Chlorine in PDB 6w9t: Crystal Structure of Neisseria Meningitidis Clpp Protease Complex with Small Molecule Activator ACP1-06

All present enzymatic activity of Crystal Structure of Neisseria Meningitidis Clpp Protease Complex with Small Molecule Activator ACP1-06:
3.4.21.92;

The structure of Crystal Structure of Neisseria Meningitidis Clpp Protease Complex with Small Molecule Activator ACP1-06, PDB code: 6w9t was solved by M.F.Mabanglo, W.A.Houry, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	97.33 / 1.64
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	97.328, 119.150, 127.763, 90.00, 90.00, 90.00
R / Rfree (%)	23.7 / 28.2

The structure of Crystal Structure of Neisseria Meningitidis Clpp Protease Complex with Small Molecule Activator ACP1-06 also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Potassium	(K)	7 atoms

The binding sites of Chlorine atom in the Crystal Structure of Neisseria Meningitidis Clpp Protease Complex with Small Molecule Activator ACP1-06 (pdb code 6w9t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Neisseria Meningitidis Clpp Protease Complex with Small Molecule Activator ACP1-06, PDB code: 6w9t:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Neisseria Meningitidis Clpp Protease Complex with Small Molecule Activator ACP1-06


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 Neisseria Meningitidis Clpp Protease Complex with Small Molecule Activator ACP1-06 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl301 b:58.3 occ:0.56 CLB F:KHS301 0.0 58.3 0.6 CBB F:KHS301 1.8 60.5 0.6 SAV F:KHS301 2.1 61.2 0.4 H4 F:KHS301 2.2 71.8 0.4 H7 F:KHS301 2.2 77.0 0.4 CAY F:KHS301 2.7 59.8 0.4 CBA F:KHS301 2.7 60.1 0.6 CAZ F:KHS301 2.8 57.0 0.6 CAZ F:KHS301 2.8 57.0 0.4 H1 F:KHS301 2.8 72.2 0.6 CAT F:KHS301 2.9 64.1 0.4 CAU F:KHS301 3.0 61.0 0.4 H7 F:KHS301 3.0 71.9 0.6 SAV F:KHS301 3.2 54.0 0.6 H9 F:KHS301 3.2 77.3 0.6 OE2 F:GLU31 3.3 57.0 1.0 H12 F:KHS301 3.3 82.4 0.6 NAS F:KHS301 3.3 66.2 0.4 H6 F:KHS301 3.4 73.3 0.4 NAS F:KHS301 3.4 64.4 0.6 H9 F:KHS301 3.5 79.5 0.4 CAT F:KHS301 3.5 59.9 0.6 HB3 F:GLU31 3.6 78.9 1.0 H8 F:KHS301 3.7 77.0 0.4 H5 F:KHS301 3.8 73.3 0.4 CAU F:KHS301 4.0 56.7 0.6 CAX F:KHS301 4.0 59.4 0.4 CAQ F:KHS301 4.0 69.3 0.4 CAW F:KHS301 4.0 59.9 0.6 CAY F:KHS301 4.1 56.5 0.6 H10 F:KHS301 4.1 80.5 0.4 CBB F:KHS301 4.1 50.5 0.4 HD12 F:ILE33 4.1 42.8 1.0 CAQ F:KHS301 4.2 69.7 0.6 OAR F:KHS301 4.2 70.2 0.4 CAP F:KHS301 4.2 68.6 0.6 H6 F:KHS301 4.3 68.0 0.6 CD F:GLU31 4.4 64.2 1.0 H3 F:KHS301 4.4 71.3 0.4 HH12 F:ARG199 4.4 73.5 1.0 H8 F:KHS301 4.4 71.9 0.6 CB F:GLU31 4.5 65.7 1.0 HH22 F:ARG199 4.6 59.5 1.0 CAX F:KHS301 4.6 59.9 0.6 O F:GLU31 4.7 26.2 1.0 H11 F:KHS301 4.7 82.4 0.6 H10 F:KHS301 4.7 82.4 0.6 H15 F:KHS301 4.8 89.2 0.6 H2 F:KHS301 4.8 71.8 0.6 H4 F:KHS301 4.8 67.8 0.6 H5 F:KHS301 4.8 68.0 0.6 HE2 F:PHE65 4.8 63.3 1.0 OAR F:KHS301 4.8 70.6 0.6 H15 F:KHS301 4.8 88.7 0.4 CAO F:KHS301 4.9 69.5 0.6 CG F:GLU31 4.9 81.0 1.0 HG3 F:GLU31 4.9 97.2 1.0 CAP F:KHS301 4.9 67.1 0.4 HG13 F:ILE33 4.9 29.4 1.0 CD1 F:ILE33 4.9 35.7 1.0 HB2 F:GLU31 5.0 78.9 1.0 HD11 F:ILE33 5.0 42.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Neisseria Meningitidis Clpp Protease Complex with Small Molecule Activator ACP1-06


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 Neisseria Meningitidis Clpp Protease Complex with Small Molecule Activator ACP1-06 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl301 b:24.8 occ:0.44 CLB F:KHS301 0.0 24.8 0.4 CBB F:KHS301 1.8 50.5 0.4 SAV F:KHS301 2.1 54.0 0.6 H4 F:KHS301 2.1 67.8 0.6 H6 F:KHS301 2.4 68.0 0.6 CAU F:KHS301 2.5 56.7 0.6 H5 F:KHS301 2.5 68.0 0.6 CAY F:KHS301 2.7 56.5 0.6 CBA F:KHS301 2.8 57.8 0.4 OE1 E:GLU56 2.8 34.3 1.0 CAZ F:KHS301 2.8 57.0 0.6 CAZ F:KHS301 2.8 57.0 0.4 H1 F:KHS301 2.8 69.4 0.4 H6 F:KHS301 2.9 73.3 0.4 HB3 E:GLU56 2.9 32.7 1.0 O E:LEU53 3.0 31.9 1.0 HD23 E:LEU53 3.2 31.0 1.0 H5 F:KHS301 3.3 73.3 0.4 HB3 E:SER57 3.3 56.0 1.0 CAU F:KHS301 3.3 61.0 0.4 SAV F:KHS301 3.3 61.2 0.4 HA E:LEU53 3.3 29.3 1.0 HH22 F:ARG199 3.3 59.5 1.0 H E:SER57 3.4 31.2 1.0 HB3 E:LEU53 3.4 21.9 1.0 HH21 F:ARG199 3.5 59.5 1.0 CD E:GLU56 3.6 23.5 1.0 HG2 E:GLU56 3.7 43.3 1.0 N E:SER57 3.7 26.0 1.0 NH2 F:ARG199 3.7 49.5 1.0 CB E:GLU56 3.8 27.2 1.0 C E:LEU53 3.8 35.7 1.0 CA E:LEU53 3.9 24.4 1.0 CG E:GLU56 3.9 36.1 1.0 CAT F:KHS301 4.0 59.9 0.6 CB E:SER57 4.0 46.7 1.0 HA E:SER57 4.0 25.9 1.0 CAX F:KHS301 4.0 59.9 0.6 CAW F:KHS301 4.1 60.3 0.4 CB E:LEU53 4.1 18.2 1.0 CAY F:KHS301 4.1 59.8 0.4 CD2 E:LEU53 4.1 25.8 1.0 HB2 E:SER57 4.1 56.0 1.0 CBB F:KHS301 4.1 60.5 0.6 CA E:SER57 4.1 21.6 1.0 C E:GLU56 4.2 41.5 1.0 H7 F:KHS301 4.3 71.9 0.6 HD21 E:LEU53 4.4 31.0 1.0 H3 F:KHS301 4.4 71.8 0.6 O F:HOH402 4.4 66.8 1.0 H9 F:KHS301 4.4 77.3 0.6 HB2 E:GLU56 4.5 32.7 1.0 H8 F:KHS301 4.5 71.9 0.6 CA E:GLU56 4.5 35.9 1.0 CAX F:KHS301 4.6 59.4 0.4 OE2 E:GLU56 4.6 27.9 1.0 H E:GLU56 4.7 31.3 1.0 HD22 E:LEU53 4.7 31.0 1.0 NAS F:KHS301 4.7 64.4 0.6 CG E:LEU53 4.8 19.8 1.0 H2 F:KHS301 4.8 72.4 0.4 CAT F:KHS301 4.8 64.1 0.4 H4 F:KHS301 4.8 71.8 0.4 HG3 E:GLU56 4.8 43.3 1.0 CZ F:ARG199 4.9 52.0 1.0 H9 F:KHS301 4.9 79.5 0.4 HB2 E:LEU53 4.9 21.9 1.0 N E:GLU56 5.0 26.1 1.0 HG22 E:ILE88 5.0 43.6 1.0 O E:GLU56 5.0 28.7 1.0

G.Binepal, M.F.Mabanglo, J.D.Goodreid, E.Leung, M.M.Barghash, K.S.Wong, F.Lin, M.Cossette, J.Bansagi, B.Song, V.H.Balasco Serrao, E.F.Pai, R.A.Batey, S.D.Gray-Owen, W.A.Houry. Development of Antibiotics That Dysregulate the Neisserial Clpp Protease. Acs Infect Dis. 2020.
ISSN: ESSN 2373-8227
PubMed: 33237740
DOI: 10.1021/ACSINFECDIS.0C00599