Chlorine in PDB 6aom: Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate

Protein crystallography data

The structure of Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate, PDB code: 6aom was solved by R.L.Lieberman, D.J.E.Huard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.42 / 2.87
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.454, 84.233, 94.966, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 27.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate (pdb code 6aom). 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 Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate, PDB code: 6aom:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6aom

Go back to Chlorine Binding Sites List in 6aom
Chlorine binding site 1 out of 4 in the Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl409

b:38.1
occ:0.50
CL7 A:VC5409 0.0 38.1 0.5
CL7 A:VC5409 0.6 39.3 0.5
C06 A:VC5409 1.7 31.6 0.5
C06 A:VC5409 1.9 31.5 0.5
O05 A:VC5409 2.6 31.4 0.5
C04 A:VC5409 2.6 30.7 0.5
C04 A:VC5409 2.6 30.6 0.5
C08 A:VC5409 2.7 31.3 0.5
O05 A:VC5409 2.9 31.6 0.5
C09 A:VC5409 3.0 36.2 0.5
C08 A:VC5409 3.0 31.4 0.5
CD1 A:PHE199 3.3 32.7 1.0
C09 A:VC5409 3.5 36.5 0.5
CB A:PHE199 3.6 42.6 1.0
CG A:PHE199 3.7 37.5 1.0
C13 A:VC5409 3.9 44.8 0.5
C10 A:VC5409 3.9 39.5 0.5
C03 A:VC5409 3.9 30.1 0.5
C03 A:VC5409 3.9 29.9 0.5
C24 A:VC5409 4.0 30.5 0.5
CG A:ASN107 4.0 25.4 1.0
ND2 A:ASN107 4.0 33.1 1.0
C23 A:VC5409 4.0 44.8 0.5
C10 A:VC5409 4.1 39.7 0.5
CB A:ASN107 4.1 23.7 1.0
CE1 A:PHE199 4.2 28.7 1.0
C24 A:VC5409 4.2 30.6 0.5
CD1 A:ILE247 4.4 27.3 1.0
C02 A:VC5409 4.4 30.2 0.5
C11 A:VC5409 4.5 44.2 0.5
CA A:PHE199 4.5 38.5 1.0
OD1 A:ASN107 4.6 47.0 1.0
C02 A:VC5409 4.6 30.2 0.5
CD2 A:LEU163 4.6 36.8 1.0
O A:HOH501 4.6 40.2 0.5
C14 A:VC5409 4.7 45.8 0.5
CD2 A:PHE199 4.7 38.6 1.0
C12 A:VC5409 4.9 45.4 0.5

Chlorine binding site 2 out of 4 in 6aom

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Chlorine binding site 2 out of 4 in the Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl409

b:39.3
occ:0.50
CL7 A:VC5409 0.0 39.3 0.5
CL7 A:VC5409 0.6 38.1 0.5
C06 A:VC5409 1.6 31.6 0.5
C06 A:VC5409 1.7 31.5 0.5
C08 A:VC5409 2.3 31.3 0.5
C09 A:VC5409 2.5 36.2 0.5
C04 A:VC5409 2.7 30.7 0.5
C08 A:VC5409 2.7 31.4 0.5
C04 A:VC5409 2.7 30.6 0.5
O05 A:VC5409 2.9 31.4 0.5
C09 A:VC5409 2.9 36.5 0.5
O05 A:VC5409 3.2 31.6 0.5
C10 A:VC5409 3.3 39.5 0.5
C13 A:VC5409 3.4 44.8 0.5
C10 A:VC5409 3.5 39.7 0.5
C23 A:VC5409 3.6 44.8 0.5
C24 A:VC5409 3.7 30.5 0.5
CD1 A:PHE199 3.8 32.7 1.0
CB A:PHE199 3.8 42.6 1.0
C24 A:VC5409 3.9 30.6 0.5
C11 A:VC5409 3.9 44.2 0.5
C03 A:VC5409 3.9 29.9 0.5
C03 A:VC5409 4.0 30.1 0.5
CG A:PHE199 4.0 37.5 1.0
CG A:ASN107 4.0 25.4 1.0
CB A:ASN107 4.1 23.7 1.0
ND2 A:ASN107 4.1 33.1 1.0
C02 A:VC5409 4.3 30.2 0.5
CD2 A:LEU163 4.4 36.8 1.0
C14 A:VC5409 4.4 45.8 0.5
OD1 A:ASN107 4.4 47.0 1.0
C12 A:VC5409 4.4 45.4 0.5
C02 A:VC5409 4.4 30.2 0.5
C11 A:VC5409 4.5 44.7 0.5
O A:HOH501 4.6 40.2 0.5
CE1 A:PHE199 4.6 28.7 1.0
C22 A:VC5409 4.8 46.0 0.5
CD1 A:ILE247 4.8 27.3 1.0
CA A:PHE199 4.8 38.5 1.0
C25 A:VC5409 4.9 32.4 0.5
CD2 A:PHE199 4.9 38.6 1.0

Chlorine binding site 3 out of 4 in 6aom

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Chlorine binding site 3 out of 4 in the Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl409

b:41.2
occ:0.50
CL7 B:VC5409 0.0 41.2 0.5
CL7 B:VC5409 0.4 40.4 0.5
C06 B:VC5409 1.7 34.2 0.5
C06 B:VC5409 1.8 34.1 0.5
C04 B:VC5409 2.6 35.8 0.5
C04 B:VC5409 2.7 35.4 0.5
C08 B:VC5409 2.7 34.4 0.5
C08 B:VC5409 2.8 34.5 0.5
O05 B:VC5409 2.9 34.6 0.5
O05 B:VC5409 2.9 34.4 0.5
C09 B:VC5409 3.0 37.7 0.5
C09 B:VC5409 3.2 37.5 0.5
C10 B:VC5409 3.2 38.6 0.5
C10 B:VC5409 3.4 38.8 0.5
CD1 B:PHE199 3.5 28.4 1.0
CB B:PHE199 3.6 36.6 1.0
CG B:PHE199 3.8 30.9 1.0
C03 B:VC5409 3.9 33.8 0.5
C03 B:VC5409 4.0 33.4 0.5
C24 B:VC5409 4.0 33.4 0.5
CB B:ASN107 4.0 29.9 1.0
CG B:ASN107 4.0 34.0 1.0
C24 B:VC5409 4.0 33.5 0.5
ND2 B:ASN107 4.0 35.7 1.0
C15 B:VC5409 4.1 45.4 0.5
C23 B:VC5409 4.3 43.7 0.5
C11 B:VC5409 4.4 43.1 0.5
CE1 B:PHE199 4.4 24.4 1.0
C16 B:VC5409 4.4 44.4 0.5
C02 B:VC5409 4.5 32.0 0.5
C02 B:VC5409 4.5 32.0 0.5
CD1 B:ILE247 4.5 23.6 1.0
CD2 B:LEU163 4.6 30.1 1.0
OD1 B:ASN107 4.6 46.5 1.0
CA B:PHE199 4.7 33.8 1.0
C11 B:VC5409 4.7 42.9 0.5
CD2 B:PHE199 4.8 35.2 1.0
C14 B:VC5409 4.9 43.9 0.5

Chlorine binding site 4 out of 4 in 6aom

Go back to Chlorine Binding Sites List in 6aom
Chlorine binding site 4 out of 4 in the Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl409

b:40.4
occ:0.50
CL7 B:VC5409 0.0 40.4 0.5
CL7 B:VC5409 0.4 41.2 0.5
C06 B:VC5409 1.7 34.2 0.5
C06 B:VC5409 1.7 34.1 0.5
C08 B:VC5409 2.6 34.4 0.5
C04 B:VC5409 2.7 35.8 0.5
C04 B:VC5409 2.7 35.4 0.5
C08 B:VC5409 2.7 34.5 0.5
C09 B:VC5409 2.9 37.7 0.5
O05 B:VC5409 2.9 34.6 0.5
O05 B:VC5409 3.0 34.4 0.5
C09 B:VC5409 3.0 37.5 0.5
C10 B:VC5409 3.2 38.6 0.5
CD1 B:PHE199 3.4 28.4 1.0
C10 B:VC5409 3.5 38.8 0.5
CG B:PHE199 3.7 30.9 1.0
CB B:PHE199 3.7 36.6 1.0
C24 B:VC5409 3.9 33.4 0.5
C03 B:VC5409 4.0 33.8 0.5
C03 B:VC5409 4.0 33.4 0.5
C24 B:VC5409 4.0 33.5 0.5
CE1 B:PHE199 4.1 24.4 1.0
C15 B:VC5409 4.2 45.4 0.5
CD1 B:ILE247 4.3 23.6 1.0
CB B:ASN107 4.3 29.9 1.0
CD2 B:LEU163 4.3 30.1 1.0
C23 B:VC5409 4.4 43.7 0.5
CG B:ASN107 4.4 34.0 1.0
ND2 B:ASN107 4.4 35.7 1.0
C11 B:VC5409 4.4 43.1 0.5
C02 B:VC5409 4.4 32.0 0.5
C02 B:VC5409 4.5 32.0 0.5
C16 B:VC5409 4.5 44.4 0.5
CD2 B:PHE199 4.7 35.2 1.0
C11 B:VC5409 4.7 42.9 0.5
CA B:PHE199 4.8 33.8 1.0
OD1 B:ASN107 4.9 46.5 1.0
C14 B:VC5409 4.9 43.9 0.5

Reference:

V.M.Crowley, D.J.E.Huard, R.L.Lieberman, B.S.J.Blagg. Second Generation GRP94-Selective Inhibitors Provide Opportunities For the Inhibition of Metastatic Cancer. Chemistry V. 23 15775 2017.
ISSN: ISSN 1521-3765
PubMed: 28857290
DOI: 10.1002/CHEM.201703398
Page generated: Sat Dec 12 12:44:03 2020

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