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Fluorine in PDB 5t1a: Structure of Cc Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists

Enzymatic activity of Structure of Cc Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists

All present enzymatic activity of Structure of Cc Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists:
3.2.1.17;

Protein crystallography data

The structure of Structure of Cc Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists, PDB code: 5t1a was solved by Y.Zheng, L.Qin, N.V.Ortiz Zacarias, H.De Vries, G.W.Han, M.Gustavsson, M.Dabros, C.Zhao, R.J.Cherney, P.Carter, D.Stamos, R.Abagyan, V.Cherezov, R.C.Stevens, A.P.Ijzerman, L.H.Heitman, A.Tebben, I.Kufareva, T.M.Handel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.32 / 2.81
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 59.230, 64.690, 169.980, 90.00, 90.00, 90.00
R / Rfree (%) 23.4 / 27.4

Other elements in 5t1a:

The structure of Structure of Cc Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists also contains other interesting chemical elements:

Chlorine (Cl) 1 atom
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Cc Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists (pdb code 5t1a). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of Cc Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists, PDB code: 5t1a:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5t1a

Go back to Fluorine Binding Sites List in 5t1a
Fluorine binding site 1 out of 4 in the Structure of Cc Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Cc Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:41.0
occ:1.00
 F32 A:73R1201 0.0 41.0 1.0
CAP A:73R1201 1.4 40.4 1.0
F34 A:73R1201 2.2 40.6 1.0
F33 A:73R1201 2.2 40.3 1.0
C12 A:73R1201 2.3 39.7 1.0
C9 A:73R1201 2.7 39.6 1.0
C13 A:73R1201 3.6 40.2 1.0
CG2 A:ILE40 4.0 58.2 1.0
C8 A:73R1201 4.1 42.2 1.0
CD2 A:LEU44 4.4 43.5 1.0
CB A:ILE40 4.5 58.8 1.0
N A:GLY41 4.6 53.9 1.0
CA A:GLY41 4.7 50.5 1.0
CD1 A:LEU45 4.8 37.4 1.0
C2 A:73R1201 4.8 40.8 1.0
C A:ILE40 4.8 56.4 1.0
CG2 A:VAL289 4.8 32.5 1.0
C1 A:73R1201 4.9 42.3 1.0

Fluorine binding site 2 out of 4 in 5t1a

Go back to Fluorine Binding Sites List in 5t1a
Fluorine binding site 2 out of 4 in the Structure of Cc Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Cc Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:40.3
occ:1.00
 F33 A:73R1201 0.0 40.3 1.0
CAP A:73R1201 1.4 40.4 1.0
F34 A:73R1201 2.2 40.6 1.0
F32 A:73R1201 2.2 41.0 1.0
C12 A:73R1201 2.4 39.7 1.0
C13 A:73R1201 2.9 40.2 1.0
CG2 A:VAL289 3.3 32.5 1.0
C9 A:73R1201 3.5 39.6 1.0
CA A:VAL289 3.6 30.2 1.0
CB A:VAL289 3.9 31.7 1.0
N A:VAL289 4.0 44.2 1.0
OG1 A:THR292 4.0 34.2 1.0
C2 A:73R1201 4.3 40.8 1.0
C A:GLN288 4.4 44.0 1.0
CG1 A:VAL289 4.4 30.2 1.0
O A:GLN288 4.4 42.6 1.0
CB A:THR292 4.6 33.9 1.0
C8 A:73R1201 4.7 42.2 1.0
C A:VAL289 4.8 28.6 1.0
O A:VAL289 4.9 28.0 1.0
CB A:GLN288 4.9 47.1 1.0
CG2 A:THR292 5.0 32.4 1.0
C1 A:73R1201 5.0 42.3 1.0

Fluorine binding site 3 out of 4 in 5t1a

Go back to Fluorine Binding Sites List in 5t1a
Fluorine binding site 3 out of 4 in the Structure of Cc Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Cc Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:40.6
occ:1.00
 F34 A:73R1201 0.0 40.6 1.0
CAP A:73R1201 1.3 40.4 1.0
F32 A:73R1201 2.2 41.0 1.0
F33 A:73R1201 2.2 40.3 1.0
C12 A:73R1201 2.4 39.7 1.0
C13 A:73R1201 3.1 40.2 1.0
CD1 A:LEU45 3.2 37.4 1.0
C9 A:73R1201 3.4 39.6 1.0
CD2 A:LEU44 3.4 43.5 1.0
OG1 A:THR292 4.1 34.2 1.0
CG2 A:THR292 4.3 32.4 1.0
C2 A:73R1201 4.4 40.8 1.0
CG A:LEU44 4.4 43.9 1.0
C8 A:73R1201 4.6 42.2 1.0
CG A:LEU45 4.6 36.6 1.0
CB A:THR292 4.6 33.9 1.0
CB A:LEU44 4.9 45.5 1.0
C1 A:73R1201 5.0 42.3 1.0

Fluorine binding site 4 out of 4 in 5t1a

Go back to Fluorine Binding Sites List in 5t1a
Fluorine binding site 4 out of 4 in the Structure of Cc Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Cc Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1202

b:26.0
occ:1.00
 F A:VT51202 0.0 26.0 1.0
C17 A:VT51202 1.3 25.1 1.0
C12 A:VT51202 2.4 24.9 1.0
C16 A:VT51202 2.4 23.9 1.0
N A:VT51202 2.8 25.1 1.0
O1 A:VT51202 2.9 29.1 1.0
C4 A:VT51202 3.0 27.4 1.0
CD1 A:TYR305 3.5 22.4 1.0
C13 A:VT51202 3.6 25.1 1.0
C15 A:VT51202 3.6 23.6 1.0
C6 A:VT51202 3.8 22.5 1.0
CG A:TYR305 3.9 23.4 1.0
C5 A:VT51202 4.0 25.7 1.0
CG1 A:VAL244 4.0 23.5 1.0
C7 A:VT51202 4.0 20.9 1.0
CE1 A:TYR305 4.0 23.8 1.0
C14 A:VT51202 4.1 24.5 1.0
CB A:PHE312 4.1 33.5 1.0
CB A:TYR305 4.1 24.4 1.0
C3 A:VT51202 4.2 29.5 1.0
CA A:TYR305 4.4 22.0 1.0
CA A:GLY309 4.4 34.1 1.0
C8 A:VT51202 4.5 18.2 1.0
C2 A:VT51202 4.6 28.8 1.0
CD2 A:TYR305 4.7 24.5 1.0
CG A:PHE312 4.8 33.0 1.0
CZ A:TYR305 4.8 25.6 1.0
CG2 A:VAL244 4.8 25.6 1.0
O A:TYR305 4.9 23.1 1.0
CB A:VAL244 4.9 25.0 1.0

Reference:

Y.Zheng, L.Qin, N.V.Zacarias, H.De Vries, G.W.Han, M.Gustavsson, M.Dabros, C.Zhao, R.J.Cherney, P.Carter, D.Stamos, R.Abagyan, V.Cherezov, R.C.Stevens, A.P.Ijzerman, L.H.Heitman, A.Tebben, I.Kufareva, T.M.Handel. Structure of Cc Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists. Nature V. 540 458 2016.
ISSN: ESSN 1476-4687
PubMed: 27926736
DOI: 10.1038/NATURE20605
Page generated: Thu Aug 1 15:00:19 2024

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