Chlorine in PDB 5ldq: Crystal Structure of E.Coli Ligt Complexed with Nadp+

The structure of Crystal Structure of E.Coli Ligt Complexed with Nadp+, PDB code: 5ldq was solved by M.Myllykoski, P.Kursula, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	117.84 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	86.740, 91.620, 120.610, 90.00, 102.31, 90.00
R / Rfree (%)	18.3 / 21.3

The binding sites of Chlorine atom in the Crystal Structure of E.Coli Ligt Complexed with Nadp+ (pdb code 5ldq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of E.Coli Ligt Complexed with Nadp+, PDB code: 5ldq:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of E.Coli Ligt Complexed with Nadp+


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 E.Coli Ligt Complexed with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:33.3 occ:1.00 O A:HOH471 2.6 44.3 1.0 ND2 A:ASN41 3.1 27.5 1.0 N A:ALA38 3.3 24.9 1.0 O A:HOH361 3.4 26.5 1.0 CA A:VAL37 3.8 21.1 1.0 CB A:ASN41 3.8 23.0 1.0 CG A:ASN41 4.0 30.3 1.0 CB A:ALA38 4.0 27.1 1.0 CB A:THR164 4.0 35.2 1.0 C A:VAL37 4.0 25.1 1.0 CG1 A:VAL37 4.0 19.9 1.0 CA A:ALA38 4.2 25.9 1.0 CB A:VAL37 4.4 19.8 1.0 CG2 A:THR164 4.5 32.5 1.0 O A:HOH345 4.5 55.2 1.0 O A:PRO36 4.5 33.2 1.0 OG1 A:THR164 4.6 37.8 1.0 O A:HOH321 4.6 42.1 1.0 O A:THR164 4.7 33.9 1.0 CG2 A:VAL37 4.7 18.6 1.0 O A:ALA38 5.0 22.6 1.0 N A:VAL37 5.0 26.1 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of E.Coli Ligt Complexed with Nadp+


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 E.Coli Ligt Complexed with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:38.6 occ:1.00 O B:HOH407 2.8 18.9 1.0 O3B B:NAP201 2.8 24.6 1.0 NH2 B:ARG130 3.0 35.6 1.0 O2B B:NAP201 3.1 25.8 1.0 O B:HOH430 3.2 27.8 1.0 O B:HOH421 3.5 22.3 1.0 O2X B:NAP201 3.5 44.0 1.0 O1X B:NAP201 3.6 34.9 1.0 C3B B:NAP201 3.7 27.4 1.0 P2B B:NAP201 3.7 33.6 1.0 CE1 B:HIS43 3.8 27.8 1.0 OG1 B:THR127 3.9 23.1 1.0 CB B:THR127 4.0 17.1 1.0 C2B B:NAP201 4.0 27.3 1.0 O B:HOH319 4.0 30.5 1.0 CZ B:ARG130 4.0 33.6 1.0 NE2 B:HIS43 4.0 25.6 1.0 NH1 B:ARG130 4.2 27.3 1.0 O B:HOH381 4.2 21.1 1.0 O B:HOH379 4.4 19.7 1.0 OG1 B:THR45 4.7 21.7 1.0 O B:HOH323 4.7 24.4 1.0 CG2 B:THR127 4.8 18.9 1.0 ND1 B:HIS43 4.8 26.3 1.0 OH B:TYR166 4.8 34.1 1.0 N B:THR127 4.9 16.6 1.0 NE2 B:HIS125 4.9 24.6 1.0 C1B B:NAP201 5.0 24.2 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of E.Coli Ligt Complexed with Nadp+


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 E.Coli Ligt Complexed with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl202 b:63.2 occ:1.00 ND2 C:ASN41 2.7 32.8 1.0 N C:TYR166 2.9 33.0 1.0 O C:HOH386 3.5 46.0 1.0 CA C:ARG165 3.6 39.5 1.0 O C:TYR166 3.7 37.9 1.0 C C:ARG165 3.7 44.3 1.0 CG C:ASN41 3.9 37.9 1.0 CA C:TYR166 3.9 29.8 1.0 O C:THR164 4.0 51.7 1.0 CB C:TYR166 4.1 37.0 1.0 C C:TYR166 4.2 38.3 1.0 OD1 C:ASN41 4.2 46.5 1.0 CB C:ARG165 4.3 57.2 1.0 CD C:ARG165 4.4 78.8 1.0 CG C:TYR166 4.6 37.8 1.0 N C:ARG165 4.6 42.7 1.0 CD2 C:TYR166 4.7 36.1 1.0 C C:THR164 4.8 53.4 1.0 O C:ASP40 4.8 33.5 1.0 O C:ARG165 4.9 39.7 1.0 CB C:ASP40 5.0 43.7 1.0

M.Myllykoski, P.Kursula. Structural Aspects of Nucleotide Ligand Binding By A Bacterial 2H Phosphoesterase. Plos One V. 12 70355 2017.
ISSN: ESSN 1932-6203
PubMed: 28141848
DOI: 10.1371/JOURNAL.PONE.0170355