Chlorine in PDB 5wmt: Structure of GRP94 N-Terminal Domain Bound to Resorcinylic Inhibitor Bnim.

The structure of Structure of GRP94 N-Terminal Domain Bound to Resorcinylic Inhibitor Bnim., PDB code: 5wmt was solved by N.S.Que, D.T.Gewirth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.54 / 2.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	94.412, 94.730, 179.250, 90.00, 90.00, 90.00
R / Rfree (%)	20.7 / 23.7

The structure of Structure of GRP94 N-Terminal Domain Bound to Resorcinylic Inhibitor Bnim. also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Structure of GRP94 N-Terminal Domain Bound to Resorcinylic Inhibitor Bnim. (pdb code 5wmt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of GRP94 N-Terminal Domain Bound to Resorcinylic Inhibitor Bnim., PDB code: 5wmt:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of GRP94 N-Terminal Domain Bound to Resorcinylic Inhibitor Bnim.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of GRP94 N-Terminal Domain Bound to Resorcinylic Inhibitor Bnim. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:74.4 occ:1.00 CL A:9QY405 0.0 74.4 1.0 CAW A:9QY405 1.7 60.2 1.0 CAU A:9QY405 2.7 58.9 1.0 CAY A:9QY405 2.7 63.6 1.0 OAC A:9QY405 2.9 55.2 1.0 CAO A:9QY405 2.9 59.9 1.0 O A:HOH503 3.4 65.7 1.0 CAN A:9QY405 3.5 59.8 1.0 O A:HOH501 3.6 60.7 1.0 OG1 A:THR245 3.7 59.1 1.0 CE A:MET154 3.8 66.1 1.0 CG A:MET154 4.0 59.5 1.0 CAM A:9QY405 4.0 58.4 1.0 CAZ A:9QY405 4.0 61.6 1.0 SD A:MET154 4.1 69.8 1.0 CB A:ALA111 4.2 56.5 1.0 CAX A:9QY405 4.2 65.6 1.0 NAQ A:9QY405 4.3 66.1 1.0 CB A:THR245 4.4 59.1 1.0 CAV A:9QY405 4.5 62.9 1.0 CG2 A:THR245 4.6 58.4 1.0 O A:GLY153 4.6 66.8 1.0 C A:GLY153 4.8 61.0 1.0 CA A:GLY153 4.9 61.0 1.0 N A:GLY153 5.0 58.5 1.0

Chlorine binding site 2 out of 4 in the Structure of GRP94 N-Terminal Domain Bound to Resorcinylic Inhibitor Bnim.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of GRP94 N-Terminal Domain Bound to Resorcinylic Inhibitor Bnim. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl405 b:78.5 occ:1.00 CL B:9QY405 0.0 78.5 1.0 CAW B:9QY405 1.8 65.7 1.0 CAU B:9QY405 2.7 59.8 1.0 CAY B:9QY405 2.7 65.9 1.0 OAC B:9QY405 2.9 58.0 1.0 CAO B:9QY405 2.9 59.7 1.0 CAN B:9QY405 3.5 60.2 1.0 OG1 B:THR245 3.8 62.0 1.0 O B:HOH504 3.8 63.5 1.0 CE B:MET154 3.8 62.9 1.0 SD B:MET154 4.0 70.8 1.0 CB B:ALA111 4.0 62.4 1.0 CAM B:9QY405 4.0 60.7 1.0 CAZ B:9QY405 4.0 61.0 1.0 CG B:MET154 4.0 66.6 1.0 CAX B:9QY405 4.3 64.9 1.0 NAQ B:9QY405 4.4 67.8 1.0 CB B:THR245 4.5 57.1 1.0 CAV B:9QY405 4.5 63.2 1.0 O B:GLY153 4.8 66.7 1.0 CG2 B:THR245 4.9 57.7 1.0 C B:GLY153 4.9 67.6 1.0 CA B:GLY153 5.0 65.7 1.0

Chlorine binding site 3 out of 4 in the Structure of GRP94 N-Terminal Domain Bound to Resorcinylic Inhibitor Bnim.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of GRP94 N-Terminal Domain Bound to Resorcinylic Inhibitor Bnim. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl406 b:82.9 occ:1.00 CL C:9QY406 0.0 82.9 1.0 CAW C:9QY406 1.7 63.9 1.0 CAU C:9QY406 2.7 62.2 1.0 CAY C:9QY406 2.7 66.5 1.0 OAC C:9QY406 2.9 65.3 1.0 CAO C:9QY406 2.9 61.9 1.0 CAN C:9QY406 3.5 58.1 1.0 OG1 C:THR245 3.8 61.8 1.0 CE C:MET154 3.8 62.4 1.0 SD C:MET154 4.0 72.5 1.0 CG C:MET154 4.0 67.3 1.0 CAM C:9QY406 4.0 63.2 1.0 CAZ C:9QY406 4.0 62.5 1.0 CB C:ALA111 4.1 62.5 1.0 CAX C:9QY406 4.3 63.3 1.0 NAQ C:9QY406 4.4 60.0 1.0 CB C:THR245 4.4 56.4 1.0 CAV C:9QY406 4.5 62.3 1.0 CG2 C:THR245 4.8 58.4 1.0 O C:GLY153 4.8 67.2 1.0 C C:GLY153 4.9 65.7 1.0

Chlorine binding site 4 out of 4 in the Structure of GRP94 N-Terminal Domain Bound to Resorcinylic Inhibitor Bnim.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of GRP94 N-Terminal Domain Bound to Resorcinylic Inhibitor Bnim. within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl405 b:70.0 occ:1.00 CL D:9QY405 0.0 70.0 1.0 CAW D:9QY405 1.7 61.7 1.0 CAU D:9QY405 2.7 55.9 1.0 CAY D:9QY405 2.7 63.5 1.0 OAC D:9QY405 2.8 57.6 1.0 CAO D:9QY405 3.0 57.8 1.0 O D:HOH505 3.1 64.7 1.0 CAN D:9QY405 3.6 63.3 1.0 O D:HOH507 3.6 64.0 1.0 OG1 D:THR245 3.7 60.9 1.0 CE D:MET154 3.9 64.5 1.0 CG D:MET154 4.0 58.1 1.0 CAM D:9QY405 4.0 58.3 1.0 CAZ D:9QY405 4.0 61.2 1.0 SD D:MET154 4.1 65.4 1.0 CB D:ALA111 4.1 53.3 1.0 NAQ D:9QY405 4.2 68.8 1.0 CAX D:9QY405 4.2 64.7 1.0 CB D:THR245 4.5 58.7 1.0 CAV D:9QY405 4.5 62.5 1.0 CG2 D:THR245 4.6 59.6 1.0 O D:GLY153 4.9 64.4 1.0 C D:GLY153 4.9 62.0 1.0

N.L.S.Que, V.M.Crowley, A.S.Duerfeldt, J.Zhao, C.N.Kent, B.S.J.Blagg, D.T.Gewirth. Structure Based Design of A GRP94-Selective Inhibitor: Exploiting A Key Residue in GRP94 to Optimize Paralog-Selective Binding. J. Med. Chem. V. 61 2793 2018.
ISSN: ISSN 1520-4804
PubMed: 29528635
DOI: 10.1021/ACS.JMEDCHEM.7B01608