Chlorine in PDB 4u3b: Lpxc From A.Aaeolicus in Complex with the Mmp Inhibitor 4-[[4-(4- Chlorophenoxy)Phenyl]Sulfanylmethyl]Tetrahydropyran-4-Carbohydroxamic Acid - Compound 2

The structure of Lpxc From A.Aaeolicus in Complex with the Mmp Inhibitor 4-[[4-(4- Chlorophenoxy)Phenyl]Sulfanylmethyl]Tetrahydropyran-4-Carbohydroxamic Acid - Compound 2, PDB code: 4u3b was solved by N.B.Olivier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.80 / 1.34
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	65.929, 65.929, 133.556, 90.00, 90.00, 120.00
R / Rfree (%)	16.3 / 18.4

The structure of Lpxc From A.Aaeolicus in Complex with the Mmp Inhibitor 4-[[4-(4- Chlorophenoxy)Phenyl]Sulfanylmethyl]Tetrahydropyran-4-Carbohydroxamic Acid - Compound 2 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Lpxc From A.Aaeolicus in Complex with the Mmp Inhibitor 4-[[4-(4- Chlorophenoxy)Phenyl]Sulfanylmethyl]Tetrahydropyran-4-Carbohydroxamic Acid - Compound 2 (pdb code 4u3b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Lpxc From A.Aaeolicus in Complex with the Mmp Inhibitor 4-[[4-(4- Chlorophenoxy)Phenyl]Sulfanylmethyl]Tetrahydropyran-4-Carbohydroxamic Acid - Compound 2, PDB code: 4u3b:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Lpxc From A.Aaeolicus in Complex with the Mmp Inhibitor 4-[[4-(4- Chlorophenoxy)Phenyl]Sulfanylmethyl]Tetrahydropyran-4-Carbohydroxamic Acid - Compound 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Lpxc From A.Aaeolicus in Complex with the Mmp Inhibitor 4-[[4-(4- Chlorophenoxy)Phenyl]Sulfanylmethyl]Tetrahydropyran-4-Carbohydroxamic Acid - Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:23.1 occ:1.00 ZN A:ZN303 2.4 22.7 1.0 O A:HOH479 2.7 30.8 1.0 OD1 A:ASN57 3.3 35.4 1.0 NE2 A:HIS58 3.6 17.8 1.0 N3 A:IMD301 3.6 24.9 1.0 NE2 A:HIS188 3.6 17.4 1.0 CB A:ASN57 3.8 19.4 1.0 CD2 A:HIS58 3.8 18.0 1.0 CG2 A:VAL192 4.0 18.4 1.0 CG A:ASN57 4.0 39.1 1.0 C4 A:IMD301 4.0 28.0 1.0 CE1 A:HIS188 4.0 18.6 1.0 CG1 A:VAL192 4.4 21.4 1.0 CB A:VAL192 4.4 19.0 1.0 C2 A:IMD301 4.8 27.1 1.0 CE1 A:HIS58 4.9 19.1 1.0 CD2 A:HIS188 4.9 19.5 1.0 CD1 A:LEU194 4.9 16.8 1.0

Chlorine binding site 2 out of 3 in the Lpxc From A.Aaeolicus in Complex with the Mmp Inhibitor 4-[[4-(4- Chlorophenoxy)Phenyl]Sulfanylmethyl]Tetrahydropyran-4-Carbohydroxamic Acid - Compound 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Lpxc From A.Aaeolicus in Complex with the Mmp Inhibitor 4-[[4-(4- Chlorophenoxy)Phenyl]Sulfanylmethyl]Tetrahydropyran-4-Carbohydroxamic Acid - Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:18.6 occ:1.00 O A:HOH587 3.0 25.7 1.0 O A:HOH508 3.3 41.6 1.0 N A:HIS58 3.5 15.2 1.0 CD2 A:HIS253 3.7 15.6 1.0 N A:HIS253 3.8 14.4 1.0 CA A:HIS58 3.9 14.6 1.0 C19 A:3BW306 3.9 21.1 1.0 O A:THR56 4.0 19.0 1.0 C18 A:3BW306 4.1 17.5 1.0 CG A:HIS253 4.3 13.9 1.0 CA A:GLY252 4.3 17.6 1.0 CB A:HIS253 4.5 14.1 1.0 C A:GLY252 4.6 15.7 1.0 C A:ASN57 4.6 16.6 1.0 NE2 A:HIS253 4.6 16.1 1.0 C A:HIS58 4.7 15.0 1.0 CA A:ASN57 4.7 16.6 1.0 CA A:HIS253 4.7 13.9 1.0 ND1 A:HIS58 4.8 19.3 1.0 O20 A:3BW306 4.8 22.0 1.0 N A:SER59 4.9 13.0 1.0

Chlorine binding site 3 out of 3 in the Lpxc From A.Aaeolicus in Complex with the Mmp Inhibitor 4-[[4-(4- Chlorophenoxy)Phenyl]Sulfanylmethyl]Tetrahydropyran-4-Carbohydroxamic Acid - Compound 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Lpxc From A.Aaeolicus in Complex with the Mmp Inhibitor 4-[[4-(4- Chlorophenoxy)Phenyl]Sulfanylmethyl]Tetrahydropyran-4-Carbohydroxamic Acid - Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:21.0 occ:1.00 CL1 A:3BW306 0.0 21.0 1.0 C11 A:3BW306 1.7 18.8 1.0 C10 A:3BW306 2.7 17.9 1.0 C12 A:3BW306 2.7 18.8 1.0 O A:HOH499 3.6 39.6 1.0 CA A:SER199 3.7 13.7 1.0 N A:SER199 3.9 13.9 1.0 O A:HOH438 3.9 25.9 1.0 O A:GLY198 3.9 15.1 1.0 CG2 A:VAL205 3.9 15.9 1.0 C A:GLY198 3.9 14.3 1.0 C9 A:3BW306 4.0 18.0 1.0 C13 A:3BW306 4.0 18.3 1.0 C A:SER199 4.0 15.1 1.0 CD1 A:ILE186 4.2 29.6 1.0 C8 A:3BW306 4.5 18.6 1.0 N A:LEU200 4.5 15.5 1.0 O A:SER199 4.5 14.1 1.0 O A:HOH657 4.8 62.0 1.0 CA A:GLY198 4.8 13.2 1.0 CD2 A:LEU200 4.9 20.2 1.0

K.Murphy-Benenato, N.B.Olivier, A.Choy, P.Ross, M.Miller, M.Hale. Synthesis, Structure and Sar of Pyran-Based Lpxc Inhibitors Acs Med.Chem.Lett. 2014.
ISSN: ISSN 1948-5875
DOI: 10.1021/ML500210X