Zinc in PDB 7pr5: Cocrystal of An Rsl-N23H and Sulfonato-Thiacalix[4]Arene - Zinc Complex

The structure of Cocrystal of An Rsl-N23H and Sulfonato-Thiacalix[4]Arene - Zinc Complex, PDB code: 7pr5 was solved by R.J.Flood, K.Ramberg, F.Guagnini, P.B.Crowley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.84 / 1.94
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.37, 129.4, 130.33, 90, 90, 90
R / Rfree (%)	18.3 / 22.5

The binding sites of Zinc atom in the Cocrystal of An Rsl-N23H and Sulfonato-Thiacalix[4]Arene - Zinc Complex (pdb code 7pr5). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 7 binding sites of Zinc where determined in the Cocrystal of An Rsl-N23H and Sulfonato-Thiacalix[4]Arene - Zinc Complex, PDB code: 7pr5:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6; 7;

Zinc binding site 1 out of 7 in the Cocrystal of An Rsl-N23H and Sulfonato-Thiacalix[4]Arene - Zinc Complex


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Cocrystal of An Rsl-N23H and Sulfonato-Thiacalix[4]Arene - Zinc Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn103 b:49.9 occ:1.00 N F:SER1 1.9 36.8 1.0 N A:SER1 2.1 41.6 1.0 NE2 F:HIS23 2.3 34.6 1.0 NE2 A:HIS23 2.3 33.5 1.0 O A:SER1 2.7 41.2 1.0 CD2 F:HIS23 3.0 33.9 1.0 CA A:SER1 3.1 43.3 1.0 CA F:SER1 3.2 43.0 0.5 CA F:SER1 3.2 43.0 0.5 CE1 A:HIS23 3.2 35.1 1.0 OG A:SER1 3.3 47.6 1.0 C A:SER1 3.3 40.8 1.0 CD2 A:HIS23 3.3 34.0 1.0 O F:SER1 3.3 42.2 1.0 CE1 F:HIS23 3.4 35.3 1.0 CB F:SER1 3.6 44.3 0.5 CB A:SER1 3.7 45.6 1.0 OG F:SER1 3.7 40.2 0.5 C F:SER1 3.7 39.9 1.0 CB F:SER1 3.7 44.3 0.5 OG F:SER1 4.1 45.0 0.5 CG F:HIS23 4.2 32.7 1.0 ND1 A:HIS23 4.4 35.0 1.0 ND1 F:HIS23 4.4 30.2 1.0 CG A:HIS23 4.4 33.6 1.0 N A:SER2 4.6 36.0 1.0

Zinc binding site 2 out of 7 in the Cocrystal of An Rsl-N23H and Sulfonato-Thiacalix[4]Arene - Zinc Complex


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Cocrystal of An Rsl-N23H and Sulfonato-Thiacalix[4]Arene - Zinc Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn203 b:46.8 occ:1.00 OG B:SER1 2.2 53.0 1.0 N L:SER1 2.2 34.0 1.0 NE2 B:HIS23 2.3 39.9 1.0 NE2 L:HIS23 2.3 46.5 1.0 O B:SER1 2.4 36.3 1.0 N B:SER1 2.6 47.1 1.0 CD2 L:HIS23 3.0 41.4 1.0 CA B:SER1 3.0 41.3 1.0 CB B:SER1 3.0 41.0 1.0 C B:SER1 3.0 39.9 1.0 CE1 B:HIS23 3.1 33.6 1.0 CD2 B:HIS23 3.4 34.5 1.0 CE1 L:HIS23 3.5 41.0 1.0 CA L:SER1 3.7 50.3 1.0 CG L:HIS23 4.2 37.8 1.0 ND1 B:HIS23 4.2 34.3 1.0 O L:SER1 4.3 46.1 1.0 N B:SER2 4.4 36.4 1.0 CG B:HIS23 4.4 33.3 1.0 ND1 L:HIS23 4.4 35.2 1.0 CB L:SER1 4.5 42.0 0.0 C L:SER1 4.5 42.6 1.0

Zinc binding site 3 out of 7 in the Cocrystal of An Rsl-N23H and Sulfonato-Thiacalix[4]Arene - Zinc Complex


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Cocrystal of An Rsl-N23H and Sulfonato-Thiacalix[4]Arene - Zinc Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn103 b:35.5 occ:1.00 N D:SER1 2.1 40.4 1.0 NE2 G:HIS23 2.2 32.8 1.0 O D:SER1 2.2 32.1 1.0 NE2 D:HIS23 2.2 33.4 1.0 N G:SER1 2.2 32.4 1.0 C D:SER1 2.8 38.5 1.0 CA D:SER1 2.8 35.8 1.0 OG D:SER1 3.0 49.6 1.0 CE1 D:HIS23 3.0 27.4 1.0 CD2 G:HIS23 3.1 29.9 1.0 CE1 G:HIS23 3.2 28.9 1.0 CD2 D:HIS23 3.4 28.7 1.0 CB D:SER1 3.4 41.5 1.0 CA G:SER1 3.7 46.6 1.0 N D:SER2 4.1 28.3 1.0 CB G:SER1 4.2 41.7 0.0 ND1 D:HIS23 4.2 25.5 1.0 OG G:SER1 4.2 50.0 0.0 O G:SER1 4.2 43.8 1.0 CG G:HIS23 4.3 31.8 1.0 ND1 G:HIS23 4.3 29.3 1.0 CG D:HIS23 4.4 26.9 1.0 C G:SER1 4.5 44.2 1.0 CA D:SER2 4.9 29.9 1.0

Zinc binding site 4 out of 7 in the Cocrystal of An Rsl-N23H and Sulfonato-Thiacalix[4]Arene - Zinc Complex


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Cocrystal of An Rsl-N23H and Sulfonato-Thiacalix[4]Arene - Zinc Complex within 5.0Å range: probe atom residue distance (Å) B Occ H:Zn103 b:47.7 occ:1.00 N C:SER1 2.2 26.0 1.0 NE2 C:HIS23 2.3 43.5 1.0 NE2 H:HIS23 2.3 36.6 1.0 O H:SER1 2.4 43.4 1.0 N H:SER1 2.5 51.0 1.0 CB H:SER1 2.7 43.8 0.0 CA H:SER1 2.8 47.3 1.0 CD2 C:HIS23 3.0 45.6 1.0 C H:SER1 3.0 43.1 1.0 CE1 H:HIS23 3.1 34.0 1.0 CD2 H:HIS23 3.4 30.9 1.0 CE1 C:HIS23 3.4 44.5 1.0 OG H:SER1 3.4 47.9 0.0 CA C:SER1 3.6 40.5 1.0 CG C:HIS23 4.2 41.4 1.0 ND1 H:HIS23 4.3 33.8 1.0 N H:SER2 4.3 39.6 1.0 O C:SER1 4.3 50.2 1.0 ND1 C:HIS23 4.4 40.9 1.0 CB C:SER1 4.4 38.9 0.0 CG H:HIS23 4.4 32.1 1.0 C C:SER1 4.5 41.1 1.0 OG C:SER1 4.7 38.4 0.0

Zinc binding site 5 out of 7 in the Cocrystal of An Rsl-N23H and Sulfonato-Thiacalix[4]Arene - Zinc Complex


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of Cocrystal of An Rsl-N23H and Sulfonato-Thiacalix[4]Arene - Zinc Complex within 5.0Å range: probe atom residue distance (Å) B Occ I:Zn203 b:45.4 occ:1.00 O14 K:80M101 1.9 37.5 1.0 O44 K:80M101 2.0 43.5 1.0 O I:HOH328 2.3 43.2 1.0 NE2 I:HIS23 2.3 52.7 1.0 S07 K:80M101 2.5 47.1 1.0 CE1 I:HIS23 2.7 52.9 1.0 C13 K:80M101 2.8 45.6 1.0 C05 K:80M101 3.0 47.7 1.0 C08 K:80M101 3.1 44.6 1.0 C06 K:80M101 3.2 51.3 1.0 CD2 I:HIS23 3.5 50.0 1.0 ND1 I:HIS23 3.9 53.0 1.0 CG2 G:THR69 4.0 50.6 1.0 C12 K:80M101 4.2 49.3 1.0 O I:SER1 4.2 53.7 1.0 OD1 I:ASN22 4.2 46.7 1.0 C04 K:80M101 4.3 53.8 1.0 CG I:HIS23 4.3 47.7 1.0 C09 K:80M101 4.5 44.9 1.0 O I:HOH342 4.5 49.2 1.0 C17 K:80M101 4.6 51.4 1.0 C01 K:80M101 4.6 50.0 1.0 C16 K:80M101 4.6 50.4 1.0 C28 K:80M101 4.6 54.2 1.0 O39 K:80M101 4.7 44.6 1.0 O38 K:80M101 4.7 47.5 1.0 C29 K:80M101 4.8 49.5 1.0 S15 K:80M101 4.9 58.1 1.0 C18 K:80M101 5.0 47.5 1.0

Zinc binding site 6 out of 7 in the Cocrystal of An Rsl-N23H and Sulfonato-Thiacalix[4]Arene - Zinc Complex


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 6 of Cocrystal of An Rsl-N23H and Sulfonato-Thiacalix[4]Arene - Zinc Complex within 5.0Å range: probe atom residue distance (Å) B Occ J:Zn103 b:39.9 occ:1.00 N E:SER1 2.0 34.9 1.0 NE2 E:HIS23 2.2 35.9 1.0 NE2 J:HIS23 2.3 36.1 1.0 O J:SER1 2.4 35.5 1.0 CB J:SER1 2.6 41.9 1.0 N J:SER1 2.8 45.3 1.0 CA J:SER1 2.9 43.5 1.0 C J:SER1 3.0 34.7 1.0 CD2 E:HIS23 3.0 34.9 1.0 CE1 J:HIS23 3.1 35.0 1.0 CE1 E:HIS23 3.4 34.7 1.0 CD2 J:HIS23 3.4 36.2 1.0 CA E:SER1 3.5 46.9 1.0 OG J:SER1 3.5 51.6 1.0 O E:SER1 3.9 51.8 1.0 C E:SER1 4.2 49.5 1.0 CG E:HIS23 4.3 32.5 1.0 CB E:SER1 4.3 42.7 0.0 ND1 J:HIS23 4.3 34.9 1.0 N J:SER2 4.3 36.4 1.0 ND1 E:HIS23 4.4 30.9 1.0 CG J:HIS23 4.4 34.6 1.0

Zinc binding site 7 out of 7 in the Cocrystal of An Rsl-N23H and Sulfonato-Thiacalix[4]Arene - Zinc Complex


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 7 of Cocrystal of An Rsl-N23H and Sulfonato-Thiacalix[4]Arene - Zinc Complex within 5.0Å range: probe atom residue distance (Å) B Occ K:Zn104 b:45.7 occ:1.00 O39 K:80M101 1.9 44.6 1.0 O38 K:80M101 2.0 47.5 1.0 O K:HOH210 2.3 45.8 1.0 NE2 K:HIS23 2.3 44.5 1.0 S26 K:80M101 2.5 52.4 1.0 CE1 K:HIS23 2.8 48.4 1.0 C17 K:80M101 2.8 51.4 1.0 C28 K:80M101 2.9 54.2 1.0 C18 K:80M101 3.0 47.5 1.0 C27 K:80M101 3.1 55.1 1.0 CD2 K:HIS23 3.5 46.2 1.0 O K:HOH220 3.8 45.9 1.0 ND1 K:HIS23 4.0 46.3 1.0 CG2 L:THR69 4.1 46.2 1.0 C16 K:80M101 4.1 50.4 1.0 OD1 K:ASN22 4.2 38.0 1.0 C29 K:80M101 4.2 49.5 1.0 CG K:HIS23 4.4 45.2 1.0 C19 K:80M101 4.4 55.8 1.0 O K:SER1 4.4 64.1 1.0 C32 K:80M101 4.5 59.3 1.0 C13 K:80M101 4.5 45.6 1.0 C12 K:80M101 4.6 49.3 1.0 C05 K:80M101 4.6 47.7 1.0 O44 K:80M101 4.7 43.5 1.0 C04 K:80M101 4.7 53.8 1.0 O14 K:80M101 4.7 37.5 1.0 S15 K:80M101 4.9 58.1 1.0 C08 K:80M101 4.9 44.6 1.0 O L:GLY68 5.0 54.0 1.0 C06 K:80M101 5.0 51.3 1.0

R.J.Flood, K.O.Ramberg, D.B.Mengel, F.Guagnini, P.B.Crowley. Protein Frameworks with Thiacalixarene and Zinc. Cryst.Growth Des. V. 22 3271 2022.
ISSN: ISSN 1528-7483
PubMed: 35529063
DOI: 10.1021/ACS.CGD.2C00108