Chlorine in PDB 7dp8: Crystal Structure of T2R-Ttl-Cevipabulin-Eribulin Complex

The structure of Crystal Structure of T2R-Ttl-Cevipabulin-Eribulin Complex, PDB code: 7dp8 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)	59.46 / 2.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	103.937, 159.071, 176.236, 90, 90, 90
R / Rfree (%)	22.7 / 26.4

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

Calcium	(Ca)	6 atoms
Fluorine	(F)	10 atoms
Magnesium	(Mg)	5 atoms

The binding sites of Chlorine atom in the Crystal Structure of T2R-Ttl-Cevipabulin-Eribulin Complex (pdb code 7dp8). 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-Eribulin Complex, PDB code: 7dp8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of T2R-Ttl-Cevipabulin-Eribulin 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-Eribulin Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl601 b:54.2 occ:1.00 CL7 C:G2X601 0.0 54.2 1.0 C06 C:G2X601 1.8 58.7 1.0 N08 C:G2X601 2.7 52.2 1.0 C05 C:G2X601 2.8 55.6 1.0 HD1 B:TYR208 3.0 71.3 1.0 C14 C:G2X601 3.0 57.5 1.0 HD13 B:LEU225 3.1 64.1 1.0 HA B:THR221 3.2 67.5 1.0 HD22 B:LEU225 3.3 56.9 1.0 C B:THR221 3.4 53.4 1.0 O B:PRO220 3.5 48.4 1.0 C26 C:G2X601 3.5 55.0 1.0 HD11 B:LEU225 3.5 64.1 1.0 CA B:THR221 3.6 56.1 1.0 HB2 B:PRO220 3.6 69.7 1.0 F27 C:G2X601 3.7 51.1 1.0 O B:THR221 3.7 53.3 1.0 N B:TYR222 3.7 53.1 1.0 HD21 B:LEU225 3.7 56.9 1.0 CD1 B:LEU225 3.7 53.3 1.0 C15 C:G2X601 3.7 54.7 1.0 HE1 B:TYR208 3.7 65.0 1.0 C B:PRO220 3.7 56.5 1.0 CD1 B:TYR208 3.8 59.3 1.0 N B:THR221 3.8 55.1 1.0 H B:TYR222 3.8 63.9 1.0 CD2 B:LEU225 3.9 47.3 1.0 C09 C:G2X601 4.0 51.4 1.0 C04 C:G2X601 4.0 53.8 1.0 F16 C:G2X601 4.1 55.2 1.0 HA B:TYR222 4.1 63.4 1.0 HD1 B:TYR222 4.1 60.0 1.0 CE1 B:TYR208 4.2 54.0 1.0 HB2 C:PRO325 4.3 62.3 1.0 H B:THR221 4.4 66.3 1.0 CD1 B:TYR222 4.4 49.9 1.0 CG B:LEU225 4.4 50.3 1.0 C25 C:G2X601 4.5 56.0 1.0 CA B:TYR222 4.5 52.7 1.0 CB B:PRO220 4.5 57.9 1.0 N13 C:G2X601 4.5 55.1 1.0 HD12 B:LEU225 4.5 64.1 1.0 HB2 B:TYR208 4.6 62.5 1.0 C17 C:G2X601 4.7 56.4 1.0 HE1 B:TYR222 4.8 63.3 1.0 HD23 B:LEU225 4.8 56.9 1.0 CA B:PRO220 4.8 56.4 1.0 HB2 B:LEU225 4.8 62.0 1.0 CE1 B:TYR222 4.8 52.6 1.0 HB3 B:PRO220 4.9 69.7 1.0 CG B:TYR208 5.0 58.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of T2R-Ttl-Cevipabulin-Eribulin 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-Eribulin Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl605 b:54.4 occ:1.00 CL7 C:G2X605 0.0 54.4 1.0 C06 C:G2X605 1.8 57.4 1.0 N08 C:G2X605 2.7 53.2 1.0 C05 C:G2X605 2.8 52.3 1.0 HA C:THR223 2.8 68.0 1.0 HD11 C:LEU227 2.8 53.1 1.0 HD1 C:TYR210 2.9 65.8 1.0 C14 C:G2X605 3.0 55.8 1.0 O C:PRO222 3.2 56.0 1.0 HG C:LEU227 3.2 54.4 1.0 C26 C:G2X605 3.4 53.7 1.0 C C:THR223 3.4 52.9 1.0 CA C:THR223 3.5 56.5 1.0 CD1 C:LEU227 3.5 44.1 1.0 HE1 C:TYR210 3.5 66.5 1.0 F27 C:G2X605 3.5 52.2 1.0 HD12 C:LEU227 3.5 53.1 1.0 CD1 C:TYR210 3.7 54.7 1.0 C C:PRO222 3.7 54.3 1.0 N C:TYR224 3.7 50.5 1.0 C15 C:G2X605 3.8 56.3 1.0 HD21 C:LEU227 3.8 57.7 1.0 CG C:LEU227 3.8 45.2 1.0 HB2 C:PRO222 3.8 65.9 1.0 O C:THR223 3.9 50.4 1.0 H C:TYR224 3.9 60.8 1.0 N C:THR223 3.9 56.0 1.0 C09 C:G2X605 4.0 45.2 1.0 HD1 C:TYR224 4.0 57.8 1.0 CE1 C:TYR210 4.0 55.2 1.0 C04 C:G2X605 4.1 55.8 1.0 HA C:TYR224 4.1 60.5 1.0 HH12 C:ARG221 4.1 74.6 1.0 F16 C:G2X605 4.2 57.3 1.0 HH11 C:ARG221 4.2 74.6 1.0 CD1 C:TYR224 4.3 48.0 1.0 CD2 C:LEU227 4.3 48.0 1.0 HD13 C:LEU227 4.4 53.1 1.0 NH1 C:ARG221 4.4 62.0 1.0 C25 C:G2X605 4.4 49.9 1.0 HE1 C:TYR224 4.5 57.9 1.0 N13 C:G2X605 4.5 52.2 1.0 CA C:TYR224 4.5 50.3 1.0 H C:THR223 4.6 67.4 1.0 CE1 C:TYR224 4.6 48.1 1.0 HB2 C:TYR210 4.7 61.8 1.0 CB C:PRO222 4.7 54.7 1.0 C17 C:G2X605 4.7 52.3 1.0 CA C:PRO222 4.8 56.1 1.0 CB C:THR223 4.8 54.8 1.0 HD23 C:LEU227 4.8 57.7 1.0 HB C:THR223 4.9 65.9 1.0 CG C:TYR210 4.9 49.0 1.0 H251 C:G2X605 4.9 60.1 1.0 C18 C:G2X605 5.0 52.9 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