Chlorine in PDB 7ztf: Penicillium Expansum Antifungal Protein B

The structure of Penicillium Expansum Antifungal Protein B, PDB code: 7ztf was solved by F.Gallego Del Sol, A.Marina, P.Manzanares, J.F.Marcos, M.Giner Llorca, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.12 / 1.10
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	46.332, 46.332, 42.089, 90, 90, 120
R / Rfree (%)	11.6 / 13.8

The structure of Penicillium Expansum Antifungal Protein B also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Penicillium Expansum Antifungal Protein B (pdb code 7ztf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Penicillium Expansum Antifungal Protein B, PDB code: 7ztf:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Penicillium Expansum Antifungal Protein B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Penicillium Expansum Antifungal Protein B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl101 b:7.6 occ:1.00 HG A:SER30 2.3 5.2 0.0 OG A:SER30 3.0 5.3 1.0 HB2 A:SER30 3.4 5.1 1.0 CB A:SER30 3.7 4.7 1.0 HB3 A:SER30 3.9 4.3 1.0

Chlorine binding site 2 out of 3 in the Penicillium Expansum Antifungal Protein B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Penicillium Expansum Antifungal Protein B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl102 b:5.2 occ:1.00 H A:ASN33 2.4 4.2 1.0 HB2 A:ALA31 2.8 4.6 1.0 HB2 A:ASN33 2.8 4.2 1.0 HG3 A:LYS34 3.0 5.1 0.5 HG3 A:LYS34 3.3 5.8 0.5 N A:ASN33 3.3 3.9 1.0 HE2 A:LYS34 3.5 6.5 0.5 HB3 A:ALA31 3.5 4.8 1.0 CB A:ALA31 3.5 4.7 1.0 CB A:ASN33 3.6 4.1 1.0 CA A:ASN33 3.7 4.0 1.0 HE3 A:LYS34 3.8 6.4 0.5 C A:ASN33 3.9 4.1 1.0 H A:LYS34 3.9 4.1 1.0 CG A:LYS34 4.0 5.3 0.5 H A:ASP32 4.1 4.4 1.0 HD22 A:ASN33 4.1 6.5 0.0 N A:LYS34 4.1 4.0 1.0 N A:ASP32 4.2 4.5 1.0 HB1 A:ALA31 4.2 5.0 1.0 CG A:LYS34 4.2 5.8 0.5 HD2 A:LYS34 4.2 6.4 0.5 HB3 A:ASN33 4.3 4.2 1.0 C A:ALA31 4.3 4.5 1.0 CE A:LYS34 4.3 6.4 0.5 HB2 A:ASP32 4.3 5.6 1.0 HB2 A:LYS34 4.4 5.4 0.5 C A:ASP32 4.5 4.2 1.0 CA A:ALA31 4.5 4.7 1.0 CD A:LYS34 4.5 6.1 0.5 O A:ASN33 4.5 4.7 1.0 CG A:ASN33 4.5 4.5 1.0 HG2 A:LYS34 4.5 6.3 0.5 HB2 A:LYS34 4.6 5.4 0.5 HE3 A:LYS34 4.6 6.6 0.5 CE A:LYS34 4.6 6.5 0.5 ND2 A:ASN33 4.6 6.5 1.0 HA A:ASN33 4.7 4.2 1.0 O A:ALA31 4.7 5.0 1.0 CB A:LYS34 4.8 5.0 0.5 CA A:ASP32 4.8 4.7 1.0 CD A:LYS34 4.8 6.1 0.5 CB A:LYS34 4.8 5.1 0.5 HG2 A:LYS34 4.8 6.0 0.5 HA A:ALA31 4.8 4.6 1.0 HD3 A:LYS34 4.9 6.3 0.5

Chlorine binding site 3 out of 3 in the Penicillium Expansum Antifungal Protein B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Penicillium Expansum Antifungal Protein B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl103 b:7.3 occ:1.00 H A:VAL52 2.3 5.1 1.0 HA A:THR51 2.9 7.4 1.0 HG3 A:PRO29 3.1 5.6 1.0 O A:HOH222 3.2 9.1 1.0 N A:VAL52 3.3 5.0 1.0 HB A:VAL52 3.5 5.4 1.0 HG23 A:VAL52 3.6 6.1 1.0 CA A:THR51 3.8 7.4 1.0 C A:THR51 4.0 5.9 1.0 O A:VAL52 4.0 5.9 1.0 CG A:PRO29 4.0 5.8 1.0 CB A:VAL52 4.1 5.4 1.0 HB A:THR51 4.1 9.7 1.0 CA A:VAL52 4.2 4.8 1.0 HG21 A:THR51 4.2 11.6 1.0 CG2 A:VAL52 4.3 6.0 1.0 HG2 A:PRO29 4.4 5.7 1.0 HD3 A:PRO29 4.4 5.0 1.0 O A:LYS50 4.5 8.7 1.0 CB A:THR51 4.5 9.7 1.0 C A:VAL52 4.6 4.8 1.0 HZ1 A:LYS34 4.7 7.3 0.5 HG22 A:VAL52 4.7 6.2 1.0 HB3 A:PRO29 4.7 5.4 1.0 CD A:PRO29 4.8 5.0 1.0 CG2 A:THR51 4.9 11.4 1.0 N A:THR51 4.9 7.5 1.0 CB A:PRO29 4.9 5.5 1.0

M.Giner-Llorca, F.G.Del Sol, J.F.Marcos, A.Marina, P.Manzanares. Rationally Designed Antifungal Protein Chimeras Reveal New Insights Into Structure-Activity Relationship. Int.J.Biol.Macromol. V. 225 135 2023.
ISSN: ISSN 0141-8130
PubMed: 36460243
DOI: 10.1016/J.IJBIOMAC.2022.11.280