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Fluorine in PDB 4wlb: Crystal Structure of Rorc in Complex with A Partial Inverse Agonist Compound

Protein crystallography data

The structure of Crystal Structure of Rorc in Complex with A Partial Inverse Agonist Compound, PDB code: 4wlb was solved by G.Boenig, S.G.Hymowitz, J.R.Kiefer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.04 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.787, 86.258, 91.854, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 22.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Rorc in Complex with A Partial Inverse Agonist Compound (pdb code 4wlb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Rorc in Complex with A Partial Inverse Agonist Compound, PDB code: 4wlb:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4wlb

Go back to Fluorine Binding Sites List in 4wlb
Fluorine binding site 1 out of 2 in the Crystal Structure of Rorc in Complex with A Partial Inverse Agonist Compound


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 Rorc in Complex with A Partial Inverse Agonist Compound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:27.5
occ:1.00
F13 A:3QQ601 0.0 27.5 1.0
C10 A:3QQ601 1.4 27.2 1.0
C9 A:3QQ601 2.4 23.1 1.0
C11 A:3QQ601 2.4 23.0 1.0
CH2 A:TRP317 3.5 15.8 1.0
CD2 A:HIS479 3.5 15.4 1.0
CD2 A:LEU396 3.6 15.8 1.0
C8 A:3QQ601 3.6 15.8 1.0
C12 A:3QQ601 3.7 24.0 1.0
CZ3 A:TRP317 3.9 13.0 1.0
C7 A:3QQ601 4.1 19.6 1.0
SG A:CYS393 4.2 16.1 1.0
CZ2 A:TRP317 4.2 13.2 1.0
CG A:HIS479 4.3 12.8 1.0
NE2 A:HIS479 4.4 17.9 1.0
CA A:HIS479 4.5 8.1 1.0
CG A:LEU396 4.6 11.0 1.0
CB A:HIS479 4.6 9.4 1.0
O A:HIS479 4.8 8.9 1.0
CB A:ARG482 4.9 12.7 1.0
CE3 A:TRP317 4.9 12.7 1.0

Fluorine binding site 2 out of 2 in 4wlb

Go back to Fluorine Binding Sites List in 4wlb
Fluorine binding site 2 out of 2 in the Crystal Structure of Rorc in Complex with A Partial Inverse Agonist Compound


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 Rorc in Complex with A Partial Inverse Agonist Compound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:34.3
occ:1.00
F13 B:3QQ601 0.0 34.3 1.0
C10 B:3QQ601 1.4 27.8 1.0
C11 B:3QQ601 2.4 26.0 1.0
C9 B:3QQ601 2.4 21.1 1.0
CD2 B:HIS479 3.3 13.1 1.0
CD2 B:LEU396 3.4 12.9 1.0
CH2 B:TRP317 3.6 8.0 1.0
C12 B:3QQ601 3.6 26.1 1.0
C8 B:3QQ601 3.6 23.0 1.0
CZ3 B:TRP317 3.9 16.1 1.0
C7 B:3QQ601 4.1 20.2 1.0
CG B:HIS479 4.2 8.3 1.0
NE2 B:HIS479 4.3 16.3 1.0
SG B:CYS393 4.3 16.0 1.0
CZ2 B:TRP317 4.4 16.4 1.0
CG B:LEU396 4.5 10.4 1.0
CA B:HIS479 4.5 10.2 1.0
CB B:HIS479 4.5 9.6 1.0
O B:HIS479 4.8 11.2 1.0
CE3 B:TRP317 4.9 13.5 1.0
CB B:ARG482 4.9 11.8 1.0

Reference:

M.B.Van Niel, B.P.Fauber, M.Cartwright, S.Gaines, J.C.Killen, O.Rene, S.I.Ward, G.Boenig, Y.Deng, C.Eidenschenk, C.Everett, E.Gancia, A.Ganguli, A.Gobbi, J.Hawkins, A.R.Johnson, J.R.Kiefer, H.La, P.Lockey, M.Norman, W.Ouyang, A.Qin, N.Wakes, B.Waszkowycz, H.Wong. A Reversed Sulfonamide Series of Selective Rorc Inverse Agonists Bioorg.Med.Chem.Lett. 2014.
ISSN: ESSN 1464-3405
DOI: 10.1016/J.BMCL.2014.10.037
Page generated: Thu Aug 1 06:28:06 2024

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