Chlorine in PDB 7cld: Crystal Structure of T2R-Ttl-Cevipabulin Complex

The structure of Crystal Structure of T2R-Ttl-Cevipabulin Complex, PDB code: 7cld was solved by L.J.Chen, Q.Chen, Y.Yu, J.H.Yang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.03 / 2.61
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	104.422, 160.778, 174.764, 90, 90, 90
R / Rfree (%)	20.7 / 25.8

The structure of Crystal Structure of T2R-Ttl-Cevipabulin Complex also contains other interesting chemical elements:

Calcium	(Ca)	7 atoms
Magnesium	(Mg)	5 atoms
Fluorine	(F)	10 atoms

The binding sites of Chlorine atom in the Crystal Structure of T2R-Ttl-Cevipabulin Complex (pdb code 7cld). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of T2R-Ttl-Cevipabulin Complex, PDB code: 7cld:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of T2R-Ttl-Cevipabulin Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of T2R-Ttl-Cevipabulin Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl506 b:35.5 occ:1.00 CL7 B:G2X506 0.0 35.5 1.0 C06 B:G2X506 1.7 34.0 1.0 N08 B:G2X506 2.6 28.8 1.0 C05 B:G2X506 2.7 32.0 1.0 HD1 B:TYR208 3.0 37.6 1.0 C14 B:G2X506 3.0 32.0 1.0 HA B:THR221 3.1 40.9 1.0 HD13 B:LEU225 3.1 35.2 1.0 HD22 B:LEU225 3.3 34.2 1.0 O B:PRO220 3.3 27.1 1.0 C B:THR221 3.4 32.7 1.0 HD11 B:LEU225 3.5 35.2 1.0 CA B:THR221 3.5 34.2 1.0 HE1 B:TYR208 3.6 36.5 1.0 C26 B:G2X506 3.6 33.2 1.0 HB2 B:PRO220 3.6 49.4 1.0 N B:TYR222 3.6 31.8 1.0 C B:PRO220 3.7 30.2 1.0 CD1 B:LEU225 3.7 29.6 1.0 HD21 B:LEU225 3.7 34.2 1.0 H B:TYR222 3.7 38.0 1.0 C15 B:G2X506 3.7 32.1 1.0 F27 B:G2X506 3.7 34.9 1.0 N B:THR221 3.8 32.2 1.0 O B:THR221 3.8 25.6 1.0 CD1 B:TYR208 3.8 31.6 1.0 CD2 B:LEU225 3.9 28.7 1.0 C09 B:G2X506 3.9 26.2 1.0 C04 B:G2X506 4.0 30.3 1.0 F16 B:G2X506 4.0 36.3 1.0 CE1 B:TYR208 4.1 30.6 1.0 HA B:TYR222 4.1 35.5 1.0 HD1 B:TYR222 4.1 45.0 1.0 HB2 C:PRO325 4.2 26.2 1.0 H B:THR221 4.3 38.5 1.0 CG B:LEU225 4.4 28.3 1.0 CD1 B:TYR222 4.4 37.7 1.0 N13 B:G2X506 4.5 27.2 1.0 CA B:TYR222 4.5 29.8 1.0 CB B:PRO220 4.5 41.3 1.0 HD12 B:LEU225 4.5 35.2 1.0 C25 B:G2X506 4.6 34.5 1.0 C17 B:G2X506 4.7 31.1 1.0 HE1 B:TYR222 4.7 49.7 1.0 CA B:PRO220 4.7 35.7 1.0 HD23 B:LEU225 4.7 34.2 1.0 CE1 B:TYR222 4.7 41.6 1.0 HB2 B:TYR208 4.8 39.0 1.0 HB2 B:LEU225 4.8 32.6 1.0 HB3 B:PRO220 4.9 49.4 1.0 CG B:TYR222 5.0 36.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of T2R-Ttl-Cevipabulin Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of T2R-Ttl-Cevipabulin Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl504 b:35.8 occ:1.00 CL7 C:G2X504 0.0 35.8 1.0 C06 C:G2X504 1.8 29.1 1.0 N08 C:G2X504 2.7 27.6 1.0 C05 C:G2X504 2.7 25.8 1.0 C14 C:G2X504 2.9 28.8 1.0 HA C:THR223 2.9 37.2 1.0 HD1 C:TYR210 2.9 46.9 1.0 HD11 C:LEU227 3.1 40.8 1.0 HG C:LEU227 3.2 36.4 1.0 O C:PRO222 3.2 34.8 1.0 C26 C:G2X504 3.3 29.3 1.0 C C:THR223 3.3 26.0 1.0 F27 C:G2X504 3.4 34.6 1.0 CA C:THR223 3.5 31.2 1.0 O C:THR223 3.5 24.9 1.0 HE1 C:TYR210 3.5 52.7 1.0 HD21 C:LEU227 3.6 36.3 1.0 N C:TYR224 3.7 22.6 1.0 C15 C:G2X504 3.7 30.4 1.0 C C:PRO222 3.7 34.5 1.0 CD1 C:LEU227 3.7 34.2 1.0 CD1 C:TYR210 3.7 39.3 1.0 CG C:LEU227 3.8 30.5 1.0 HB2 C:PRO222 3.8 39.9 1.0 HD12 C:LEU227 3.9 40.8 1.0 H C:TYR224 3.9 26.9 1.0 N C:THR223 3.9 34.4 1.0 HD1 C:TYR224 3.9 20.8 1.0 C09 C:G2X504 4.0 24.1 1.0 C04 C:G2X504 4.0 28.5 1.0 CE1 C:TYR210 4.0 44.1 1.0 HA C:TYR224 4.0 29.4 1.0 F16 C:G2X504 4.1 32.0 1.0 CD2 C:LEU227 4.2 30.5 1.0 C25 C:G2X504 4.3 31.4 1.0 CD1 C:TYR224 4.3 17.5 1.0 HH12 C:ARG221 4.3 79.5 1.0 HH11 C:ARG221 4.4 79.5 1.0 HE1 C:TYR224 4.4 22.3 1.0 CA C:TYR224 4.5 24.7 1.0 N13 C:G2X504 4.5 21.4 1.0 CE1 C:TYR224 4.6 18.8 1.0 NH1 C:ARG221 4.6 66.5 1.0 HD23 C:LEU227 4.6 36.3 1.0 HD13 C:LEU227 4.6 40.8 1.0 C17 C:G2X504 4.6 27.9 1.0 H C:THR223 4.6 41.0 1.0 HB2 C:TYR210 4.6 30.2 1.0 CB C:PRO222 4.7 33.4 1.0 H251 C:G2X504 4.8 37.4 1.0 CA C:PRO222 4.8 31.9 1.0 C18 C:G2X504 4.9 28.6 1.0 CB C:THR223 4.9 35.7 1.0 CG C:TYR210 4.9 31.5 1.0 CG C:TYR224 5.0 14.9 1.0 HD22 C:LEU227 5.0 36.3 1.0 HB C:THR223 5.0 42.6 1.0

J.Yang, Y.Yu, Y.Li, W.Yan, H.Ye, L.Niu, M.Tang, Z.Wang, Z.Yang, H.Pei, H.Wei, M.Zhao, J.Wen, L.Yang, L.Ouyang, Y.Wei, Q.Chen, W.Li, L.Chen. Cevipabulin-Tubulin Complex Reveals A Novel Agent Binding Site on Alpha-Tubulin with Tubulin Degradation Effect. Sci Adv V. 7 2021.
ISSN: ESSN 2375-2548
PubMed: 34138737
DOI: 10.1126/SCIADV.ABG4168