Chlorine in PDB 5uu3: Insulin with Proline Analog Dfp at Position B28 in the R6 State

The structure of Insulin with Proline Analog Dfp at Position B28 in the R6 State, PDB code: 5uu3 was solved by S.A.Lieblich, K.Y.Fang, D.A.Tirrell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.90 / 2.25
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	40.599, 47.425, 78.705, 89.96, 89.93, 73.41
R / Rfree (%)	24.3 / 29.2

The structure of Insulin with Proline Analog Dfp at Position B28 in the R6 State also contains other interesting chemical elements:

Fluorine	(F)	22 atoms
Zinc	(Zn)	4 atoms

The binding sites of Chlorine atom in the Insulin with Proline Analog Dfp at Position B28 in the R6 State (pdb code 5uu3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Insulin with Proline Analog Dfp at Position B28 in the R6 State, PDB code: 5uu3:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Insulin with Proline Analog Dfp at Position B28 in the R6 State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Insulin with Proline Analog Dfp at Position B28 in the R6 State within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl102 b:39.1 occ:1.00 ZN D:ZN101 2.1 35.9 1.0 NE2 H:HIS10 3.4 42.4 1.0 NE2 L:HIS10 3.4 35.6 1.0 NE2 D:HIS10 3.4 37.4 1.0 CD2 D:HIS10 3.8 39.3 1.0 CD2 H:HIS10 3.9 46.4 1.0 CD2 L:HIS10 3.9 35.4 1.0 CB D:LEU6 3.9 53.1 1.0 CB L:LEU6 3.9 44.0 1.0 CB H:LEU6 4.0 46.4 1.0 CD1 D:LEU6 4.1 55.2 1.0 CD1 L:LEU6 4.1 47.6 1.0 CD1 H:LEU6 4.2 48.4 1.0 CE1 H:HIS10 4.5 40.5 1.0 CG D:LEU6 4.5 54.9 1.0 CG L:LEU6 4.6 46.9 1.0 CE1 L:HIS10 4.6 34.5 1.0 CE1 D:HIS10 4.6 35.3 1.0 CG H:LEU6 4.7 47.1 1.0 O L:LEU6 4.9 40.5 1.0 C L:LEU6 4.9 41.7 1.0 C D:LEU6 4.9 52.4 1.0 O D:LEU6 4.9 52.8 1.0 CA L:LEU6 4.9 44.4 1.0 CA D:LEU6 4.9 53.6 1.0 C H:LEU6 5.0 54.0 1.0 O H:LEU6 5.0 51.5 1.0

Chlorine binding site 2 out of 4 in the Insulin with Proline Analog Dfp at Position B28 in the R6 State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Insulin with Proline Analog Dfp at Position B28 in the R6 State within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl101 b:63.9 occ:1.00 ZN B:ZN301 2.1 47.2 1.0 NE2 F:HIS10 3.2 67.1 1.0 NE2 J:HIS10 3.3 57.6 1.0 NE2 B:HIS10 3.6 64.3 1.0 CD2 F:HIS10 3.7 64.7 1.0 CB J:LEU6 3.7 63.6 1.0 CD2 J:HIS10 3.7 56.6 1.0 CB B:LEU6 4.0 82.7 1.0 CD1 J:LEU6 4.0 69.0 1.0 CD1 B:LEU6 4.0 87.5 1.0 CD2 B:HIS10 4.1 66.8 1.0 CE1 F:HIS10 4.3 64.1 1.0 CB F:LEU6 4.3 81.8 1.0 CG J:LEU6 4.4 66.0 1.0 CG B:LEU6 4.5 85.3 1.0 CE1 J:HIS10 4.5 56.4 1.0 O J:LEU6 4.5 57.0 1.0 CD1 F:LEU6 4.6 92.6 1.0 C J:LEU6 4.6 59.1 1.0 CA J:LEU6 4.7 60.9 1.0 CE1 B:HIS10 4.7 61.3 1.0 CD2 J:LEU6 4.8 64.9 1.0 CD2 B:LEU6 4.8 80.7 1.0 CG F:HIS10 5.0 60.0 1.0

Chlorine binding site 3 out of 4 in the Insulin with Proline Analog Dfp at Position B28 in the R6 State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Insulin with Proline Analog Dfp at Position B28 in the R6 State within 5.0Å range: probe atom residue distance (Å) B Occ N:Cl302 b:46.6 occ:1.00 ZN N:ZN301 2.2 38.7 1.0 NE2 R:HIS10 3.3 38.1 1.0 NE2 V:HIS10 3.5 52.6 1.0 NE2 N:HIS10 3.5 39.7 1.0 CB V:LEU6 3.8 68.6 1.0 CD2 R:HIS10 3.9 42.1 1.0 CD2 V:HIS10 3.9 54.5 1.0 CB N:LEU6 4.0 51.2 1.0 CD1 V:LEU6 4.0 70.6 1.0 CB R:LEU6 4.0 50.9 1.0 CD2 N:HIS10 4.1 39.1 1.0 CD1 N:LEU6 4.1 53.8 1.0 CD1 R:LEU6 4.2 51.0 1.0 CG V:LEU6 4.4 71.7 1.0 CE1 R:HIS10 4.4 39.6 1.0 CG N:LEU6 4.5 55.1 1.0 CE1 N:HIS10 4.6 40.0 1.0 CE1 V:HIS10 4.6 50.5 1.0 CG R:LEU6 4.7 50.8 1.0 O V:LEU6 4.8 63.3 1.0 C V:LEU6 4.8 66.5 1.0 CA V:LEU6 4.8 69.6 1.0 O R:LEU6 4.9 56.9 1.0 CD2 V:LEU6 4.9 71.0 1.0 C R:LEU6 5.0 58.0 1.0 O N:LEU6 5.0 48.9 1.0 CA N:LEU6 5.0 52.4 1.0

Chlorine binding site 4 out of 4 in the Insulin with Proline Analog Dfp at Position B28 in the R6 State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Insulin with Proline Analog Dfp at Position B28 in the R6 State within 5.0Å range: probe atom residue distance (Å) B Occ P:Cl102 b:41.8 occ:1.00 ZN P:ZN101 2.1 39.5 1.0 NE2 P:HIS10 3.3 48.2 1.0 NE2 T:HIS10 3.3 44.4 1.0 NE2 X:HIS10 3.4 47.2 1.0 CD2 P:HIS10 3.7 46.8 1.0 CD2 T:HIS10 3.8 45.2 1.0 CD2 X:HIS10 3.9 54.2 1.0 CB P:LEU6 4.0 58.2 1.0 CB X:LEU6 4.0 60.5 1.0 CB T:LEU6 4.0 59.3 1.0 CD1 X:LEU6 4.2 51.5 1.0 CD1 T:LEU6 4.3 63.5 1.0 CD1 P:LEU6 4.3 64.8 1.0 CE1 T:HIS10 4.4 41.3 1.0 CE1 P:HIS10 4.4 46.9 1.0 CE1 X:HIS10 4.6 46.1 1.0 CG X:LEU6 4.6 54.7 1.0 CG P:LEU6 4.7 61.3 1.0 CG T:LEU6 4.7 62.8 1.0 O P:LEU6 4.8 54.9 1.0 C P:LEU6 4.8 55.3 1.0 O X:LEU6 4.9 78.7 1.0 O T:LEU6 4.9 52.7 1.0 C X:LEU6 4.9 79.0 1.0 CA P:LEU6 4.9 55.5 1.0 C T:LEU6 5.0 55.6 1.0 CA X:LEU6 5.0 73.7 1.0 CG P:HIS10 5.0 44.6 1.0 CD2 X:LEU6 5.0 53.6 1.0

S.A.Lieblich, K.Y.Fang, D.A.Tirrell. Insulin with Proline Analog Dfp at Position B28 in the R6 State To Be Published.