Chlorine in PDB 4ono: CD1C in Complex with Pm (Phosphomycoketide)

The structure of CD1C in Complex with Pm (Phosphomycoketide), PDB code: 4ono was solved by S.Roy, E.J.Adams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.55 / 2.71
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.312, 86.978, 89.574, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 27.1

The binding sites of Chlorine atom in the CD1C in Complex with Pm (Phosphomycoketide) (pdb code 4ono). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the CD1C in Complex with Pm (Phosphomycoketide), PDB code: 4ono:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the CD1C in Complex with Pm (Phosphomycoketide)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CD1C in Complex with Pm (Phosphomycoketide) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:71.0 occ:1.00 HG1 A:THR281 2.4 69.6 1.0 HH21 A:ARG284 2.4 73.9 1.0 HE A:ARG284 2.9 63.8 1.0 OG A:SER280 2.9 74.8 1.0 HG A:SER280 3.0 89.7 1.0 OG1 A:THR281 3.1 58.0 1.0 NH2 A:ARG284 3.2 61.5 1.0 HA A:THR281 3.4 75.6 1.0 H A:THR281 3.4 63.2 1.0 N A:THR281 3.6 52.7 1.0 NE A:ARG284 3.7 53.1 1.0 CA A:THR281 3.8 63.0 1.0 HH22 A:ARG284 3.8 73.9 1.0 HG23 A:THR281 3.8 82.8 1.0 CZ A:ARG284 3.9 62.0 1.0 CB A:THR281 3.9 61.2 1.0 C A:SER280 4.3 61.7 1.0 CB A:SER280 4.3 63.5 1.0 CG2 A:THR281 4.4 69.0 1.0 HB3 A:SER280 4.6 76.2 1.0 HB A:THR281 4.8 73.4 1.0 HG21 A:THR281 4.8 82.8 1.0 HB3 A:ARG284 4.8 53.1 1.0 CA A:SER280 4.9 62.6 1.0 HB2 A:SER280 4.9 76.2 1.0 O A:SER280 4.9 74.5 1.0 CD A:ARG284 4.9 45.9 1.0 HD3 A:ARG284 4.9 55.0 1.0

Chlorine binding site 2 out of 6 in the CD1C in Complex with Pm (Phosphomycoketide)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of CD1C in Complex with Pm (Phosphomycoketide) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:47.1 occ:1.00 HE22 A:GLN8 2.9 53.3 1.0 HE A:ARG362 2.9 67.0 1.0 HH21 A:ARG362 3.0 68.8 1.0 HA3 A:GLY349 3.3 58.6 1.0 HE21 A:GLN8 3.3 53.3 1.0 NE2 A:GLN8 3.4 44.4 1.0 H A:ASP350 3.7 60.1 1.0 NE A:ARG362 3.7 55.8 1.0 NH2 A:ARG362 3.7 57.4 1.0 HA2 A:GLY349 3.8 58.6 1.0 CA A:GLY349 4.0 48.8 1.0 HG2 A:ARG362 4.1 50.4 1.0 CZ A:ARG362 4.1 52.1 1.0 HH22 A:ARG362 4.3 68.8 1.0 N A:ASP350 4.4 50.1 1.0 HD11 A:LEU352 4.4 50.6 1.0 HG3 A:ARG362 4.6 50.4 1.0 CG A:ARG362 4.7 42.0 1.0 CD A:GLN8 4.7 44.8 1.0 CD A:ARG362 4.8 47.6 1.0 C A:GLY349 4.8 47.7 1.0 HG2 A:GLN8 4.8 48.7 1.0 OD2 A:ASP350 4.9 72.9 1.0

Chlorine binding site 3 out of 6 in the CD1C in Complex with Pm (Phosphomycoketide)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of CD1C in Complex with Pm (Phosphomycoketide) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:75.4 occ:1.00 HB2 A:LYS48 3.8 61.0 1.0 HG3 A:GLU47 4.4 58.6 1.0 HZ3 A:LYS48 4.5 75.9 1.0 HZ2 A:LYS48 4.6 75.9 1.0 HD3 A:LYS48 4.6 60.1 1.0 CB A:LYS48 4.7 50.8 1.0 HG2 A:LYS48 4.9 68.5 1.0 NZ A:LYS48 5.0 63.3 1.0

Chlorine binding site 4 out of 6 in the CD1C in Complex with Pm (Phosphomycoketide)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of CD1C in Complex with Pm (Phosphomycoketide) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:75.9 occ:1.00 HA A:SER308 3.9 41.8 1.0 HB2 A:LEU307 4.0 44.6 1.0 O A:LEU307 4.1 44.6 1.0 HZ3 A:TRP393 4.3 59.3 1.0 CZ3 A:TRP393 4.4 49.4 1.0 C A:LEU307 4.5 36.8 1.0 HB3 A:LEU307 4.6 44.6 1.0 HE1 A:HIS394 4.7 45.1 1.0 CH2 A:TRP393 4.7 48.9 1.0 O9 A:MLI409 4.7 70.4 1.0 O A:HIS394 4.7 53.1 1.0 CA A:SER308 4.7 34.9 1.0 HH2 A:TRP393 4.7 58.7 1.0 CB A:LEU307 4.7 37.2 1.0 CE1 A:HIS394 4.7 37.6 1.0 NE2 A:HIS394 4.9 42.8 1.0 N A:SER308 4.9 40.3 1.0 HE2 A:HIS394 4.9 51.3 1.0 CE3 A:TRP393 4.9 49.2 1.0 H A:HIS394 5.0 56.0 1.0

Chlorine binding site 5 out of 6 in the CD1C in Complex with Pm (Phosphomycoketide)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of CD1C in Complex with Pm (Phosphomycoketide) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:70.8 occ:1.00 HB2 A:LYS330 2.9 78.5 1.0 H A:LYS330 3.1 79.1 1.0 HE1 A:TRP359 3.4 68.1 1.0 HE2 A:TYR328 3.4 77.0 1.0 N A:LYS330 3.7 65.9 1.0 CE2 A:TYR328 3.8 64.2 1.0 CB A:LYS330 3.8 65.4 1.0 HA A:PRO329 3.8 73.8 1.0 HB3 A:LYS330 4.0 78.5 1.0 HB3 A:PRO329 4.0 77.2 1.0 NE1 A:TRP359 4.1 56.8 1.0 HD2 A:LYS330 4.2 70.6 1.0 CZ A:TYR328 4.3 71.1 1.0 CA A:LYS330 4.3 65.1 1.0 CD2 A:TYR328 4.4 64.1 1.0 OH A:TYR328 4.4 69.4 1.0 HD2 A:TYR328 4.4 76.9 1.0 CA A:PRO329 4.5 61.5 1.0 C A:PRO329 4.6 61.9 1.0 HA A:LYS330 4.6 78.1 1.0 HZ2 A:TRP359 4.7 61.4 1.0 CB A:PRO329 4.7 64.3 1.0 HD3 A:PRO331 4.7 70.2 1.0 CG A:LYS330 4.9 56.4 1.0 HE3 A:LYS330 4.9 77.3 1.0 CD A:LYS330 4.9 58.8 1.0 HD1 A:TRP359 5.0 64.2 1.0

Chlorine binding site 6 out of 6 in the CD1C in Complex with Pm (Phosphomycoketide)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of CD1C in Complex with Pm (Phosphomycoketide) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:63.6 occ:1.00 O A:HOH503 2.4 38.4 1.0 HZ3 A:TRP95 3.0 51.7 1.0 HG3 A:ARG97 3.0 68.6 0.0 H A:ARG97 3.3 54.1 1.0 CZ3 A:TRP95 3.6 43.1 1.0 HH11 A:ARG97 3.6 67.7 1.0 HH12 A:ARG97 3.6 67.7 1.0 NH1 A:ARG97 3.6 56.4 1.0 HA A:ASP96 3.7 54.5 1.0 CG A:ARG97 4.0 57.2 0.0 HE3 A:TRP95 4.0 56.3 1.0 CE3 A:TRP95 4.1 46.9 1.0 N A:ARG97 4.1 45.1 1.0 HB2 A:ARG97 4.2 78.5 1.0 CZ A:ARG97 4.2 69.5 1.0 HG2 A:ARG97 4.3 68.6 0.0 O A:THR73 4.3 68.7 1.0 CH2 A:TRP95 4.4 44.2 1.0 HH2 A:TRP95 4.4 53.1 1.0 O A:TRP95 4.5 44.3 1.0 CB A:ARG97 4.6 65.4 1.0 OD1 A:ASP96 4.6 55.0 1.0 HB3 A:PRO72 4.6 59.1 1.0 O A:ASP76 4.6 56.5 1.0 CA A:ASP96 4.6 45.4 1.0 HH22 A:ARG97 4.8 1.0 1.0 NE A:ARG97 4.8 66.7 1.0 NH2 A:ARG97 4.8 85.8 1.0 CD A:ARG97 4.9 60.1 0.0 C A:ASP96 4.9 41.2 1.0

S.Roy, D.Ly, N.S.Li, J.Altman, J.A.Piccirilli, D.B.Moody, E.J.Adams. The Molecular Basis of Mycobacterial Lipid Antigen Presentation By CD1C and Its Recognition By T Cells Proc.Natl.Acad.Sci.Usa 2014.
ISSN: ESSN 1091-6490