Atomistry » Chlorine » PDB 3g72-3gjd » 3gd2
Atomistry »
  Chlorine »
    PDB 3g72-3gjd »
      3gd2 »

Chlorine in PDB 3gd2: Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr)

Protein crystallography data

The structure of Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr), PDB code: 3gd2 was solved by K.P.Madauss, S.P.Williams, D.N.Deaton, G.B.Wisely, R.B.Mcfadyen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.89 / 3.20
Space group F 2 3
Cell size a, b, c (Å), α, β, γ (°) 158.749, 158.749, 158.749, 90.00, 90.00, 90.00
R / Rfree (%) 23.8 / 29.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr) (pdb code 3gd2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr), PDB code: 3gd2:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 3gd2

Go back to Chlorine Binding Sites List in 3gd2
Chlorine binding site 1 out of 3 in the Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:78.1
occ:1.00
CL38 A:7081 0.0 78.1 1.0
C37 A:7081 1.8 77.7 1.0
C39 A:7081 2.7 77.5 1.0
C25 A:7081 2.8 78.1 1.0
C27 A:7081 2.9 80.3 1.0
C26 A:7081 3.3 78.0 1.0
CG A:HIS294 3.5 66.1 1.0
CB A:HIS294 3.5 65.7 1.0
ND1 A:HIS294 3.6 66.8 1.0
C22 A:7081 4.0 77.3 1.0
C24 A:7081 4.1 77.9 1.0
CD2 A:HIS294 4.2 67.5 1.0
O A:MET328 4.2 64.4 1.0
C28 A:7081 4.2 80.7 1.0
CE1 A:HIS294 4.3 67.3 1.0
CB A:MET328 4.3 63.4 1.0
CG A:MET328 4.3 63.0 1.0
CA A:MET328 4.3 63.4 1.0
O A:MET290 4.4 64.4 1.0
CB A:ARG331 4.4 68.7 1.0
CG A:ARG331 4.5 68.7 1.0
C33 A:7081 4.5 81.1 1.0
C23 A:7081 4.5 77.8 1.0
NE2 A:HIS294 4.6 67.6 1.0
C A:MET328 4.8 64.0 1.0
C A:MET290 4.8 64.7 1.0
CA A:HIS294 4.9 65.8 1.0

Chlorine binding site 2 out of 3 in 3gd2

Go back to Chlorine Binding Sites List in 3gd2
Chlorine binding site 2 out of 3 in the Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:73.6
occ:1.00
CL18 A:7081 0.0 73.6 1.0
C17 A:7081 1.8 73.7 1.0
C16 A:7081 2.7 73.8 1.0
C11 A:7081 2.8 73.7 1.0
O10 A:7081 2.9 74.9 1.0
S9 A:7081 3.3 73.6 1.0
O A:MET328 3.4 64.4 1.0
C8 A:7081 3.6 73.3 1.0
C A:MET328 3.6 64.0 1.0
OG A:SER332 3.6 69.5 1.0
N A:PHE329 3.8 64.7 1.0
CA A:PHE329 3.9 65.2 1.0
OH A:TYR369 3.9 79.6 1.0
C22 A:7081 4.0 77.3 1.0
CB A:MET328 4.0 63.4 1.0
O21 A:7081 4.0 76.5 1.0
C15 A:7081 4.0 73.8 1.0
C12 A:7081 4.1 73.6 1.0
C39 A:7081 4.1 77.5 1.0
CG A:PHE329 4.3 65.6 1.0
CD2 A:PHE329 4.4 66.1 1.0
CB A:SER332 4.4 69.8 1.0
C23 A:7081 4.4 77.8 1.0
CA A:MET328 4.5 63.4 1.0
C14 A:7081 4.6 73.7 1.0
C20 A:7081 4.6 74.8 1.0
CD1 A:PHE329 4.7 65.8 1.0
CE2 A:PHE329 4.7 66.3 1.0
CB A:PHE329 4.7 65.5 1.0
C37 A:7081 4.7 77.7 1.0
C7 A:7081 4.8 73.2 1.0
C24 A:7081 4.9 77.9 1.0
CE1 A:PHE329 5.0 65.9 1.0
C A:PHE329 5.0 65.6 1.0
CZ A:PHE329 5.0 66.2 1.0

Chlorine binding site 3 out of 3 in 3gd2

Go back to Chlorine Binding Sites List in 3gd2
Chlorine binding site 3 out of 3 in the Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:74.0
occ:1.00
CL13 A:7081 0.0 74.0 1.0
C12 A:7081 1.8 73.6 1.0
C11 A:7081 2.7 73.7 1.0
C14 A:7081 2.8 73.7 1.0
S9 A:7081 3.1 73.6 1.0
CE2 A:TYR361 3.6 81.8 1.0
C7 A:7081 3.8 73.2 1.0
C19 A:7081 3.9 73.9 1.0
CH2 A:TRP454 3.9 65.9 1.0
CD1 A:ILE357 3.9 82.1 1.0
C17 A:7081 4.0 73.7 1.0
C15 A:7081 4.0 73.8 1.0
CZ2 A:TRP454 4.1 65.6 1.0
CE A:MET365 4.1 78.6 1.0
N6 A:7081 4.1 73.0 1.0
C8 A:7081 4.2 73.3 1.0
CD2 A:TYR361 4.3 81.5 1.0
C4 A:7081 4.3 73.0 1.0
C20 A:7081 4.4 74.8 1.0
O5 A:7081 4.4 73.6 1.0
C3 A:7081 4.5 72.3 1.0
C16 A:7081 4.6 73.8 1.0
CZ A:TYR361 4.6 82.1 1.0
OH A:TYR361 4.7 81.9 1.0
O10 A:7081 4.7 74.9 1.0
CG2 A:ILE357 4.8 81.7 1.0

Reference:

J.Y.Bass, R.D.Caldwell, J.A.Caravella, L.Chen, K.L.Creech, D.N.Deaton, K.P.Madauss, H.B.Marr, R.B.Mcfadyen, A.B.Miller, D.J.Parks, D.Todd, S.P.Williams, G.B.Wisely. Substituted Isoxazole Analogs of Farnesoid X Receptor (Fxr) Agonist GW4064. Bioorg.Med.Chem.Lett. V. 19 2969 2009.
ISSN: ISSN 0960-894X
PubMed: 19410460
DOI: 10.1016/J.BMCL.2009.04.047
Page generated: Sat Dec 12 09:44:04 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy