Chlorine in PDB 3qlj: Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium

The structure of Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium, PDB code: 3qlj was solved by Seattle Structural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	81.520, 129.900, 91.860, 90.00, 109.86, 90.00
R / Rfree (%)	16 / 19.4

The structure of Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium (pdb code 3qlj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium, PDB code: 3qlj:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:38.9 occ:1.00 O A:HOH831 3.5 35.6 1.0 CE1 A:HIS124 3.5 16.3 1.0 C A:GLY102 3.5 18.8 1.0 O A:HOH382 3.5 32.0 1.0 N A:ILE103 3.6 19.1 1.0 NE2 A:HIS124 3.6 18.0 1.0 CA A:GLY102 3.7 16.8 1.0 O A:ILE103 3.8 21.2 1.0 C A:ILE103 3.9 21.1 1.0 CE1 A:TYR171 3.9 17.9 1.0 O A:GLY102 3.9 19.5 1.0 CA A:ILE103 4.0 20.7 1.0 CG1 A:VAL104 4.1 25.8 1.0 N A:VAL104 4.5 22.0 1.0 N A:GLY102 4.6 15.2 1.0 CD1 A:TYR171 4.7 17.5 1.0 OH A:TYR171 4.7 19.1 1.0 CE A:MET207 4.7 32.8 0.5 ND1 A:HIS124 4.7 13.4 1.0 CZ A:TYR171 4.8 20.2 1.0 CD2 A:HIS124 5.0 16.9 1.0

Chlorine binding site 2 out of 7 in the Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:44.8 occ:1.00 N A:MET108 3.1 28.6 1.0 CB A:ASN111 3.5 34.9 1.0 CA A:ARG107 3.7 27.7 1.0 CD A:ARG107 3.7 36.0 1.0 CG A:MET108 3.8 33.5 1.0 C A:ARG107 3.9 27.6 1.0 CB A:MET108 3.9 30.0 1.0 CB A:ARG107 4.0 27.8 1.0 CG A:ASN111 4.0 40.9 1.0 CA A:MET108 4.1 28.9 1.0 ND2 A:ASN111 4.4 47.6 1.0 CG A:ARG107 4.5 30.5 1.0 NH1 A:ARG107 4.6 47.0 1.0 OD1 A:ASN111 4.6 45.9 1.0 O A:MET108 4.6 29.2 1.0 CA A:ASN111 4.7 33.4 1.0 O A:ASN111 4.8 31.9 1.0 C A:MET108 4.9 28.1 1.0 NE A:ARG107 4.9 42.2 1.0 O A:HOH631 4.9 31.7 1.0 N A:ARG107 5.0 26.0 1.0 C A:ASN111 5.0 31.7 1.0

Chlorine binding site 3 out of 7 in the Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:70.4 occ:1.00 NH2 B:ARG259 4.1 34.8 1.0 O B:GLU252 4.2 24.8 1.0 C B:GLU252 4.2 25.1 1.0 CB B:GLU252 4.2 24.6 1.0 CB B:GLU254 4.2 31.3 1.0 OE1 A:GLN269 4.2 38.8 1.0 CZ B:ARG259 4.3 35.5 1.0 N B:VAL253 4.3 25.2 1.0 N B:GLU254 4.3 29.0 1.0 C B:VAL253 4.4 26.8 1.0 CB B:SER202 4.4 39.4 1.0 CB B:LYS257 4.5 33.1 1.0 CA B:VAL253 4.5 26.5 0.5 NH1 B:ARG259 4.6 35.7 1.0 CA B:VAL253 4.6 26.1 0.5 CD B:LYS257 4.6 41.8 1.0 NE B:ARG259 4.7 32.9 1.0 O B:VAL253 4.8 25.9 1.0 CA B:GLU252 4.8 24.4 1.0 CB B:ARG259 4.9 27.5 1.0 CA B:GLU254 4.9 30.1 1.0

Chlorine binding site 4 out of 7 in the Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:29.4 occ:1.00 O B:HOH340 3.0 27.4 1.0 ND2 B:ASN111 3.1 29.2 1.0 N B:MET108 3.3 16.3 1.0 CG B:MET108 3.5 19.9 1.0 CB B:ASN111 3.8 21.0 1.0 CB B:MET108 3.8 16.8 1.0 CD B:ARG107 3.8 24.5 1.0 CG B:ASN111 3.9 24.2 1.0 CG2 D:THR208 4.0 32.2 1.0 CA B:ARG107 4.0 18.1 1.0 C B:ARG107 4.1 15.1 1.0 CA B:MET108 4.2 14.7 1.0 O D:HOH783 4.2 30.9 1.0 CB B:ARG107 4.4 19.2 1.0 CG B:ARG107 4.7 25.2 1.0 NH1 B:ARG107 4.8 18.0 1.0 O B:MET108 4.8 15.5 1.0 O D:HOH618 5.0 39.1 1.0

Chlorine binding site 5 out of 7 in the Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:31.8 occ:1.00 O C:HOH1060 2.9 36.3 1.0 ND2 C:ASN111 3.0 23.6 1.0 O C:HOH1061 3.2 59.0 1.0 N C:MET108 3.2 16.8 1.0 CA C:ARG107 3.6 18.2 0.5 CA C:ARG107 3.6 17.1 0.5 CG C:MET108 3.6 21.1 1.0 NE C:ARG107 3.7 24.6 0.5 O C:HOH1062 3.8 48.1 1.0 CB C:ASN111 3.9 20.5 1.0 C C:ARG107 3.9 17.1 1.0 CG C:ASN111 3.9 22.5 1.0 CB C:ARG107 4.0 18.4 0.5 CD C:ARG107 4.1 16.4 0.5 O C:HOH667 4.1 38.0 1.0 CB C:MET108 4.1 19.3 1.0 CB C:ARG107 4.2 16.7 0.5 CG C:ARG107 4.3 22.2 0.5 CA C:MET108 4.3 17.7 1.0 NH2 C:ARG107 4.4 20.9 0.5 CZ C:ARG107 4.5 22.9 0.5 CD C:ARG107 4.6 22.9 0.5 O C:ASP106 4.7 19.9 1.0 N C:ARG107 4.7 17.6 1.0 CG C:ARG107 4.8 14.9 0.5 SD C:MET108 4.9 25.2 1.0 O C:HOH464 5.0 32.5 1.0

Chlorine binding site 6 out of 7 in the Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl302 b:31.1 occ:1.00 ND2 E:ASN111 3.1 35.9 1.0 O E:HOH1063 3.2 40.7 1.0 N E:MET108 3.2 22.5 1.0 CB E:ASN111 3.6 27.1 1.0 CG E:MET108 3.6 25.6 1.0 CA E:ARG107 3.8 21.5 1.0 CB E:MET108 3.8 24.4 1.0 CD E:ARG107 3.9 20.8 1.0 CG E:ASN111 3.9 32.0 1.0 C E:ARG107 4.0 21.3 1.0 CA E:MET108 4.1 22.7 1.0 CB E:ARG107 4.1 21.6 1.0 O E:HOH444 4.3 28.3 1.0 O E:HOH1065 4.3 31.8 1.0 CG E:ARG107 4.6 22.7 1.0 O E:MET108 4.8 21.1 1.0 NH1 E:ARG107 4.8 19.0 1.0 C E:MET108 5.0 22.3 1.0

Chlorine binding site 7 out of 7 in the Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of A Short Chain Dehydrogenase From Mycobacterium Avium within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl302 b:36.8 occ:1.00 N F:MET108 3.2 29.4 1.0 ND2 F:ASN111 3.3 39.6 1.0 CG F:MET108 3.7 31.7 1.0 CA F:ARG107 3.7 29.8 1.0 CB F:ASN111 3.8 33.7 1.0 CD F:ARG107 3.9 33.5 1.0 CB F:MET108 3.9 30.9 1.0 C F:ARG107 4.0 29.2 1.0 CB F:ARG107 4.0 29.8 1.0 CG F:ASN111 4.1 38.2 1.0 CA F:MET108 4.2 29.1 1.0 CG F:ARG107 4.6 31.0 1.0 O F:HOH651 4.7 48.5 1.0 NH1 F:ARG107 4.8 41.4 1.0 O F:MET108 4.8 28.4 1.0

L.Baugh, I.Phan, D.W.Begley, M.C.Clifton, B.Armour, D.M.Dranow, B.M.Taylor, M.M.Muruthi, J.Abendroth, J.W.Fairman, D.Fox, S.H.Dieterich, B.L.Staker, A.S.Gardberg, R.Choi, S.N.Hewitt, A.J.Napuli, J.Myers, L.K.Barrett, Y.Zhang, M.Ferrell, E.Mundt, K.Thompkins, N.Tran, S.Lyons-Abbott, A.Abramov, A.Sekar, D.Serbzhinskiy, D.Lorimer, G.W.Buchko, R.Stacy, L.J.Stewart, T.E.Edwards, W.C.Van Voorhis, P.J.Myler. Increasing the Structural Coverage of Tuberculosis Drug Targets. Tuberculosis (Edinb) V. 95 142 2015.
ISSN: ISSN 1472-9792
PubMed: 25613812
DOI: 10.1016/J.TUBE.2014.12.003