Chlorine in PDB 4url: Crystal Structure of Staph PARE43KDA in Complex with Kbd

The structure of Crystal Structure of Staph PARE43KDA in Complex with Kbd, PDB code: 4url was solved by J.Lu, S.Patel, N.Sharma, S.Soisson, R.Kishii, M.Takei, Y.Fukuda, K.J.Lumb, S.B.Singh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.73 / 2.29
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.449, 136.809, 69.191, 90.00, 111.92, 90.00
R / Rfree (%)	21.68 / 25.2

The binding sites of Chlorine atom in the Crystal Structure of Staph PARE43KDA in Complex with Kbd (pdb code 4url). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Staph PARE43KDA in Complex with Kbd, PDB code: 4url:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Staph PARE43KDA in Complex with Kbd


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 Staph PARE43KDA in Complex with Kbd within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2000 b:69.2 occ:1.00 CLW A:XAM2000 0.0 69.2 1.0 CAS A:XAM2000 1.7 61.1 1.0 CAT A:XAM2000 2.8 58.1 1.0 CAR A:XAM2000 2.8 57.0 1.0 NAO A:XAM2000 3.0 54.5 1.0 CE A:MET81 3.0 66.0 1.0 CLX A:XAM2000 3.4 55.7 1.0 CAP A:XAM2000 3.4 54.7 1.0 CB A:ASN49 3.7 48.0 1.0 CG A:ASN49 3.7 61.1 1.0 O A:HOH2052 3.8 59.3 1.0 ND2 A:ASN49 3.9 55.2 1.0 NAV A:XAM2000 3.9 55.6 1.0 CAU A:XAM2000 3.9 55.9 1.0 CG A:MET81 4.1 62.3 1.0 CAM A:XAM2000 4.2 52.8 1.0 OD1 A:ASN49 4.3 61.1 1.0 SD A:MET81 4.3 69.0 1.0 CCF A:XAM2000 4.3 52.8 1.0 OCK A:XAM2000 4.6 49.3 1.0 CAN A:XAM2000 4.6 48.9 1.0 OAQ A:XAM2000 4.6 53.4 1.0 CCE A:XAM2000 4.7 52.3 1.0 CG2 A:ILE96 4.8 52.4 1.0 CA A:ASN49 5.0 45.5 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Staph PARE43KDA in Complex with Kbd


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 Staph PARE43KDA in Complex with Kbd within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2000 b:55.7 occ:1.00 CLX A:XAM2000 0.0 55.7 1.0 CAT A:XAM2000 1.7 58.1 1.0 CAS A:XAM2000 2.8 61.1 1.0 CAU A:XAM2000 2.8 55.9 1.0 CLW A:XAM2000 3.4 69.2 1.0 CAY A:XAM2000 3.5 52.4 1.0 CE A:MET81 3.6 66.0 1.0 ND2 A:ASN49 3.6 55.2 1.0 CG2 A:VAL170 3.8 43.3 1.0 CG2 A:ILE46 3.9 39.1 1.0 NAV A:XAM2000 3.9 55.6 1.0 CAR A:XAM2000 4.0 57.0 1.0 CZ A:PHE97 4.1 51.8 1.0 CD1 A:ILE46 4.1 42.2 1.0 CB A:ASN49 4.2 48.0 1.0 CG A:ASN49 4.3 61.1 1.0 CB A:ALA122 4.4 46.8 1.0 CE1 A:PHE97 4.5 51.8 1.0 CB A:VAL170 4.7 43.6 1.0 CA A:ILE46 4.7 39.1 1.0 O A:ILE46 4.7 43.6 1.0 CB A:ILE46 4.7 40.7 1.0 CG1 A:ILE46 4.9 39.6 1.0 CG2 A:THR168 5.0 39.3 1.0 CE2 A:PHE97 5.0 54.2 1.0 SD A:MET81 5.0 69.0 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Staph PARE43KDA in Complex with Kbd


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 Staph PARE43KDA in Complex with Kbd within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2000 b:61.9 occ:1.00 CLW B:XAM2000 0.0 61.9 1.0 CAS B:XAM2000 1.7 51.5 1.0 CAT B:XAM2000 2.7 48.9 1.0 CAR B:XAM2000 2.8 48.5 1.0 NAO B:XAM2000 3.1 44.1 1.0 CLX B:XAM2000 3.2 48.0 1.0 CAP B:XAM2000 3.5 44.9 1.0 OD1 B:ASN49 3.5 59.6 1.0 CE B:MET81 3.5 60.5 1.0 CG B:ASN49 3.8 66.2 1.0 NAV B:XAM2000 3.9 48.1 1.0 CAU B:XAM2000 3.9 49.3 1.0 CG B:MET81 4.0 58.3 1.0 CB B:ASN49 4.0 46.6 1.0 SD B:MET81 4.1 64.5 1.0 CCF B:XAM2000 4.4 47.9 1.0 CAM B:XAM2000 4.4 45.2 1.0 CG2 B:ILE96 4.6 49.0 1.0 ND2 B:ASN49 4.6 55.8 1.0 OAQ B:XAM2000 4.7 44.4 1.0 OCK B:XAM2000 4.7 43.3 1.0 CCE B:XAM2000 4.8 46.9 1.0 CAN B:XAM2000 5.0 40.2 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Staph PARE43KDA in Complex with Kbd


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 Staph PARE43KDA in Complex with Kbd within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2000 b:48.0 occ:1.00 CLX B:XAM2000 0.0 48.0 1.0 CAT B:XAM2000 1.7 48.9 1.0 CAS B:XAM2000 2.7 51.5 1.0 CAU B:XAM2000 2.8 49.3 1.0 CLW B:XAM2000 3.2 61.9 1.0 CAY B:XAM2000 3.5 46.9 1.0 CE B:MET81 3.6 60.5 1.0 CG2 B:VAL170 3.8 42.3 1.0 CAR B:XAM2000 3.9 48.5 1.0 NAV B:XAM2000 3.9 48.1 1.0 CB B:ASN49 4.0 46.6 1.0 CG2 B:ILE46 4.1 47.6 1.0 CZ B:PHE97 4.2 51.1 1.0 CG B:ASN49 4.2 66.2 1.0 ND2 B:ASN49 4.3 55.8 1.0 CD1 B:ILE46 4.3 42.7 1.0 CB B:ALA122 4.3 55.2 1.0 CE1 B:PHE97 4.6 52.1 1.0 CB B:VAL170 4.8 42.4 1.0 O B:ILE46 4.8 43.1 1.0 OD1 B:ASN49 4.8 59.6 1.0 CA B:ILE46 4.9 43.1 1.0 CB B:ILE46 4.9 46.0 1.0 CG2 B:THR168 5.0 27.9 1.0

J.Lu, S.Patel, N.Sharma, S.M.Soisson, R.Kishii, M.Takei, Y.Fukuda, K.J.Lumb, S.B.Singh. Structures of Kibdelomycin Bound to Staphylococcus Aureus Gyrb and Pare Showed A Novel U-Shaped Binding Mode. Acs Chem.Biol. V. 9 2023 2014.
ISSN: ISSN 1554-8929
PubMed: 24992706
DOI: 10.1021/CB5001197