Chlorine in PDB 7cd1: Crystal Structure of Inhibitory Smad, SMAD7

The structure of Crystal Structure of Inhibitory Smad, SMAD7, PDB code: 7cd1 was solved by K.Murayama, M.Kato-Murayama, M.Shirouzu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.50 / 1.89
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	93.205, 117.426, 163.239, 90, 90, 90
R / Rfree (%)	17.4 / 19.9

The binding sites of Chlorine atom in the Crystal Structure of Inhibitory Smad, SMAD7 (pdb code 7cd1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of Inhibitory Smad, SMAD7, PDB code: 7cd1:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Crystal Structure of Inhibitory Smad, SMAD7


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 Inhibitory Smad, SMAD7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:51.2 occ:1.00 O A:HOH741 2.6 48.6 1.0 N A:ARG258 3.2 16.0 1.0 O C:HOH696 3.4 49.9 1.0 O C:HOH704 3.7 55.3 1.0 CB A:ASP257 3.8 19.9 1.0 CA A:ASP257 3.9 17.4 1.0 CB A:ARG258 3.9 21.7 1.0 CA A:ARG258 4.0 15.9 1.0 C A:ASP257 4.0 20.1 1.0 N A:SER259 4.3 17.6 1.0 CG A:ARG258 4.4 23.6 1.0 C A:ARG258 4.4 16.6 1.0 CD A:ARG258 4.7 31.9 1.0 CB A:SER259 4.7 19.4 1.0 NH1 C:ARG275 4.8 36.9 1.0 OG A:SER259 4.9 22.8 1.0 NH1 A:ARG258 4.9 34.5 1.0 NH2 C:ARG275 4.9 30.9 1.0

Chlorine binding site 2 out of 7 in the Crystal Structure of Inhibitory Smad, SMAD7


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 Inhibitory Smad, SMAD7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:53.5 occ:1.00 N A:LYS359 3.3 16.5 1.0 O A:HOH691 3.7 39.6 1.0 CB A:LYS359 3.9 17.9 1.0 CA A:HIS358 3.9 17.0 1.0 C A:HIS358 4.1 18.1 1.0 O A:HOH651 4.2 30.9 1.0 CA A:LYS359 4.2 16.2 1.0 O A:VAL357 4.2 20.1 1.0 O A:LYS359 4.5 19.5 1.0 CB A:HIS358 4.7 20.6 1.0 ND1 A:HIS358 4.8 27.8 1.0 C A:LYS359 4.8 16.8 1.0 N A:HIS358 5.0 12.9 1.0

Chlorine binding site 3 out of 7 in the Crystal Structure of Inhibitory Smad, SMAD7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Inhibitory Smad, SMAD7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:56.1 occ:1.00 OG A:SER414 3.1 30.9 1.0 N A:GLN410 3.4 26.8 1.0 CB A:SER414 3.9 30.3 1.0 CB A:GLN410 4.0 27.8 1.0 N A:PHE411 4.0 23.9 1.0 CA A:GLN410 4.2 27.2 1.0 CA A:ARG409 4.2 33.2 1.0 CD2 A:PHE411 4.2 31.9 1.0 C A:ARG409 4.3 23.5 1.0 O A:THR408 4.6 42.7 1.0 C A:GLN410 4.6 25.1 1.0 O A:HOH638 4.8 38.2 1.0 CE2 A:PHE411 4.9 32.5 1.0 CB A:ARG409 4.9 27.8 1.0 CB A:PHE411 5.0 20.6 1.0

Chlorine binding site 4 out of 7 in the Crystal Structure of Inhibitory Smad, SMAD7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Inhibitory Smad, SMAD7 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl505 b:50.4 occ:1.00 O A:HOH701 3.2 44.6 1.0 N C:ARG258 3.4 14.5 1.0 CB C:ASP257 3.8 20.3 1.0 CA C:ASP257 4.0 19.1 1.0 CB C:ARG258 4.1 19.8 1.0 C C:ASP257 4.2 18.0 1.0 CA C:ARG258 4.2 17.3 1.0 CG C:ARG258 4.4 22.4 1.0 NH1 C:ARG258 4.5 34.4 1.0 CD C:ARG258 4.5 33.3 1.0 O C:HOH670 4.5 46.3 1.0 N C:SER259 4.6 17.7 1.0 C C:ARG258 4.7 19.4 1.0 NH2 A:ARG275 4.8 29.1 1.0 NH1 A:ARG275 4.8 30.7 1.0

Chlorine binding site 5 out of 7 in the Crystal Structure of Inhibitory Smad, SMAD7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Inhibitory Smad, SMAD7 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl506 b:59.0 occ:1.00 N C:GLN410 3.3 22.4 1.0 OG C:SER414 3.6 29.1 1.0 CA C:ARG409 3.9 29.1 1.0 C C:ARG409 4.1 29.9 1.0 CB C:GLN410 4.1 27.8 1.0 CA C:GLN410 4.2 28.0 1.0 O C:THR408 4.3 35.5 1.0 CB C:SER414 4.3 26.9 1.0 N C:PHE411 4.4 24.7 1.0 CB C:ARG409 4.6 28.9 1.0 CD2 C:PHE411 4.7 32.7 1.0 C C:GLN410 4.9 20.6 1.0 N C:ARG409 5.0 30.3 1.0

Chlorine binding site 6 out of 7 in the Crystal Structure of Inhibitory Smad, SMAD7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Inhibitory Smad, SMAD7 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl502 b:49.6 occ:1.00 N D:ARG275 3.3 17.0 1.0 CD2 D:LEU301 3.4 55.5 1.0 O B:HOH621 3.5 35.3 1.0 CA D:GLY274 3.8 33.7 1.0 NE D:ARG275 3.8 33.2 1.0 CB D:ARG275 4.0 18.5 1.0 C D:GLY274 4.1 22.7 1.0 CG D:ARG275 4.2 25.0 1.0 CA D:ARG275 4.3 19.2 1.0 NE B:ARG258 4.3 32.8 1.0 CD B:ARG258 4.4 32.9 1.0 NH2 D:ARG275 4.5 42.9 1.0 CD D:ARG275 4.6 29.8 1.0 CZ D:ARG275 4.7 43.4 1.0 CG D:LEU301 4.9 53.1 1.0

Chlorine binding site 7 out of 7 in the Crystal Structure of Inhibitory Smad, SMAD7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Inhibitory Smad, SMAD7 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl503 b:51.5 occ:1.00 O D:HOH657 2.5 35.0 1.0 N D:ARG258 3.2 14.2 1.0 CB D:ARG258 3.8 18.1 1.0 CB D:ASP257 3.9 19.5 1.0 CA D:ARG258 3.9 15.3 1.0 CA D:ASP257 4.0 17.4 1.0 C D:ASP257 4.1 18.3 1.0 NH2 B:ARG275 4.1 31.9 1.0 N D:SER259 4.2 15.4 1.0 C D:ARG258 4.3 17.9 1.0 CG D:ARG258 4.3 27.7 1.0 NH1 B:ARG275 4.5 38.4 1.0 CB D:SER259 4.6 23.5 1.0 CZ B:ARG275 4.6 41.5 1.0 CD D:ARG258 4.7 33.3 1.0 OG D:SER259 4.9 34.7 1.0 CA D:SER259 5.0 19.6 1.0

K.Murayama, M.Kato-Murayama, Y.Itoh, K.Miyazono, K.Miyazawa, M.Shirouzu. Structural Basis For Inhibitory Effects of SMAD7 on Tgf-Beta Family Signaling. J.Struct.Biol. V. 212 07661 2020.
ISSN: ESSN 1095-8657
PubMed: 33166654
DOI: 10.1016/J.JSB.2020.107661