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Fluorine in PDB 2g0h: Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities

Protein crystallography data

The structure of Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities, PDB code: 2g0h was solved by I.L.Lu, Y.H.Peng, C.F.Huang, Y.T.Lin, J.T.A.Hsu, S.Y.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 56.301, 88.897, 58.451, 90.00, 90.80, 90.00
R / Rfree (%) 23.8 / 29.3

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Fluorine atom in the Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities (pdb code 2g0h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 14 binding sites of Fluorine where determined in the Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities, PDB code: 2g0h:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 14 in 2g0h

Go back to Fluorine Binding Sites List in 2g0h
Fluorine binding site 1 out of 14 in the Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F101

b:74.4
occ:1.00
F35 A:SP3101 0.0 74.4 1.0
C32 A:SP3101 1.3 70.2 1.0
C33 A:SP3101 2.3 67.5 1.0
C31 A:SP3101 2.4 69.0 1.0
CE2 A:TYR473 2.9 58.7 1.0
CD1 A:LEU469 3.3 48.9 1.0
CD2 A:LEU465 3.5 72.8 1.0
OH A:TYR473 3.5 54.3 1.0
C34 A:SP3101 3.6 65.0 1.0
C30 A:SP3101 3.6 68.5 1.0
CZ A:TYR473 3.6 58.3 1.0
CD2 A:TYR473 3.8 57.7 1.0
CB A:LEU469 3.9 52.5 1.0
CG A:GLN286 3.9 55.2 1.0
CG A:LEU469 4.0 50.8 1.0
CG A:LEU465 4.0 68.8 1.0
C29 A:SP3101 4.1 66.0 1.0
CD2 A:LEU469 4.3 51.2 1.0
CD A:GLN286 4.6 58.6 1.0
CB A:GLN286 4.7 56.0 1.0
CA A:GLN286 4.7 55.9 1.0
CD2 A:LEU453 4.7 53.0 1.0
CD1 A:LEU465 4.9 69.0 1.0
CE1 A:TYR473 4.9 58.6 1.0

Fluorine binding site 2 out of 14 in 2g0h

Go back to Fluorine Binding Sites List in 2g0h
Fluorine binding site 2 out of 14 in the Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F101

b:64.9
occ:1.00
F28 A:SP3101 0.0 64.9 1.0
C25 A:SP3101 1.3 64.2 1.0
F27 A:SP3101 2.2 65.9 1.0
F26 A:SP3101 2.2 60.3 1.0
C19 A:SP3101 2.3 61.0 1.0
C18 A:SP3101 2.7 61.8 1.0
CG2 A:ILE341 3.2 59.1 1.0
C20 A:SP3101 3.6 59.8 1.0
C17 A:SP3101 4.1 62.2 1.0
CG2 A:VAL339 4.1 57.1 1.0
SG A:CYS285 4.3 51.3 1.0
CB A:ILE341 4.4 59.8 1.0
O A:LEU340 4.4 59.9 1.0
CD1 A:LEU330 4.6 42.6 1.0
CG1 A:VAL339 4.6 55.2 1.0
C15 A:SP3101 4.7 55.9 1.0
CA A:ILE341 4.8 59.5 1.0
CD2 A:LEU330 4.8 41.8 1.0
F23 A:SP3101 4.9 65.9 1.0
C16 A:SP3101 4.9 57.1 1.0

Fluorine binding site 3 out of 14 in 2g0h

Go back to Fluorine Binding Sites List in 2g0h
Fluorine binding site 3 out of 14 in the Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F101

b:60.3
occ:1.00
F26 A:SP3101 0.0 60.3 1.0
C25 A:SP3101 1.3 64.2 1.0
F27 A:SP3101 2.0 65.9 1.0
F28 A:SP3101 2.2 64.9 1.0
C19 A:SP3101 2.4 61.0 1.0
C20 A:SP3101 2.9 59.8 1.0
SG A:CYS285 3.4 51.3 1.0
C18 A:SP3101 3.6 61.8 1.0
SD A:MET364 3.7 56.3 1.0
C15 A:SP3101 4.2 55.9 1.0
CG2 A:ILE341 4.4 59.1 1.0
CG A:MET364 4.5 57.6 1.0
CE A:MET364 4.6 58.9 1.0
C17 A:SP3101 4.7 62.2 1.0
C10 A:SP3101 4.8 67.8 1.0
CG1 A:VAL339 4.9 55.2 1.0
CB A:CYS285 4.9 57.5 1.0
C16 A:SP3101 5.0 57.1 1.0

Fluorine binding site 4 out of 14 in 2g0h

Go back to Fluorine Binding Sites List in 2g0h
Fluorine binding site 4 out of 14 in the Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F101

b:65.9
occ:1.00
F27 A:SP3101 0.0 65.9 1.0
C25 A:SP3101 1.3 64.2 1.0
F26 A:SP3101 2.0 60.3 1.0
F28 A:SP3101 2.2 64.9 1.0
C19 A:SP3101 2.5 61.0 1.0
C20 A:SP3101 3.2 59.8 1.0
C18 A:SP3101 3.4 61.8 1.0
SD A:MET364 3.5 56.3 1.0
CG2 A:VAL339 3.6 57.1 1.0
CG1 A:VAL339 3.7 55.2 1.0
CD2 A:LEU330 3.7 41.8 1.0
CB A:VAL339 4.2 55.6 1.0
CD1 A:LEU330 4.3 42.6 1.0
CG A:LEU330 4.3 42.2 1.0
CE A:MET334 4.4 44.2 1.0
C15 A:SP3101 4.5 55.9 1.0
CG A:MET364 4.5 57.6 1.0
CG2 A:ILE341 4.6 59.1 1.0
C17 A:SP3101 4.7 62.2 1.0
CE A:MET364 4.9 58.9 1.0

Fluorine binding site 5 out of 14 in 2g0h

Go back to Fluorine Binding Sites List in 2g0h
Fluorine binding site 5 out of 14 in the Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F101

b:65.8
occ:1.00
F24 A:SP3101 0.0 65.8 1.0
C21 A:SP3101 1.3 60.5 1.0
F23 A:SP3101 2.1 65.9 1.0
F22 A:SP3101 2.1 60.5 1.0
C17 A:SP3101 2.3 62.2 1.0
C16 A:SP3101 2.7 57.1 1.0
CG2 A:ILE326 3.3 34.1 1.0
C18 A:SP3101 3.4 61.8 1.0
C15 A:SP3101 4.0 55.9 1.0
O A:HOH36 4.2 42.4 1.0
CB A:ALA292 4.4 41.0 1.0
CB A:ILE326 4.4 34.6 1.0
CG1 A:ILE326 4.4 37.0 1.0
NE A:ARG288 4.6 57.4 1.0
C19 A:SP3101 4.6 61.0 1.0
NH2 A:ARG288 4.6 54.4 1.0
CD2 A:LEU330 4.6 41.8 1.0
O14 A:SP3101 4.6 61.5 1.0
CD1 A:LEU330 4.7 42.6 1.0
O A:ILE326 4.8 34.9 1.0
C20 A:SP3101 4.8 59.8 1.0
CD1 A:ILE326 4.8 35.8 1.0
CA A:SER289 4.8 45.3 1.0
OG A:SER289 4.9 47.5 1.0
CA A:ILE326 4.9 34.4 1.0
O A:ARG288 5.0 41.8 1.0
CZ A:ARG288 5.0 55.9 1.0
N A:SER289 5.0 43.6 1.0

Fluorine binding site 6 out of 14 in 2g0h

Go back to Fluorine Binding Sites List in 2g0h
Fluorine binding site 6 out of 14 in the Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F101

b:60.5
occ:1.00
F22 A:SP3101 0.0 60.5 1.0
C21 A:SP3101 1.3 60.5 1.0
F24 A:SP3101 2.1 65.8 1.0
F23 A:SP3101 2.2 65.9 1.0
C17 A:SP3101 2.3 62.2 1.0
C16 A:SP3101 2.9 57.1 1.0
N A:SER289 3.1 43.6 1.0
C A:ARG288 3.2 45.0 1.0
CB A:ARG288 3.3 47.9 1.0
C18 A:SP3101 3.4 61.8 1.0
O A:ARG288 3.4 41.8 1.0
CA A:SER289 3.5 45.3 1.0
NE A:ARG288 3.6 57.4 1.0
OG A:SER289 3.7 47.5 1.0
CG A:ARG288 3.8 52.4 1.0
CA A:ARG288 3.9 47.1 1.0
O A:CYS285 4.0 55.1 1.0
CD A:ARG288 4.1 55.7 1.0
C15 A:SP3101 4.2 55.9 1.0
CB A:SER289 4.2 45.0 1.0
CZ A:ARG288 4.4 55.9 1.0
CB A:ALA292 4.5 41.0 1.0
C19 A:SP3101 4.6 61.0 1.0
NH2 A:ARG288 4.6 54.4 1.0
C A:SER289 4.7 44.3 1.0
C20 A:SP3101 4.9 59.8 1.0
N A:ARG288 4.9 49.2 1.0

Fluorine binding site 7 out of 14 in 2g0h

Go back to Fluorine Binding Sites List in 2g0h
Fluorine binding site 7 out of 14 in the Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F101

b:65.9
occ:1.00
F23 A:SP3101 0.0 65.9 1.0
C21 A:SP3101 1.3 60.5 1.0
F24 A:SP3101 2.1 65.8 1.0
F22 A:SP3101 2.2 60.5 1.0
C17 A:SP3101 2.4 62.2 1.0
C18 A:SP3101 2.8 61.8 1.0
NE A:ARG288 3.0 57.4 1.0
O A:HOH36 3.5 42.4 1.0
NH2 A:ARG288 3.6 54.4 1.0
C16 A:SP3101 3.6 57.1 1.0
CZ A:ARG288 3.8 55.9 1.0
CG A:ARG288 3.9 52.4 1.0
CD A:ARG288 4.0 55.7 1.0
CB A:ARG288 4.2 47.9 1.0
C19 A:SP3101 4.2 61.0 1.0
CD1 A:LEU330 4.4 42.6 1.0
O A:ARG288 4.7 41.8 1.0
C15 A:SP3101 4.7 55.9 1.0
C A:ARG288 4.8 45.0 1.0
F28 A:SP3101 4.9 64.9 1.0
CB A:ALA292 5.0 41.0 1.0

Fluorine binding site 8 out of 14 in 2g0h

Go back to Fluorine Binding Sites List in 2g0h
Fluorine binding site 8 out of 14 in the Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:65.8
occ:1.00
F35 B:SP3201 0.0 65.8 1.0
C32 B:SP3201 1.3 62.1 1.0
C33 B:SP3201 2.4 60.8 1.0
C31 B:SP3201 2.4 58.6 1.0
CD1 B:LEU469 3.2 0.7 1.0
C30 B:SP3201 3.6 58.6 1.0
C34 B:SP3201 3.6 59.8 1.0
CG B:GLN286 3.7 42.7 1.0
CG B:LEU469 3.9 0.3 1.0
CD2 B:LEU469 3.9 0.6 1.0
O B:HOH70 3.9 40.4 1.0
OH B:TYR473 4.1 0.8 1.0
C29 B:SP3201 4.1 61.1 1.0
NE2 B:GLN286 4.2 40.4 1.0
CA B:GLN286 4.4 38.9 1.0
CB B:GLN286 4.5 40.3 1.0
CD B:GLN286 4.5 39.4 1.0
CD2 B:LEU453 5.0 48.4 1.0

Fluorine binding site 9 out of 14 in 2g0h

Go back to Fluorine Binding Sites List in 2g0h
Fluorine binding site 9 out of 14 in the Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:65.7
occ:1.00
F28 B:SP3201 0.0 65.7 1.0
C25 B:SP3201 1.3 67.8 1.0
F27 B:SP3201 2.1 67.7 1.0
F26 B:SP3201 2.3 71.2 1.0
C19 B:SP3201 2.4 65.7 1.0
C18 B:SP3201 2.8 62.9 1.0
CG2 B:ILE341 3.4 30.6 1.0
C20 B:SP3201 3.7 61.5 1.0
C17 B:SP3201 4.2 63.6 1.0
CG1 B:VAL339 4.3 21.2 1.0
CG2 B:VAL339 4.4 19.3 1.0
CD1 B:LEU330 4.6 21.7 1.0
SG B:CYS285 4.6 47.9 1.0
F23 B:SP3201 4.7 70.8 1.0
CB B:ILE341 4.8 30.7 1.0
O B:LEU340 4.8 26.2 1.0
C15 B:SP3201 4.8 62.6 1.0
CB B:VAL339 5.0 25.5 1.0

Fluorine binding site 10 out of 14 in 2g0h

Go back to Fluorine Binding Sites List in 2g0h
Fluorine binding site 10 out of 14 in the Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:71.2
occ:1.00
F26 B:SP3201 0.0 71.2 1.0
C25 B:SP3201 1.3 67.8 1.0
F27 B:SP3201 2.1 67.7 1.0
F28 B:SP3201 2.3 65.7 1.0
C19 B:SP3201 2.4 65.7 1.0
C20 B:SP3201 2.9 61.5 1.0
SG B:CYS285 3.5 47.9 1.0
C18 B:SP3201 3.6 62.9 1.0
CE B:MET364 4.0 29.4 1.0
SD B:MET364 4.1 32.1 1.0
C15 B:SP3201 4.2 62.6 1.0
CG B:MET364 4.5 31.6 1.0
C2 B:SP3201 4.6 49.5 1.0
C10 B:SP3201 4.7 58.0 1.0
CG1 B:VAL339 4.7 21.2 1.0
C17 B:SP3201 4.8 63.6 1.0
CD1 B:LEU353 4.9 22.0 1.0
CD2 B:LEU353 4.9 22.3 1.0

Reference:

I.L.Lu, C.F.Huang, Y.H.Peng, Y.T.Lin, H.P.Hsieh, C.T.Chen, T.W.Lien, H.J.Lee, N.Mahindroo, E.Prakash, A.Yueh, H.Y.Chen, C.M.Goparaju, X.Chen, C.C.Liao, Y.S.Chao, J.T.Hsu, S.Y.Wu. Structure-Based Drug Design of A Novel Family of Ppargamma Partial Agonists: Virtual Screening, X-Ray Crystallography, and in Vitro/in Vivo Biological Activities J.Med.Chem. V. 49 2703 2006.
ISSN: ISSN 0022-2623
PubMed: 16640330
DOI: 10.1021/JM051129S
Page generated: Sun Dec 13 11:36:20 2020

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