Chlorine in PDB 4u3d: Lpxc From A.Aaeolicus in Complex with 4-[[4-[2-[4-(Morpholinomethyl) Phenyl]Ethynyl]Phenoxy]Methyl]Tetrahydropyran-4-Carbohydroxamic Acid (Compound 9)

The structure of Lpxc From A.Aaeolicus in Complex with 4-[[4-[2-[4-(Morpholinomethyl) Phenyl]Ethynyl]Phenoxy]Methyl]Tetrahydropyran-4-Carbohydroxamic Acid (Compound 9), PDB code: 4u3d 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)	35.05 / 1.25
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	65.865, 65.865, 133.282, 90.00, 90.00, 120.00
R / Rfree (%)	15.8 / 16.8

The structure of Lpxc From A.Aaeolicus in Complex with 4-[[4-[2-[4-(Morpholinomethyl) Phenyl]Ethynyl]Phenoxy]Methyl]Tetrahydropyran-4-Carbohydroxamic Acid (Compound 9) 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 4-[[4-[2-[4-(Morpholinomethyl) Phenyl]Ethynyl]Phenoxy]Methyl]Tetrahydropyran-4-Carbohydroxamic Acid (Compound 9) (pdb code 4u3d). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Lpxc From A.Aaeolicus in Complex with 4-[[4-[2-[4-(Morpholinomethyl) Phenyl]Ethynyl]Phenoxy]Methyl]Tetrahydropyran-4-Carbohydroxamic Acid (Compound 9), PDB code: 4u3d:

Chlorine binding site 1 out of 1 in the Lpxc From A.Aaeolicus in Complex with 4-[[4-[2-[4-(Morpholinomethyl) Phenyl]Ethynyl]Phenoxy]Methyl]Tetrahydropyran-4-Carbohydroxamic Acid (Compound 9)


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 4-[[4-[2-[4-(Morpholinomethyl) Phenyl]Ethynyl]Phenoxy]Methyl]Tetrahydropyran-4-Carbohydroxamic Acid (Compound 9) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:18.3 occ:1.00 ZN A:ZN303 2.3 16.9 1.0 O A:HOH469 2.9 28.9 1.0 OD1 A:ASN57 3.4 29.6 1.0 NE2 A:HIS58 3.5 13.7 1.0 N1 A:IMD301 3.6 21.9 1.0 NE2 A:HIS188 3.6 14.3 1.0 CD2 A:HIS58 3.7 13.6 1.0 CB A:ASN57 3.9 14.5 1.0 CE1 A:HIS188 3.9 14.5 1.0 CG2 A:VAL192 4.0 14.0 1.0 C2 A:IMD301 4.0 26.9 1.0 CG A:ASN57 4.1 30.6 1.0 CG1 A:VAL192 4.2 15.1 1.0 CB A:VAL192 4.3 14.3 1.0 C5 A:IMD301 4.7 25.8 1.0 CE1 A:HIS58 4.8 14.9 1.0 CD2 A:HIS188 4.8 15.3 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