Chlorine in PDB 6vgi: Crystal Structures of Flap Bound to Mk-866

The structure of Crystal Structures of Flap Bound to Mk-866, PDB code: 6vgi was solved by J.D.Ho, M.R.Lee, C.T.Rauch, K.Aznavour, J.S.Park, J.G.Luz, S.Antonysamy, B.Condon, M.Maletic, A.Zhang, M.J.Hickey, N.E.Hughes, S.Chandrasekhar, A.V.Sloan, K.Gooding, A.Harvey, X.P.Yu, S.D.Kahl, B.H.Norman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.61
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	214.418, 66.297, 109.430, 90.00, 101.53, 90.00
R / Rfree (%)	25.9 / 27.6

The binding sites of Chlorine atom in the Crystal Structures of Flap Bound to Mk-866 (pdb code 6vgi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structures of Flap Bound to Mk-866, PDB code: 6vgi:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structures of Flap Bound to Mk-866


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structures of Flap Bound to Mk-866 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:73.8 occ:1.00 CL1 A:QY7201 0.0 73.8 1.0 C13 A:QY7201 1.7 67.1 1.0 C6 A:QY7201 2.7 64.6 1.0 C5 A:QY7201 2.7 64.9 1.0 CD1 A:PHE25 3.2 54.4 1.0 CB A:PHE25 3.7 50.8 1.0 CG A:PHE25 3.9 53.5 1.0 C3 A:QY7201 4.0 62.5 1.0 C2 A:QY7201 4.0 64.2 1.0 CE1 A:PHE25 4.2 57.5 1.0 CA A:PHE25 4.2 50.0 1.0 C9 A:QY7201 4.5 63.9 1.0 N A:PHE25 4.7 48.5 1.0 CG1 A:VAL21 4.7 43.2 1.0 O A:VAL21 4.8 45.3 1.0

Chlorine binding site 2 out of 6 in the Crystal Structures of Flap Bound to Mk-866


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structures of Flap Bound to Mk-866 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:70.4 occ:1.00 CL1 B:QY7201 0.0 70.4 1.0 C13 B:QY7201 1.7 58.6 1.0 C6 B:QY7201 2.7 57.3 1.0 C5 B:QY7201 2.7 57.7 1.0 CD1 C:PHE25 3.8 49.0 1.0 CB C:PHE25 3.9 41.0 1.0 C3 B:QY7201 4.0 54.3 1.0 C2 B:QY7201 4.0 55.9 1.0 CA C:PHE25 4.1 39.8 1.0 CG C:PHE25 4.3 45.6 1.0 N C:PHE25 4.5 38.3 1.0 C9 B:QY7201 4.5 51.7 1.0 O C:VAL21 4.8 34.9 1.0 CE1 C:PHE25 4.8 48.7 1.0 CG1 C:VAL21 5.0 32.3 1.0

Chlorine binding site 3 out of 6 in the Crystal Structures of Flap Bound to Mk-866


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structures of Flap Bound to Mk-866 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:77.4 occ:1.00 CL1 B:QY7202 0.0 77.4 1.0 C13 B:QY7202 1.7 69.6 1.0 C6 B:QY7202 2.7 68.5 1.0 C5 B:QY7202 2.7 66.5 1.0 CD1 B:PHE25 3.4 51.2 1.0 CB B:PHE25 3.7 46.4 1.0 C3 B:QY7202 4.0 68.3 1.0 C2 B:QY7202 4.0 66.2 1.0 CG B:PHE25 4.0 48.0 1.0 CA B:PHE25 4.0 45.8 1.0 CE1 B:PHE25 4.4 50.9 1.0 C9 B:QY7202 4.5 66.7 1.0 N B:PHE25 4.6 45.3 1.0 O B:VAL21 4.9 39.5 1.0

Chlorine binding site 4 out of 6 in the Crystal Structures of Flap Bound to Mk-866


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structures of Flap Bound to Mk-866 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:76.2 occ:1.00 CL1 C:QY7201 0.0 76.2 1.0 C13 C:QY7201 1.7 68.4 1.0 C6 C:QY7201 2.7 65.3 1.0 C5 C:QY7201 2.7 66.9 1.0 CD1 D:PHE25 3.2 38.2 1.0 CB D:PHE25 3.5 41.7 1.0 CG D:PHE25 3.8 39.2 1.0 CA D:PHE25 4.0 42.4 1.0 C3 C:QY7201 4.0 60.8 1.0 C2 C:QY7201 4.0 63.0 1.0 CE1 D:PHE25 4.3 41.0 1.0 N D:PHE25 4.5 42.8 1.0 O D:VAL21 4.5 38.8 1.0 C9 C:QY7201 4.5 61.5 1.0 CG1 D:VAL21 4.8 34.6 1.0

Chlorine binding site 5 out of 6 in the Crystal Structures of Flap Bound to Mk-866


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structures of Flap Bound to Mk-866 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl201 b:73.0 occ:1.00 CL1 E:QY7201 0.0 73.0 1.0 C13 E:QY7201 1.7 65.2 1.0 C6 E:QY7201 2.7 64.3 1.0 C5 E:QY7201 2.7 60.8 1.0 CD1 E:PHE25 3.6 42.7 1.0 CB E:PHE25 3.8 40.1 1.0 C3 E:QY7201 4.0 60.5 1.0 C2 E:QY7201 4.0 57.8 1.0 CA E:PHE25 4.0 40.3 1.0 CG E:PHE25 4.2 41.4 1.0 N E:PHE25 4.4 39.8 1.0 C9 E:QY7201 4.5 58.2 1.0 CE1 E:PHE25 4.6 42.4 1.0 O E:VAL21 4.7 40.4 1.0 CG1 E:VAL21 4.9 40.2 1.0

Chlorine binding site 6 out of 6 in the Crystal Structures of Flap Bound to Mk-866


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structures of Flap Bound to Mk-866 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl201 b:74.6 occ:1.00 CL1 F:QY7201 0.0 74.6 1.0 C13 F:QY7201 1.7 68.0 1.0 C6 F:QY7201 2.7 66.8 1.0 C5 F:QY7201 2.7 66.0 1.0 CD1 F:PHE25 3.5 44.9 1.0 CB F:PHE25 3.8 41.6 1.0 C3 F:QY7201 4.0 63.4 1.0 C2 F:QY7201 4.0 63.5 1.0 CG F:PHE25 4.1 43.1 1.0 CA F:PHE25 4.3 41.2 1.0 CE1 F:PHE25 4.5 44.1 1.0 C9 F:QY7201 4.5 61.6 1.0 N F:PHE25 4.9 40.4 1.0 O F:VAL21 4.9 40.0 1.0 CG1 F:VAL21 4.9 33.2 1.0

J.D.Ho, M.R.Lee, C.T.Rauch, K.Aznavour, J.S.Park, J.G.Luz, S.Antonysamy, B.Condon, M.Maletic, A.Zhang, M.J.Hickey, N.E.Hughes, S.Chandrasekhar, A.V.Sloan, K.Gooding, A.Harvey, X.P.Yu, S.D.Kahl, B.H.Norman. Structure-Based, Multi-Targeted Drug Discovery Approach to Eicosanoid Inhibition: Dual Inhibitors of Mpges-1 and 5-Lipoxygenase Activating Protein (Flap). Biochim Biophys Acta Gen 29800 2020SUBJ.
ISSN: ISSN 1872-8006
PubMed: 33246032
DOI: 10.1016/J.BBAGEN.2020.129800