Gold in PDB 5ccw: Structure of the Complex of A Human Telomeric Dna with Au(Caffein-2- Ylidene)2

The structure of Structure of the Complex of A Human Telomeric Dna with Au(Caffein-2- Ylidene)2, PDB code: 5ccw was solved by M.Ferraroni, C.Bazzicalupi, P.Gratteri, L.Messori, F.Papi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.89
Space group	I 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	47.129, 51.286, 58.768, 90.00, 90.00, 90.00
R / Rfree (%)	22.5 / 26

The structure of Structure of the Complex of A Human Telomeric Dna with Au(Caffein-2- Ylidene)2 also contains other interesting chemical elements:

Potassium

(K)

2 atoms

The binding sites of Gold atom in the Structure of the Complex of A Human Telomeric Dna with Au(Caffein-2- Ylidene)2 (pdb code 5ccw). This binding sites where shown within 5.0 Angstroms radius around Gold atom.
In total 3 binding sites of Gold where determined in the Structure of the Complex of A Human Telomeric Dna with Au(Caffein-2- Ylidene)2, PDB code: 5ccw:
Jump to Gold binding site number: 1; 2; 3;

Gold binding site 1 out of 3 in the Structure of the Complex of A Human Telomeric Dna with Au(Caffein-2- Ylidene)2


Mono view


Stereo pair view

A full contact list of Gold with other atoms in the Au binding site number 1 of Structure of the Complex of A Human Telomeric Dna with Au(Caffein-2- Ylidene)2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Au103 b:38.9 occ:0.50 AU A:51O103 0.0 38.9 0.5 C10 A:51O103 2.0 40.0 0.5 C1 A:51O103 2.0 30.5 0.5 N5 A:51O103 3.0 42.0 0.5 N2 A:51O103 3.0 29.8 0.5 N6 A:51O103 3.0 41.9 0.5 N1 A:51O103 3.1 30.4 0.5 C3 A:51O103 3.3 28.6 0.5 C11 A:51O103 3.4 42.1 0.5 C12 A:51O103 3.4 43.4 0.5 C6 A:DG11 3.5 32.6 1.0 C2 A:51O103 3.6 32.2 0.5 O6 A:DG11 3.6 33.1 1.0 C5 A:DG11 3.7 32.1 1.0 N1 A:DG11 3.7 31.8 1.0 C13 A:51O103 4.2 40.6 0.5 C14 A:51O103 4.2 40.5 0.5 C5 A:51O103 4.2 27.5 0.5 C4 A:51O103 4.2 27.2 0.5 C4 A:DG11 4.3 34.0 1.0 C2 A:DG11 4.3 32.7 1.0 N7 A:DG11 4.3 36.6 1.0 N3 A:DG11 4.6 33.3 1.0 O6 A:DG17 4.6 32.7 1.0 C8 A:DG11 4.9 34.1 1.0 N9 A:DG11 5.0 37.6 1.0

Gold binding site 2 out of 3 in the Structure of the Complex of A Human Telomeric Dna with Au(Caffein-2- Ylidene)2


Mono view


Stereo pair view

A full contact list of Gold with other atoms in the Au binding site number 2 of Structure of the Complex of A Human Telomeric Dna with Au(Caffein-2- Ylidene)2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Au104 b:37.2 occ:0.50 AU A:51O104 0.0 37.2 0.5 C10 A:51O104 2.0 33.5 0.5 C1 A:51O104 2.0 33.2 0.5 N6 A:51O104 2.9 36.2 0.5 N5 A:51O104 3.0 38.0 0.5 N2 A:51O104 3.0 30.3 0.5 N1 A:51O104 3.0 33.4 0.5 C12 A:51O104 3.3 35.7 0.5 C3 A:51O104 3.4 35.3 0.5 C11 A:51O104 3.4 36.0 0.5 N1 A:DG15 3.4 31.8 1.0 C2 A:51O104 3.4 35.0 0.5 C2 A:DG15 3.5 30.6 1.0 C6 A:DG15 3.5 33.3 1.0 C5 A:DG15 3.7 31.0 1.0 N3 A:DG15 3.7 30.7 1.0 C4 A:DG15 3.7 33.5 1.0 N2 A:DG15 4.1 28.1 1.0 O6 A:DG15 4.1 33.7 1.0 C13 A:51O104 4.2 36.9 0.5 C14 A:51O104 4.2 37.1 0.5 C5 A:51O104 4.2 31.4 0.5 C4 A:51O104 4.2 30.3 0.5 N7 A:DG15 4.5 36.7 1.0 N9 A:DG15 4.5 36.3 1.0 C8 A:DG15 4.9 33.3 1.0 O6 A:DG21 5.0 33.3 1.0

Gold binding site 3 out of 3 in the Structure of the Complex of A Human Telomeric Dna with Au(Caffein-2- Ylidene)2


Mono view


Stereo pair view

A full contact list of Gold with other atoms in the Au binding site number 3 of Structure of the Complex of A Human Telomeric Dna with Au(Caffein-2- Ylidene)2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Au105 b:36.0 occ:0.50 AU A:51O105 0.0 36.0 0.5 C1 A:51O105 2.0 34.5 0.5 C10 A:51O105 2.0 33.6 0.5 N1 A:51O105 3.0 34.2 0.5 N6 A:51O105 3.0 37.1 0.5 N5 A:51O105 3.0 35.5 0.5 N2 A:51O105 3.0 35.7 0.5 C2 A:51O105 3.4 35.8 0.5 C12 A:51O105 3.4 35.5 0.5 C11 A:51O105 3.4 36.2 0.5 C3 A:51O105 3.4 36.8 0.5 N2 A:DG3 3.5 29.5 1.0 O6 A:DG9 3.8 39.3 1.0 C2 A:DG3 3.8 31.5 1.0 N1 A:DG3 3.9 28.5 1.0 N7 A:DG9 4.1 35.8 1.0 C4 A:51O105 4.2 33.3 0.5 C5 A:51O105 4.2 33.6 0.5 C14 A:51O105 4.2 36.2 0.5 C13 A:51O105 4.2 35.6 0.5 C6 A:DG9 4.2 36.7 1.0 C5 A:DG9 4.3 34.7 1.0 N3 A:DG3 4.6 32.3 1.0 C6 A:DG3 4.8 32.6 1.0 C8 A:DG9 5.0 35.3 1.0

C.Bazzicalupi, M.Ferraroni, F.Papi, L.Massai, B.Bertrand, L.Messori, P.Gratteri, A.Casini. Determinants For Tight and Selective Binding of A Medicinal Dicarbene Gold(I) Complex to A Telomeric Dna G-Quadruplex: A Joint Esi Ms and Xrd Investigation. Angew.Chem.Int.Ed.Engl. V. 55 4256 2016.
ISSN: ESSN 1521-3773
PubMed: 26929051
DOI: 10.1002/ANIE.201511999