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Fluorine in PDB 6gps: Crystal Structure of CCR2A in Complex with Mk-0812

Protein crystallography data

The structure of Crystal Structure of CCR2A in Complex with Mk-0812, PDB code: 6gps was solved by A.Pautsch, G.Schnapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.89 / 3.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 38.500, 61.200, 123.570, 90.00, 97.66, 90.00
R / Rfree (%) 24.3 / 29.6

Other elements in 6gps:

The structure of Crystal Structure of CCR2A in Complex with Mk-0812 also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of CCR2A in Complex with Mk-0812 (pdb code 6gps). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of CCR2A in Complex with Mk-0812, PDB code: 6gps:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6gps

Go back to Fluorine Binding Sites List in 6gps
Fluorine binding site 1 out of 3 in the Crystal Structure of CCR2A in Complex with Mk-0812


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 CCR2A in Complex with Mk-0812 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1102

b:1.0
occ:1.00
F30 A:F7N1102 0.0 1.0 1.0
C29 A:F7N1102 1.3 0.4 1.0
F32 A:F7N1102 2.1 0.9 1.0
F31 A:F7N1102 2.1 0.9 1.0
C17 A:F7N1102 2.4 0.5 1.0
H52 A:F7N1102 2.5 0.7 0.0
HA A:VAL289 2.7 0.0 0.0
HG22 A:VAL289 2.7 0.3 0.0
C18 A:F7N1102 2.8 0.7 1.0
HG1 A:THR292 3.0 0.3 0.0
HG23 A:VAL289 3.3 0.3 0.0
CG2 A:VAL289 3.4 0.3 1.0
CA A:VAL289 3.6 0.1 1.0
C16 A:F7N1102 3.6 0.2 1.0
HD11 A:LEU45 3.7 0.4 0.0
N A:VAL289 3.8 0.9 1.0
O A:GLN288 3.9 1.0 1.0
OG1 A:THR292 3.9 0.3 1.0
C A:GLN288 4.0 0.6 1.0
HB3 A:GLN288 4.0 0.2 0.0
H51 A:F7N1102 4.0 0.2 0.0
HD23 A:LEU44 4.0 1.0 0.0
HG22 A:ILE40 4.0 0.8 0.0
CB A:VAL289 4.1 0.6 1.0
C13 A:F7N1102 4.2 0.0 1.0
HG13 A:VAL289 4.3 0.3 0.0
HG21 A:VAL289 4.3 0.3 0.0
H A:VAL289 4.4 0.9 0.0
HG23 A:VAL37 4.4 0.1 0.0
HB2 A:GLN288 4.5 0.2 0.0
CD1 A:LEU45 4.6 0.4 1.0
HD13 A:LEU45 4.6 0.4 0.0
CB A:GLN288 4.7 0.2 1.0
N15 A:F7N1102 4.7 0.9 1.0
CG1 A:VAL289 4.7 0.3 1.0
C A:VAL289 4.8 0.5 1.0
HD22 A:LEU44 4.8 1.0 0.0
HA2 A:GLY41 4.8 0.8 0.0
CD2 A:LEU44 4.8 1.0 1.0
HB A:THR292 4.9 0.5 0.0
C14 A:F7N1102 4.9 0.6 1.0
O A:VAL289 4.9 0.1 1.0
HD12 A:LEU45 5.0 0.4 0.0
CB A:THR292 5.0 0.5 1.0
CA A:GLN288 5.0 0.9 1.0
HB A:VAL289 5.0 0.6 0.0

Fluorine binding site 2 out of 3 in 6gps

Go back to Fluorine Binding Sites List in 6gps
Fluorine binding site 2 out of 3 in the Crystal Structure of CCR2A in Complex with Mk-0812


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 CCR2A in Complex with Mk-0812 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1102

b:0.9
occ:1.00
F31 A:F7N1102 0.0 0.9 1.0
C29 A:F7N1102 1.3 0.4 1.0
F32 A:F7N1102 2.1 0.9 1.0
F30 A:F7N1102 2.1 1.0 1.0
C17 A:F7N1102 2.4 0.5 1.0
HD11 A:LEU45 2.6 0.4 0.0
HD23 A:LEU44 2.7 1.0 0.0
HG22 A:ILE40 2.7 0.8 0.0
HD13 A:LEU45 2.8 0.4 0.0
HA2 A:GLY41 3.0 0.8 0.0
CD1 A:LEU45 3.1 0.4 1.0
C18 A:F7N1102 3.2 0.7 1.0
C16 A:F7N1102 3.2 0.2 1.0
H52 A:F7N1102 3.3 0.7 0.0
H51 A:F7N1102 3.4 0.2 0.0
HB3 A:LEU44 3.4 0.8 0.0
HD12 A:LEU45 3.5 0.4 0.0
CD2 A:LEU44 3.6 1.0 1.0
HD22 A:LEU44 3.6 1.0 0.0
HG1 A:THR292 3.6 0.3 0.0
CG2 A:ILE40 3.8 0.8 1.0
CA A:GLY41 3.9 0.8 1.0
N A:GLY41 4.1 0.8 1.0
O A:ILE40 4.1 0.0 1.0
C A:ILE40 4.1 0.6 1.0
HG21 A:ILE40 4.2 0.8 0.0
HG23 A:ILE40 4.3 0.8 0.0
CB A:LEU44 4.3 0.8 1.0
HD21 A:LEU44 4.3 1.0 0.0
HA3 A:GLY41 4.4 0.8 0.0
HG22 A:VAL289 4.4 0.3 0.0
C13 A:F7N1102 4.4 0.0 1.0
N15 A:F7N1102 4.4 0.9 1.0
HB A:ILE40 4.4 0.2 0.0
HD22 A:LEU45 4.5 0.7 0.0
CG A:LEU45 4.5 0.3 1.0
H A:GLY41 4.5 0.8 0.0
OG1 A:THR292 4.5 0.3 1.0
HD21 A:LEU45 4.5 0.7 0.0
CG A:LEU44 4.5 0.7 1.0
HB2 A:LEU44 4.6 0.7 0.0
HA A:VAL289 4.6 0.0 0.0
CB A:ILE40 4.7 0.2 1.0
CD2 A:LEU45 4.8 0.7 1.0
HG21 A:THR292 4.8 0.8 0.0
H A:LEU45 4.8 98.0 0.0
HG A:LEU44 4.9 0.7 0.0
C14 A:F7N1102 4.9 0.6 1.0

Fluorine binding site 3 out of 3 in 6gps

Go back to Fluorine Binding Sites List in 6gps
Fluorine binding site 3 out of 3 in the Crystal Structure of CCR2A in Complex with Mk-0812


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 CCR2A in Complex with Mk-0812 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1102

b:0.9
occ:1.00
F32 A:F7N1102 0.0 0.9 1.0
C29 A:F7N1102 1.3 0.4 1.0
F31 A:F7N1102 2.1 0.9 1.0
F30 A:F7N1102 2.1 1.0 1.0
C17 A:F7N1102 2.4 0.5 1.0
H51 A:F7N1102 2.6 0.2 0.0
HG22 A:ILE40 2.7 0.8 0.0
C16 A:F7N1102 2.8 0.2 1.0
HG23 A:VAL37 3.0 0.1 0.0
HB A:ILE40 3.3 0.2 0.0
CG2 A:ILE40 3.6 0.8 1.0
C18 A:F7N1102 3.6 0.7 1.0
O A:VAL37 3.7 0.7 1.0
HG22 A:VAL289 3.7 0.3 0.0
HG21 A:ILE40 3.7 0.8 0.0
HA A:VAL37 3.8 0.9 0.0
HA2 A:GLY41 3.9 0.8 0.0
H52 A:F7N1102 3.9 0.7 0.0
CB A:ILE40 3.9 0.2 1.0
H A:GLY41 4.0 0.8 0.0
CG2 A:VAL37 4.0 0.1 1.0
N A:GLY41 4.0 0.8 1.0
N15 A:F7N1102 4.1 0.9 1.0
HG23 A:VAL289 4.1 0.3 0.0
HG22 A:VAL37 4.2 0.1 0.0
C A:ILE40 4.3 0.6 1.0
CA A:GLY41 4.4 0.8 1.0
CG2 A:VAL289 4.4 0.3 1.0
HG23 A:ILE40 4.5 0.8 0.0
HA3 A:GLY41 4.5 0.8 0.0
HD11 A:LEU45 4.5 0.4 0.0
HD23 A:LEU44 4.6 1.0 0.0
HB3 A:GLN288 4.6 0.2 0.0
C A:VAL37 4.6 0.4 1.0
CA A:VAL37 4.6 0.9 1.0
HA A:VAL289 4.6 0.0 0.0
HG21 A:VAL37 4.7 0.1 0.0
HD13 A:LEU45 4.7 0.4 0.0
C13 A:F7N1102 4.7 0.0 1.0
CA A:ILE40 4.7 0.1 1.0
O A:ILE40 4.8 0.0 1.0
HD13 A:ILE40 4.8 0.9 0.0
HD22 A:LEU44 4.9 1.0 0.0
C14 A:F7N1102 4.9 0.6 1.0
CB A:VAL37 4.9 0.2 1.0
HG1 A:THR292 4.9 0.3 0.0
HB2 A:GLN288 5.0 0.2 0.0
HD12 A:ILE40 5.0 0.9 0.0

Reference:

A.K.Apel, R.K.Y.Cheng, C.S.Tautermann, M.Brauchle, C.Y.Huang, A.Pautsch, M.Hennig, H.Nar, G.Schnapp. Crystal Structure of Cc Chemokine Receptor 2A in Complex with An Orthosteric Antagonist Provides Insights For the Design of Selective Antagonists. Structure V. 27 427 2019.
ISSN: ISSN 1878-4186
PubMed: 30581043
DOI: 10.1016/J.STR.2018.10.027
Page generated: Tue Jul 15 11:56:58 2025

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