Chlorine in PDB 9aue: Crystal Structure of the Holo Form of GENB2 in Complex with Pmp

The structure of Crystal Structure of the Holo Form of GENB2 in Complex with Pmp, PDB code: 9aue was solved by G.S.Oliveira, P.S.Bury, F.Huang, Y.Li, N.C.Araujo, J.Zhou, Y.Sun, F.Leeper, P.Leadlay, M.V.B.Dias, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.43 / 1.46
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	75.359, 103.752, 104.117, 90, 90, 90
R / Rfree (%)	15.1 / 19.8

The binding sites of Chlorine atom in the Crystal Structure of the Holo Form of GENB2 in Complex with Pmp (pdb code 9aue). 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 the Holo Form of GENB2 in Complex with Pmp, PDB code: 9aue:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Holo Form of GENB2 in Complex with Pmp


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 the Holo Form of GENB2 in Complex with Pmp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:17.3 occ:0.50 O A:HOH786 3.1 14.5 1.0 O A:HOH627 3.2 29.5 1.0 OG1 A:THR98 3.5 12.6 1.0 CG2 A:THR98 3.7 12.0 1.0 CB A:ALA101 3.8 11.9 1.0 CB A:THR98 4.2 12.2 1.0 O A:HOH952 4.2 35.1 1.0 CB A:LYS97 4.2 11.8 1.0 N A:THR98 4.2 11.2 1.0 C A:LYS97 4.7 12.2 1.0 N A:LYS97 4.7 12.2 1.0 CA A:LYS97 4.8 11.8 1.0 CA A:THR98 4.8 10.9 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Holo Form of GENB2 in Complex with Pmp


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 the Holo Form of GENB2 in Complex with Pmp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:30.1 occ:1.00 O A:HOH1089 3.0 31.9 1.0 N A:ARG397 3.1 22.2 1.0 O A:HOH696 3.2 22.7 1.0 CA A:GLY396 3.7 20.9 1.0 CG A:PRO151 3.8 21.9 1.0 CB A:ARG397 3.9 26.9 1.0 C A:GLY396 3.9 21.4 1.0 CD A:PRO151 4.0 21.4 1.0 CA A:ARG397 4.1 24.2 1.0 OH A:TYR181 4.4 17.7 1.0 O A:HOH1071 4.4 49.6 1.0 CE2 A:TYR181 4.4 16.7 1.0 CD2 A:LEU150 4.5 19.2 1.0 OE1 A:GLU152 4.6 33.4 1.0 CZ A:TYR181 4.9 16.2 1.0 O A:ARG397 5.0 24.9 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Holo Form of GENB2 in Complex with Pmp


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 the Holo Form of GENB2 in Complex with Pmp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:28.2 occ:1.00 N A:ALA26 3.1 16.7 1.0 O A:HOH689 3.6 28.2 1.0 CB A:ALA26 3.7 15.8 1.0 CA A:GLY25 3.7 17.6 1.0 CD1 A:TYR27 3.9 22.9 1.0 C A:GLY25 3.9 17.8 1.0 CE1 A:TYR27 3.9 24.2 1.0 CA A:ALA26 4.0 15.6 1.0 CB A:CYS346 4.0 17.5 1.0 CG2 A:VAL351 4.2 22.1 1.0 SG A:CYS346 4.2 19.7 1.0 O A:HOH1098 4.3 50.3 1.0 O A:GLU24 4.4 20.2 1.0 O A:CYS346 4.7 16.8 1.0 O A:HOH653 4.8 27.1 1.0 N A:GLY25 4.9 18.4 1.0 C A:ALA26 4.9 15.9 1.0 N A:TYR27 4.9 16.4 1.0

G.S.Oliveira, P.Dos S Bury, F.Huang, Y.Li, N.C.Araujo, J.Zhou, Y.Sun, F.J.Leeper, P.F.Leadlay, M.V.B.Dias. Structural and Functional Basis of GENB2 Isomerase Activity From Gentamicin Biosynthesis. Acs Chem.Biol. 2024.
ISSN: ESSN 1554-8937
PubMed: 39207862
DOI: 10.1021/ACSCHEMBIO.4C00334