Chlorine in PDB 7lz8: Tubulin-RB3_SLD-Ttl in Complex with Compound 5T

The structure of Tubulin-RB3_SLD-Ttl in Complex with Compound 5T, PDB code: 7lz8 was solved by S.W.White, M.Yun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.36 / 2.92
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	104.57, 155.041, 182.339, 90, 90, 90
R / Rfree (%)	18.4 / 22.8

The structure of Tubulin-RB3_SLD-Ttl in Complex with Compound 5T also contains other interesting chemical elements:

Calcium	(Ca)	4 atoms
Magnesium	(Mg)	4 atoms

The binding sites of Chlorine atom in the Tubulin-RB3_SLD-Ttl in Complex with Compound 5T (pdb code 7lz8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Tubulin-RB3_SLD-Ttl in Complex with Compound 5T, PDB code: 7lz8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Tubulin-RB3_SLD-Ttl in Complex with Compound 5T


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tubulin-RB3_SLD-Ttl in Complex with Compound 5T within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:102.4 occ:1.00 N A:VAL275 3.5 70.6 1.0 OD1 A:ASN300 3.6 74.9 1.0 ND2 A:ASN216 3.6 66.2 1.0 CA A:PRO274 3.9 72.3 1.0 CG A:ASN300 4.2 62.4 1.0 C A:PRO274 4.2 76.9 1.0 ND2 A:ASN300 4.3 66.1 1.0 O A:VAL275 4.3 78.3 1.0 CB A:PRO274 4.4 66.5 1.0 CB A:ALA273 4.5 75.2 1.0 CA A:VAL275 4.5 76.5 1.0 CG A:ASN216 4.6 74.8 1.0 CB A:VAL275 4.7 73.7 1.0 C A:VAL275 4.8 75.4 1.0 CA A:ALA273 4.8 75.2 1.0

Chlorine binding site 2 out of 2 in the Tubulin-RB3_SLD-Ttl in Complex with Compound 5T


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Tubulin-RB3_SLD-Ttl in Complex with Compound 5T within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl503 b:86.6 occ:1.00 NH1 D:ARG251 3.1 83.8 1.0 O D:ASP161 4.0 81.3 1.0 O D:ARG162 4.1 81.1 1.0 C D:ASP161 4.1 82.5 1.0 O D:PRO160 4.3 85.9 1.0 CZ D:ARG251 4.4 79.3 1.0 CD1 D:ILE163 4.4 61.4 1.0 CA D:ASP161 4.4 80.0 1.0 C D:ARG162 4.5 64.6 1.0 N D:ARG162 4.6 73.6 1.0 CZ3 C:TRP407 4.8 74.2 1.0 OD1 D:ASP197 4.8 102.3 1.0 OD2 D:ASP197 4.9 101.8 1.0 CG1 D:ILE163 4.9 61.4 1.0 NH2 D:ARG156 5.0 96.6 1.0 CA D:ARG162 5.0 67.4 1.0

S.Banerjee, F.Mahmud, S.Deng, L.Ma, M.K.Yun, S.O.Fakayode, K.E.Arnst, L.Yang, H.Chen, Z.Wu, P.B.Lukka, K.Parmar, B.Meibohm, S.W.White, Y.Wang, W.Li, D.D.Miller. X-Ray Crystallography-Guided Design, Antitumor Efficacy, and Qsar Analysis of Metabolically Stable Cyclopenta-Pyrimidinyl Dihydroquinoxalinone As A Potent Tubulin Polymerization Inhibitor. J.Med.Chem. V. 64 13072 2021.
ISSN: ISSN 0022-2623
PubMed: 34406768
DOI: 10.1021/ACS.JMEDCHEM.1C01202