An 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 An Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:49.8
occ:1.00
F31 A:R7V601 0.0 49.8 1.0
C19 A:R7V601 1.4 49.7 1.0
C18 A:R7V601 2.3 49.6 1.0
C20 A:R7V601 2.3 49.8 1.0
CD1 A:ILE397 3.3 39.5 1.0
C17 A:R7V601 3.6 49.4 1.0
C21 A:R7V601 3.6 49.7 1.0
CE1 A:PHE401 3.7 35.5 1.0
CG2 A:ILE400 3.8 35.8 1.0
CD1 A:PHE401 4.1 34.9 1.0
C16 A:R7V601 4.1 49.6 1.0
CG2 A:ILE397 4.1 37.0 1.0
CD2 A:PHE388 4.2 37.3 1.0
CE2 A:PHE388 4.2 38.2 1.0
CD1 A:ILE400 4.2 38.4 1.0
CB A:ILE400 4.3 35.5 1.0
F45 A:R7V601 4.3 51.0 1.0
CA A:ILE397 4.4 36.0 1.0
CG A:PHE388 4.5 37.0 1.0
CG1 A:ILE397 4.5 38.0 1.0
CZ A:PHE388 4.5 38.3 1.0
CB A:ILE397 4.5 36.7 1.0
O A:ILE397 4.7 36.7 1.0
F43 A:R7V601 4.8 51.4 1.0
CD1 A:PHE388 4.8 38.0 1.0
CE1 A:PHE388 4.8 38.5 1.0
CZ A:PHE401 4.9 35.4 1.0
C10 A:R7V601 4.9 47.2 1.0
CG1 A:ILE400 4.9 36.9 1.0
C5 A:R7V601 4.9 47.5 1.0
C4 A:R7V601 5.0 47.4 1.0

Fluorine binding site 3 out of 8 in 6vqf

Go back to Fluorine Binding Sites List in 6vqf
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 An 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 An Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:50.3
occ:0.50
F36 A:R7V601 0.0 50.3 0.5
C35 A:R7V601 1.3 50.3 1.0
F37 A:R7V601 2.1 50.4 0.5
F38 A:R7V601 2.1 50.1 0.5
C14 A:R7V601 2.4 50.3 1.0
F15 A:R7V601 2.8 50.9 1.0
C6 A:R7V601 2.9 48.4 1.0
NE2 A:HIS479 3.0 36.8 1.0
C1 A:R7V601 3.0 47.9 1.0
CD2 A:LEU324 3.3 34.0 1.0
CD2 A:HIS479 3.5 36.8 1.0
OH A:TYR502 3.5 40.1 1.0
CE2 A:TYR502 3.7 38.2 1.0
C42 A:R7V601 3.8 50.9 1.0
CE1 A:HIS479 3.9 37.0 1.0
F44 A:R7V601 4.1 51.0 1.0
CZ A:TYR502 4.1 38.8 1.0
C5 A:R7V601 4.1 47.5 1.0
C2 A:R7V601 4.2 47.7 1.0
CB A:LEU324 4.3 33.2 1.0
F43 A:R7V601 4.3 51.4 1.0
CG A:LEU324 4.4 34.0 1.0
CG A:HIS479 4.5 35.8 1.0
ND1 A:HIS479 4.7 37.0 1.0
CA A:ALA321 4.7 33.2 1.0
O A:CYS320 4.8 36.0 1.0
F45 A:R7V601 4.8 51.0 1.0
C A:CYS320 4.8 35.3 1.0
CZ3 A:TRP317 4.8 34.7 1.0
N A:ALA321 4.8 34.4 1.0
CD2 A:TYR502 4.9 37.6 1.0

Fluorine binding site 4 out of 8 in 6vqf

Go back to Fluorine Binding Sites List in 6vqf
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 An 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 An Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:50.4
occ:0.50
F37 A:R7V601 0.0 50.4 0.5
C35 A:R7V601 1.3 50.3 1.0
F36 A:R7V601 2.1 50.3 0.5
F38 A:R7V601 2.1 50.1 0.5
C14 A:R7V601 2.4 50.3 1.0
F44 A:R7V601 2.6 51.0 1.0
F15 A:R7V601 2.6 50.9 1.0
CD2 A:HIS479 2.9 36.8 1.0
C42 A:R7V601 3.0 50.9 1.0
NE2 A:HIS479 3.1 36.8 1.0
CZ3 A:TRP317 3.4 34.7 1.0
OH A:TYR502 3.7 40.1 1.0
CH2 A:TRP317 3.7 35.0 1.0
C6 A:R7V601 3.7 48.4 1.0
F43 A:R7V601 3.8 51.4 1.0
F45 A:R7V601 4.0 51.0 1.0
CG A:HIS479 4.1 35.8 1.0
CE3 A:TRP317 4.2 33.7 1.0
C1 A:R7V601 4.3 47.9 1.0
CE1 A:HIS479 4.4 37.0 1.0
CD2 A:LEU396 4.5 38.0 1.0
CZ2 A:TRP317 4.7 35.1 1.0
CZ A:TYR502 4.8 38.8 1.0
C5 A:R7V601 4.9 47.5 1.0
ND1 A:HIS479 4.9 37.0 1.0
CB A:HIS479 5.0 34.0 1.0

Fluorine binding site 5 out of 8 in 6vqf

Go back to Fluorine Binding Sites List in 6vqf
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 An 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 An Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:50.1
occ:0.50
F38 A:R7V601 0.0 50.1 0.5
C35 A:R7V601 1.3 50.3 1.0
F37 A:R7V601 2.1 50.4 0.5
F36 A:R7V601 2.1 50.3 0.5
C14 A:R7V601 2.4 50.3 1.0
C42 A:R7V601 3.0 50.9 1.0
F43 A:R7V601 3.0 51.4 1.0
C1 A:R7V601 3.0 47.9 1.0
F44 A:R7V601 3.0 51.0 1.0
C6 A:R7V601 3.1 48.4 1.0
CB A:CYS320 3.5 36.0 1.0
F15 A:R7V601 3.5 50.9 1.0
CZ3 A:TRP317 4.0 34.7 1.0
CE3 A:TRP317 4.1 33.7 1.0
C A:CYS320 4.2 35.3 1.0
N A:ALA321 4.2 34.4 1.0
F45 A:R7V601 4.3 51.0 1.0
C2 A:R7V601 4.3 47.7 1.0
OH A:TYR502 4.4 40.1 1.0
CA A:CYS320 4.5 34.7 1.0
C5 A:R7V601 4.5 47.5 1.0
O A:CYS320 4.6 36.0 1.0
CH2 A:TRP317 4.6 35.0 1.0
NE2 A:HIS479 4.6 36.8 1.0
CA A:ALA321 4.7 33.2 1.0
CD2 A:HIS479 4.8 36.8 1.0
SG A:CYS320 4.8 42.1 1.0
CD2 A:TRP317 4.9 33.5 1.0
O A:TRP317 5.0 33.7 1.0

Fluorine binding site 6 out of 8 in 6vqf

Go back to Fluorine Binding Sites List in 6vqf
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 An 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 An Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:51.4
occ:1.00
F43 A:R7V601 0.0 51.4 1.0
C42 A:R7V601 1.3 50.9 1.0
F45 A:R7V601 2.1 51.0 1.0
F44 A:R7V601 2.1 51.0 1.0
C14 A:R7V601 2.4 50.3 1.0
C6 A:R7V601 2.8 48.4 1.0
F38 A:R7V601 3.0 50.1 0.5
C35 A:R7V601 3.2 50.3 1.0
CD1 A:LEU391 3.3 36.1 1.0
C1 A:R7V601 3.3 47.9 1.0
C18 A:R7V601 3.5 49.6 1.0
F15 A:R7V601 3.5 50.9 1.0
C5 A:R7V601 3.5 47.5 1.0
F37 A:R7V601 3.8 50.4 0.5
CD1 A:ILE397 3.9 39.5 1.0
C17 A:R7V601 3.9 49.4 1.0
CB A:CYS320 4.1 36.0 1.0
SG A:CYS320 4.3 42.1 1.0
C2 A:R7V601 4.3 47.7 1.0
F36 A:R7V601 4.3 50.3 0.5
C4 A:R7V601 4.5 47.4 1.0
C19 A:R7V601 4.5 49.7 1.0
CG A:LEU391 4.7 35.8 1.0
F31 A:R7V601 4.8 49.8 1.0
C3 A:R7V601 4.8 47.7 1.0
CD2 A:LEU391 4.9 34.9 1.0

Fluorine binding site 7 out of 8 in 6vqf

Go back to Fluorine Binding Sites List in 6vqf
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 An 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 An Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:51.0
occ:1.00
F44 A:R7V601 0.0 51.0 1.0
C42 A:R7V601 1.3 50.9 1.0
F45 A:R7V601 2.1 51.0 1.0
F43 A:R7V601 2.1 51.4 1.0
C14 A:R7V601 2.4 50.3 1.0
F37 A:R7V601 2.6 50.4 0.5
C35 A:R7V601 2.8 50.3 1.0
F15 A:R7V601 2.9 50.9 1.0
F38 A:R7V601 3.0 50.1 0.5
CD2 A:LEU396 3.6 38.0 1.0
C6 A:R7V601 3.7 48.4 1.0
SG A:CYS393 3.8 45.1 1.0
CD1 A:LEU391 4.0 36.1 1.0
F36 A:R7V601 4.1 50.3 0.5
CH2 A:TRP317 4.3 35.0 1.0
CG A:LEU396 4.4 37.7 1.0
C5 A:R7V601 4.5 47.5 1.0
CD1 A:ILE397 4.5 39.5 1.0
C1 A:R7V601 4.5 47.9 1.0
CZ3 A:TRP317 4.6 34.7 1.0
CZ2 A:TRP317 4.7 35.1 1.0
CD2 A:HIS479 4.8 36.8 1.0

Fluorine binding site 8 out of 8 in 6vqf

Go back to Fluorine Binding Sites List in 6vqf
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 An 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 An Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:51.0
occ:1.00
F45 A:R7V601 0.0 51.0 1.0
C42 A:R7V601 1.3 50.9 1.0
F44 A:R7V601 2.1 51.0 1.0
F43 A:R7V601 2.1 51.4 1.0
C14 A:R7V601 2.4 50.3 1.0
F15 A:R7V601 2.6 50.9 1.0
C6 A:R7V601 3.1 48.4 1.0
C5 A:R7V601 3.2 47.5 1.0
CD1 A:ILE400 3.2 38.4 1.0
CD1 A:ILE397 3.6 39.5 1.0
C35 A:R7V601 3.7 50.3 1.0
CD2 A:LEU396 3.9 38.0 1.0
CG A:LEU396 4.0 37.7 1.0
F37 A:R7V601 4.0 50.4 0.5
C18 A:R7V601 4.0 49.6 1.0
C1 A:R7V601 4.2 47.9 1.0
F38 A:R7V601 4.3 50.1 0.5
F31 A:R7V601 4.3 49.8 1.0
C4 A:R7V601 4.4 47.4 1.0
C19 A:R7V601 4.6 49.7 1.0
CG1 A:ILE400 4.6 36.9 1.0
CD1 A:LEU391 4.7 36.1 1.0
CG1 A:ILE397 4.8 38.0 1.0
F36 A:R7V601 4.8 50.3 0.5
C17 A:R7V601 4.8 49.4 1.0
CD1 A:LEU396 4.9 38.7 1.0
SG A:CYS393 4.9 45.1 1.0

Reference:

R.J.Cherney, L.A.M.Cornelius, A.Srivastana, C.A.Weigelt, D.Marcoux, J.J.W.Duan, Q.Shi, D.G.Batt, Q.Liu, S.Yip, D.R.Wu, M.Ruzanov, J.S.Sack, J.Wang, M.Yarde, M.E.Cvijic, A.Mathur, S.Li, D.Shuster, V.Borowski, J.Xie, K.W.Mcintyre, M.Obermeier, A.Fura, K.Stefanski, G.Cornelius, J.A.Tino, J.E.Macor, L.Salter-Cid, R.Denton, Q.Zhao, P.H.Carter, T.G.M.Dhar. Discovery of Bms-986251: A Clinically Viable, Potent and Selective Rorgt Inverse Agonist Acs Med.Chem.Lett. 2020.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.0C00063
Page generated: Fri Aug 2 03:12:19 2024

Last articles

Cl in 3U7Y
Cl in 3U78
Cl in 3U5K
Cl in 3U69
Cl in 3U5W
Cl in 3U5Y
Cl in 3U5U
Cl in 3U33
Cl in 3U5L
Cl in 3U57
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy