Chlorine in PDB 6c91: Structure of GRP94 with A Resorcinylic Inhibitor.

The structure of Structure of GRP94 with A Resorcinylic Inhibitor., PDB code: 6c91 was solved by N.L.S.Que, D.T.Gewirth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.61 / 2.90
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	95.050, 95.050, 178.589, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 24.1

The binding sites of Chlorine atom in the Structure of GRP94 with A Resorcinylic Inhibitor. (pdb code 6c91). 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 with A Resorcinylic Inhibitor., PDB code: 6c91:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of GRP94 with A Resorcinylic Inhibitor.


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 with A Resorcinylic Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl403 b:96.2 occ:1.00 CLB C:EQD403 0.0 96.2 1.0 CAB C:EQD403 1.7 78.4 1.0 CAW C:EQD403 2.7 67.3 1.0 CAC C:EQD403 2.7 87.7 1.0 O C:HOH510 2.8 66.3 1.0 OAX C:EQD403 2.8 69.8 1.0 CAD C:EQD403 3.0 73.0 1.0 O C:HOH507 3.1 58.2 1.0 O C:HOH512 3.7 62.6 1.0 CAE C:EQD403 3.7 68.0 1.0 CAV C:EQD403 4.0 64.9 1.0 CAR C:EQD403 4.0 73.6 1.0 CD1 C:ILE247 4.2 57.6 1.0 CAQ C:EQD403 4.3 71.6 1.0 ND2 C:ASN107 4.4 81.1 1.0 CB C:ASN107 4.4 68.8 1.0 CAT C:EQD403 4.5 61.9 1.0 CAK C:EQD403 4.7 68.5 1.0 CG C:ASN107 4.8 82.3 1.0 CAL C:EQD403 4.8 71.0 1.0 CAF C:EQD403 4.9 74.2 1.0 CG1 C:ILE247 4.9 61.9 1.0 CAP C:EQD403 4.9 66.8 1.0

Chlorine binding site 2 out of 4 in the Structure of GRP94 with A Resorcinylic Inhibitor.


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 with A Resorcinylic Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl403 b:86.6 occ:1.00 CLR C:EQD403 0.0 86.6 1.0 CAR C:EQD403 1.8 73.6 1.0 CAT C:EQD403 2.7 61.9 1.0 CAC C:EQD403 2.8 87.7 1.0 OAU C:EQD403 2.8 63.3 1.0 CAD C:EQD403 3.2 73.0 1.0 O C:HOH502 3.6 67.7 1.0 CAE C:EQD403 3.6 68.0 1.0 O C:HOH503 3.7 61.2 1.0 OG1 C:THR245 3.8 67.7 1.0 CG C:MET154 3.9 70.8 1.0 CAV C:EQD403 4.0 64.9 1.0 CE C:MET154 4.0 74.2 1.0 CB C:ALA111 4.1 57.0 1.0 CAB C:EQD403 4.1 78.4 1.0 SD C:MET154 4.3 84.6 1.0 CAF C:EQD403 4.4 74.2 1.0 NAG C:EQD403 4.4 72.7 1.0 O C:GLY153 4.5 73.0 1.0 CAW C:EQD403 4.5 67.3 1.0 CB C:THR245 4.6 63.9 1.0 CG2 C:THR245 4.6 62.0 1.0 C C:GLY153 4.7 58.9 1.0 CA C:GLY153 4.9 57.9 1.0 N C:GLY153 5.0 60.4 1.0

Chlorine binding site 3 out of 4 in the Structure of GRP94 with A Resorcinylic Inhibitor.


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 with A Resorcinylic Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl405 b:96.3 occ:1.00 CLB B:EQD405 0.0 96.3 1.0 CAB B:EQD405 1.8 70.6 1.0 CAW B:EQD405 2.8 73.0 1.0 CAC B:EQD405 2.8 76.3 1.0 OAX B:EQD405 3.0 75.0 1.0 CAD B:EQD405 3.0 78.1 1.0 O B:HOH503 3.6 65.7 1.0 CAE B:EQD405 3.6 77.3 1.0 OG1 B:THR245 3.7 69.1 1.0 CAV B:EQD405 4.1 77.0 1.0 CB B:ALA111 4.1 68.1 1.0 CAR B:EQD405 4.1 77.1 1.0 CE B:MET154 4.1 77.6 1.0 SD B:MET154 4.2 85.3 1.0 CG B:MET154 4.2 81.0 1.0 NAG B:EQD405 4.3 84.5 1.0 CAF B:EQD405 4.3 76.2 1.0 CB B:THR245 4.3 64.1 1.0 CAT B:EQD405 4.6 73.9 1.0 CG2 B:THR245 4.7 69.5 1.0 O B:GLY153 4.8 78.7 1.0 C B:GLY153 4.9 79.2 1.0 CA B:GLY153 5.0 76.1 1.0

Chlorine binding site 4 out of 4 in the Structure of GRP94 with A Resorcinylic Inhibitor.


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 with A Resorcinylic Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl405 b:98.9 occ:1.00 CLR B:EQD405 0.0 98.9 1.0 CAR B:EQD405 1.8 77.1 1.0 CAT B:EQD405 2.8 73.9 1.0 CAC B:EQD405 2.8 76.3 1.0 OAU B:EQD405 3.0 68.2 1.0 CAD B:EQD405 3.1 78.1 1.0 O B:HOH513 3.3 56.8 1.0 O B:HOH508 3.3 64.3 1.0 CAE B:EQD405 3.7 77.3 1.0 O B:HOH520 3.7 51.0 1.0 CAV B:EQD405 4.1 77.0 1.0 CAB B:EQD405 4.1 70.6 1.0 CD1 B:ILE247 4.1 55.0 1.0 ND2 B:ASN107 4.1 72.2 1.0 CAQ B:EQD405 4.2 73.5 1.0 CB B:ASN107 4.3 65.8 1.0 CAW B:EQD405 4.6 73.0 1.0 CG B:ASN107 4.7 72.1 1.0 CAL B:EQD405 4.7 72.6 1.0 CAK B:EQD405 4.8 72.6 1.0 CAP B:EQD405 4.8 71.9 1.0 CG1 B:ILE247 4.9 65.6 1.0 CAF B:EQD405 4.9 76.2 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