Chlorine in PDB 6bpp: E. Coli Msba in Complex with Lps and Inhibitor G092

The structure of E. Coli Msba in Complex with Lps and Inhibitor G092, PDB code: 6bpp was solved by H.Ho, C.M.Koth, J.Payandeh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.17 / 2.92
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	256.286, 89.786, 72.509, 90.00, 91.29, 90.00
R / Rfree (%)	25.8 / 27.8

The binding sites of Chlorine atom in the E. Coli Msba in Complex with Lps and Inhibitor G092 (pdb code 6bpp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the E. Coli Msba in Complex with Lps and Inhibitor G092, PDB code: 6bpp:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the E. Coli Msba in Complex with Lps and Inhibitor G092


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of E. Coli Msba in Complex with Lps and Inhibitor G092 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:61.3 occ:1.00 CL10 A:E1M601 0.0 61.3 1.0 C9 A:E1M601 1.7 33.5 1.0 C4 A:E1M601 2.7 29.5 1.0 C8 A:E1M601 2.7 30.2 1.0 C2 A:E1M601 3.0 37.9 1.0 N11 A:E1M601 3.1 42.0 1.0 O A:ALA259 3.2 38.3 1.0 CB A:ALA259 3.3 48.4 1.0 CA A:ALA259 3.4 46.9 1.0 C30 A:E1M601 3.6 45.3 1.0 C A:ALA259 3.7 46.5 1.0 C1 A:E1M601 3.8 50.6 1.0 C19 A:E1M601 4.0 42.5 1.0 C5 A:E1M601 4.0 36.5 1.0 C7 A:E1M601 4.0 27.9 1.0 CB A:ALA262 4.1 46.3 1.0 O13 A:E1M601 4.2 42.0 1.0 CG A:LEU263 4.3 27.8 1.0 C29 A:E1M601 4.4 36.5 1.0 C14 A:E1M601 4.5 49.1 1.0 C6 A:E1M601 4.5 28.9 1.0 CD1 A:LEU171 4.7 82.3 1.0 CD2 A:LEU263 4.8 39.6 1.0 N A:ALA259 4.8 39.1 1.0 N A:LEU263 4.8 46.2 1.0 N A:SER260 4.9 42.6 1.0 CG1 A:VAL178 4.9 46.3 1.0 CD1 A:LEU263 5.0 53.2 1.0

Chlorine binding site 2 out of 4 in the E. Coli Msba in Complex with Lps and Inhibitor G092


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of E. Coli Msba in Complex with Lps and Inhibitor G092 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:46.7 occ:1.00 CL12 A:E1M601 0.0 46.7 1.0 C5 A:E1M601 1.7 36.5 1.0 C4 A:E1M601 2.7 29.5 1.0 O13 A:E1M601 2.7 42.0 1.0 C6 A:E1M601 2.7 28.9 1.0 C2 A:E1M601 3.0 37.9 1.0 C1 A:E1M601 3.3 50.6 1.0 C14 A:E1M601 3.4 49.1 1.0 CB A:ALA175 3.4 41.4 1.0 C15 A:E1M601 3.8 44.1 1.0 CZ A:PHE157 4.0 53.3 1.0 C9 A:E1M601 4.0 33.5 1.0 CG A:LEU171 4.0 51.6 1.0 C7 A:E1M601 4.0 27.9 1.0 O A:LEU171 4.0 54.0 1.0 CD2 A:LEU171 4.1 59.5 1.0 CA A:ALA175 4.2 50.0 1.0 C19 A:E1M601 4.3 42.5 1.0 CD1 A:LEU298 4.4 41.4 1.0 C8 A:E1M601 4.5 30.2 1.0 C A:LEU171 4.6 56.4 1.0 CE1 A:PHE157 4.7 61.9 1.0 CB A:LEU171 4.8 57.9 1.0 N A:ALA175 4.9 50.2 1.0 C16 A:E1M601 4.9 40.5 1.0 CE2 A:PHE157 4.9 59.1 1.0

Chlorine binding site 3 out of 4 in the E. Coli Msba in Complex with Lps and Inhibitor G092


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of E. Coli Msba in Complex with Lps and Inhibitor G092 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:47.7 occ:1.00 CL10 B:E1M601 0.0 47.7 1.0 C9 B:E1M601 1.7 40.6 1.0 C8 B:E1M601 2.7 39.5 1.0 C4 B:E1M601 2.7 41.6 1.0 N11 B:E1M601 3.0 42.8 1.0 C2 B:E1M601 3.0 51.4 1.0 CB B:ALA259 3.4 40.5 1.0 O B:ALA259 3.4 41.1 1.0 CA B:ALA259 3.4 42.3 1.0 C1 B:E1M601 3.7 54.5 1.0 C30 B:E1M601 3.8 41.5 1.0 C B:ALA259 3.8 43.5 1.0 CB B:ALA262 3.9 47.2 1.0 C7 B:E1M601 4.0 39.8 1.0 C5 B:E1M601 4.0 41.7 1.0 C19 B:E1M601 4.2 59.2 1.0 CG B:LEU263 4.3 46.6 1.0 O13 B:E1M601 4.3 59.0 1.0 CD1 B:LEU171 4.5 50.4 1.0 C6 B:E1M601 4.5 43.8 1.0 C29 B:E1M601 4.5 51.2 1.0 CD2 B:LEU263 4.7 47.8 1.0 CD1 B:LEU263 4.7 56.7 1.0 C14 B:E1M601 4.7 61.5 1.0 CG1 B:VAL178 4.8 62.6 1.0 N B:ALA259 4.8 43.0 1.0 CG2 B:VAL178 4.8 66.8 1.0 N B:LEU263 4.9 51.2 1.0

Chlorine binding site 4 out of 4 in the E. Coli Msba in Complex with Lps and Inhibitor G092


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of E. Coli Msba in Complex with Lps and Inhibitor G092 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:0.6 occ:1.00 CL12 B:E1M601 0.0 0.6 1.0 C5 B:E1M601 1.7 41.7 1.0 C6 B:E1M601 2.7 43.8 1.0 O13 B:E1M601 2.7 59.0 1.0 C4 B:E1M601 2.7 41.6 1.0 C2 B:E1M601 3.1 51.4 1.0 C14 B:E1M601 3.3 61.5 1.0 C1 B:E1M601 3.5 54.5 1.0 C15 B:E1M601 3.8 57.2 1.0 CZ B:PHE157 3.8 61.9 1.0 CB B:ALA175 4.0 57.5 1.0 C7 B:E1M601 4.0 39.8 1.0 CD1 B:LEU298 4.0 47.6 1.0 C9 B:E1M601 4.0 40.6 1.0 C19 B:E1M601 4.1 59.2 1.0 CD2 B:LEU171 4.2 42.6 1.0 CG B:LEU171 4.4 45.7 1.0 C8 B:E1M601 4.5 39.5 1.0 CE1 B:PHE157 4.7 58.9 1.0 CE2 B:PHE157 4.7 64.3 1.0 O B:LEU171 4.7 56.7 1.0 CA B:ALA175 4.7 61.1 1.0 C16 B:E1M601 4.9 63.2 1.0

H.Ho, A.Miu, M.K.Alexander, N.K.Garcia, A.Oh, I.Zilberleyb, M.Reichelt, C.D.Austin, C.Tam, S.Shriver, H.Hu, S.S.Labadie, J.Liang, L.Wang, J.Wang, Y.Lu, H.E.Purkey, J.Quinn, Y.Franke, K.Clark, M.H.Beresini, M.W.Tan, B.D.Sellers, T.Maurer, M.F.T.Koehler, A.T.Wecksler, J.R.Kiefer, V.Verma, Y.Xu, M.Nishiyama, J.Payandeh, C.M.Koth. Structural Basis For Dual-Mode Inhibition of the Abc Transporter Msba. Nature V. 557 196 2018.
ISSN: ESSN 1476-4687
PubMed: 29720648
DOI: 10.1038/S41586-018-0083-5