Fluorine in PDB 2ra4: Crystal Structure of Human Monocyte Chemoattractant Protein 4 (Mcp- 4/CCL13)

The structure of Crystal Structure of Human Monocyte Chemoattractant Protein 4 (Mcp- 4/CCL13), PDB code: 2ra4 was solved by J.Lubkowski, C.Barinka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.70
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	74.673, 74.673, 51.650, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 21.6

The binding sites of Fluorine atom in the Crystal Structure of Human Monocyte Chemoattractant Protein 4 (Mcp- 4/CCL13) (pdb code 2ra4). 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 Human Monocyte Chemoattractant Protein 4 (Mcp- 4/CCL13), PDB code: 2ra4:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human Monocyte Chemoattractant Protein 4 (Mcp- 4/CCL13)


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 Human Monocyte Chemoattractant Protein 4 (Mcp- 4/CCL13) within 5.0Å range: probe atom residue distance (Å) B Occ B:F79 b:37.9 occ:1.00 F1 B:TFA79 0.0 37.9 1.0 C2 B:TFA79 1.3 45.3 1.0 F3 B:TFA79 1.9 50.5 1.0 F2 B:TFA79 2.0 52.9 1.0 C1 B:TFA79 2.4 45.0 1.0 OXT B:TFA79 2.8 44.0 0.7 NH2 B:ARG24 3.2 38.4 1.0 O B:TFA79 3.5 44.0 1.0 O B:HOH87 3.7 29.1 1.0 OG1 B:THR44 3.8 28.4 1.0 CE B:LYS48 4.0 35.6 1.0 NZ B:LYS48 4.1 30.8 1.0 CD B:LYS48 4.2 31.7 1.0 CZ B:ARG24 4.2 33.4 1.0 CB B:LYS48 4.2 31.0 1.0 NE B:ARG24 4.3 32.0 1.0 CB B:LEU46 4.4 25.8 1.0 CB B:THR44 4.4 29.3 1.0 CG2 B:THR44 4.4 27.8 1.0 O1 B:SO476 4.4 33.1 0.5 CD1 B:LEU46 4.5 24.9 1.0 CG B:LEU46 4.8 24.5 1.0 CG B:LYS48 4.8 34.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human Monocyte Chemoattractant Protein 4 (Mcp- 4/CCL13)


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 Human Monocyte Chemoattractant Protein 4 (Mcp- 4/CCL13) within 5.0Å range: probe atom residue distance (Å) B Occ B:F79 b:52.9 occ:1.00 F2 B:TFA79 0.0 52.9 1.0 C2 B:TFA79 1.3 45.3 1.0 F1 B:TFA79 2.0 37.9 1.0 F3 B:TFA79 2.2 50.5 1.0 C1 B:TFA79 2.3 45.0 1.0 CG2 B:THR44 2.5 27.8 1.0 OG1 B:THR44 2.8 28.4 1.0 CB B:THR44 2.9 29.3 1.0 OXT B:TFA79 3.0 44.0 0.7 NH2 B:ARG24 3.0 38.4 1.0 O B:TFA79 3.2 44.0 1.0 NE B:ARG24 3.7 32.0 1.0 CB B:LYS48 3.8 31.0 1.0 CZ B:ARG24 3.8 33.4 1.0 CD B:LYS48 4.0 31.7 1.0 CD1 B:ILE20 4.2 36.4 1.0 CA B:THR44 4.4 26.8 1.0 CG B:LYS48 4.5 34.1 1.0 CE B:LYS48 4.6 35.6 1.0 CD1 B:ILE50 4.6 25.2 0.5 CB B:ARG24 4.8 26.6 1.0 NZ B:LYS48 4.8 30.8 1.0 O1 B:SO476 4.9 33.1 0.5 N B:LYS48 4.9 29.1 1.0 CA B:LYS48 4.9 28.7 1.0 O B:ARG24 5.0 26.3 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human Monocyte Chemoattractant Protein 4 (Mcp- 4/CCL13)


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 Human Monocyte Chemoattractant Protein 4 (Mcp- 4/CCL13) within 5.0Å range: probe atom residue distance (Å) B Occ B:F79 b:50.5 occ:1.00 F3 B:TFA79 0.0 50.5 1.0 C2 B:TFA79 1.3 45.3 1.0 F1 B:TFA79 1.9 37.9 1.0 OG1 B:THR44 2.2 28.4 1.0 F2 B:TFA79 2.2 52.9 1.0 C1 B:TFA79 2.4 45.0 1.0 O B:TFA79 2.9 44.0 1.0 CB B:LEU46 3.2 25.8 1.0 CB B:THR44 3.2 29.3 1.0 CB B:LYS48 3.3 31.0 1.0 OXT B:TFA79 3.5 44.0 0.7 CG2 B:THR44 3.7 27.8 1.0 N B:LYS48 3.8 29.1 1.0 CA B:LEU46 3.8 25.3 1.0 N B:LEU46 3.9 25.6 1.0 C B:LEU46 3.9 27.4 1.0 CG B:LEU46 4.0 24.5 1.0 N B:GLY47 4.1 26.2 1.0 CA B:LYS48 4.2 28.7 1.0 CD1 B:LEU46 4.3 24.9 1.0 O B:LEU46 4.3 29.5 1.0 CG B:LYS48 4.5 34.1 1.0 CD B:LYS48 4.5 31.7 1.0 CA B:THR44 4.6 26.8 1.0 CE B:LYS48 4.6 35.6 1.0 C B:THR44 4.7 26.2 1.0 NH2 B:ARG24 4.8 38.4 1.0 C B:GLY47 4.8 30.2 1.0

C.Barinka, A.Prahl, J.Lubkowski. Structure of Human Monocyte Chemoattractant Protein 4 (Mcp-4/CCL13). Acta Crystallogr.,Sect.D V. 64 273 2008.
ISSN: ISSN 0907-4449
PubMed: 18323622
DOI: 10.1107/S0907444907066164