Chlorine in PDB 9g0g: Bscdaa in Complex with Compound 7

All present enzymatic activity of Bscdaa in Complex with Compound 7:
2.7.7.85;

The structure of Bscdaa in Complex with Compound 7, PDB code: 9g0g was solved by P.Neumann, R.Ficner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.54 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	118.5, 39.23, 67.6, 90, 94.29, 90
R / Rfree (%)	17.4 / 20.4

The binding sites of Chlorine atom in the Bscdaa in Complex with Compound 7 (pdb code 9g0g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Bscdaa in Complex with Compound 7, PDB code: 9g0g:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Bscdaa in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Bscdaa in Complex with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl312 b:65.1 occ:0.91 O A:HOH475 2.6 56.5 1.0 C A:THR167 3.4 25.3 1.0 O A:ASN166 3.5 35.9 1.0 N A:PRO168 3.6 25.1 1.0 OH B:TYR122 3.7 46.3 1.0 O A:THR167 3.7 26.0 1.0 CA A:THR167 3.7 22.3 1.0 C A:ASN166 3.7 31.1 1.0 N A:THR167 3.8 23.5 1.0 CD A:PRO168 4.0 28.3 1.0 CA A:PRO168 4.1 26.4 1.0 O B:HOH401 4.1 49.2 1.0 CG A:PRO168 4.4 28.9 1.0 OD1 A:ASN166 4.6 53.6 1.0 CA A:ASN166 4.6 33.2 1.0 CZ B:TYR122 4.8 38.6 1.0 CB A:PRO168 4.9 24.3 1.0

Chlorine binding site 2 out of 6 in the Bscdaa in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Bscdaa in Complex with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl313 b:33.6 occ:0.67 N A:GLU223 3.4 23.5 1.0 CG A:GLU223 3.6 29.8 1.0 CE1 A:HIS204 3.8 28.9 1.0 CA A:SER222 3.9 22.2 1.0 O A:HOH447 4.0 46.0 1.0 NH1 A:ARG203 4.1 36.2 1.0 CD A:ARG203 4.1 26.8 1.0 ND1 A:HIS204 4.1 26.6 1.0 C A:SER222 4.2 24.4 1.0 CB A:GLU223 4.2 29.2 1.0 O A:VAL221 4.3 19.3 1.0 CD A:GLU223 4.3 46.2 1.0 CB A:ARG203 4.3 32.3 1.0 CA A:GLU223 4.4 26.9 1.0 OG A:SER222 4.4 25.2 1.0 OE1 A:GLU223 4.6 42.1 1.0 CB A:SER222 4.6 23.2 1.0 CG A:ARG203 4.6 32.7 1.0 CA A:GLY201 4.6 45.7 1.0 N A:GLY201 4.8 39.1 1.0 N A:SER222 4.9 20.2 1.0 NE2 A:HIS204 5.0 22.9 1.0

Chlorine binding site 3 out of 6 in the Bscdaa in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Bscdaa in Complex with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl314 b:41.8 occ:0.87 CG A:PRO165 3.5 34.0 1.0 O A:ARG127 3.9 24.5 1.0 CB A:PRO165 4.0 26.8 1.0 N A:GLY129 4.3 20.2 1.0 CA A:ILE128 4.3 19.1 1.0 CB A:GLU223 4.4 29.2 1.0 CD A:PRO165 4.8 27.2 1.0 C A:ARG127 4.8 26.5 1.0 C A:ILE128 4.8 22.3 1.0 O A:HOH414 4.9 30.1 1.0 C1 A:DMS311 4.9 30.7 1.0

Chlorine binding site 4 out of 6 in the Bscdaa in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Bscdaa in Complex with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl309 b:26.2 occ:0.54 O B:HOH441 3.0 31.3 1.0 N B:GLY141 3.2 23.0 1.0 CA B:GLY139 3.6 26.8 1.0 O B:HOH470 3.7 49.4 1.0 CA B:GLY141 3.7 29.3 1.0 C B:GLY139 3.8 23.4 1.0 N B:MET140 3.8 22.0 1.0 C B:MET140 4.4 24.1 1.0 O B:GLY139 4.4 30.0 1.0 OE2 B:GLU135 4.6 29.1 1.0 CA B:MET140 4.6 25.2 1.0 N B:GLY139 4.9 29.4 1.0 C B:GLY141 5.0 25.1 1.0

Chlorine binding site 5 out of 6 in the Bscdaa in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Bscdaa in Complex with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl310 b:41.9 occ:0.89 O B:HOH464 3.0 35.6 1.0 N B:GLU223 3.4 20.5 1.0 NH1 B:ARG203 3.7 35.7 1.0 CG B:GLU223 3.7 36.0 1.0 CA B:SER222 3.8 19.3 1.0 O B:HOH433 3.8 43.9 1.0 CE1 B:HIS204 3.9 29.5 1.0 C B:SER222 4.1 21.4 1.0 O B:VAL221 4.2 18.9 1.0 CD B:ARG203 4.2 36.0 1.0 CB B:GLU223 4.3 28.1 1.0 CD B:GLU223 4.3 43.5 1.0 CA B:GLU223 4.4 20.8 1.0 ND1 B:HIS204 4.4 24.8 1.0 OG B:SER222 4.4 21.2 1.0 CB B:ARG203 4.5 26.9 1.0 CB B:SER222 4.6 19.7 1.0 CG B:ARG203 4.7 33.6 1.0 OE1 B:GLU223 4.7 45.4 1.0 CA B:GLY201 4.8 43.5 1.0 CZ B:ARG203 4.8 38.7 1.0 N B:SER222 4.8 18.4 1.0 N B:GLU224 4.9 22.6 1.0 C B:VAL221 4.9 19.6 1.0 OE2 B:GLU223 4.9 46.1 1.0 NE B:ARG203 5.0 35.8 1.0

Chlorine binding site 6 out of 6 in the Bscdaa in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Bscdaa in Complex with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl311 b:25.0 occ:0.88 O B:HOH432 3.1 21.0 1.0 O B:HOH411 3.1 27.3 1.0 NH1 B:ARG238 3.3 35.0 1.0 N B:GLU239 3.3 20.3 1.0 CB B:ARG238 3.5 25.1 1.0 C B:GLY227 3.8 19.1 1.0 CD B:GLU239 3.9 25.3 1.0 CD B:ARG238 3.9 32.3 1.0 OE2 B:GLU239 3.9 23.7 1.0 O B:VAL228 4.0 22.1 1.0 N B:VAL228 4.0 20.4 1.0 CA B:ARG238 4.0 21.2 1.0 CG B:ARG238 4.0 28.7 1.0 CB B:SER229 4.1 21.8 1.0 OE1 B:GLU239 4.1 24.0 1.0 CA B:GLY227 4.1 19.6 1.0 O B:GLY227 4.1 22.4 1.0 CA B:GLU239 4.1 23.8 1.0 C B:VAL228 4.1 20.3 1.0 C B:ARG238 4.2 20.5 1.0 CG B:GLU239 4.3 21.2 1.0 CZ B:ARG238 4.3 36.0 1.0 OG B:SER229 4.4 25.9 1.0 N B:SER229 4.4 18.4 1.0 NE B:ARG238 4.5 29.5 1.0 CA B:VAL228 4.6 22.3 1.0 CA B:SER229 4.7 18.6 1.0 CB B:GLU239 4.8 22.9 1.0

T.Garbers, P.Neumann, J.Wollenhaupt, A.Dickmanns, M.S.Weiss, R.Ficner. Crystallographic Fragment Screen of the C-Di-Amp-Synthesizing Enzyme Cdaa From Bacillus Subtilis. Acta Crystallogr.,Sect.F V. 80 200 2024.
ISSN: ESSN 2053-230X
PubMed: 39177700
DOI: 10.1107/S2053230X24007039