Chlorine in PDB 4g95: Hdhfr-Oag Binary Complex

All present enzymatic activity of Hdhfr-Oag Binary Complex:
1.5.1.3;

The structure of Hdhfr-Oag Binary Complex, PDB code: 4g95 was solved by V.Cody, J.Pace, S.Queener, O.Adair, A.Gangjee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.92 / 1.35
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	83.814, 83.814, 78.392, 90.00, 90.00, 120.00
R / Rfree (%)	17.2 / 19.7

The binding sites of Chlorine atom in the Hdhfr-Oag Binary Complex (pdb code 4g95). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Hdhfr-Oag Binary Complex, PDB code: 4g95:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Hdhfr-Oag Binary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hdhfr-Oag Binary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:20.4 occ:0.50 CL2 A:OAG201 0.0 20.4 0.5 C11 A:OAG201 1.7 20.6 0.5 C3' A:OAG201 2.7 11.7 0.5 C1' A:OAG201 2.7 18.1 0.5 N1 A:OAG201 3.0 23.9 0.5 C1 A:OAG201 3.5 18.9 0.5 N1 A:OAG201 3.5 20.6 0.5 O A:HOH535 3.6 26.0 1.0 O A:SER59 3.6 18.8 1.0 CG A:LEU22 3.7 24.6 1.0 OG A:SER59 3.8 14.6 1.0 CD2 A:LEU22 3.9 24.3 1.0 N A:LEU22 3.9 15.3 1.0 O A:GLY20 3.9 16.5 1.0 CB A:SER59 4.0 13.5 1.0 CA A:ASP21 4.0 14.8 1.0 C12 A:OAG201 4.0 15.6 0.5 C6' A:OAG201 4.0 22.0 0.5 C A:ASP21 4.1 14.0 1.0 O A:HOH632 4.2 35.9 1.0 C A:SER59 4.3 16.4 1.0 C1 A:OAG201 4.4 20.1 0.5 C5' A:OAG201 4.5 22.6 0.5 CD1 A:LEU22 4.5 33.2 1.0 OD1 A:ASP21 4.5 27.1 1.0 C A:GLY20 4.6 15.7 1.0 C1' A:OAG201 4.6 23.8 0.5 N A:ASP21 4.6 12.7 1.0 CB A:LEU22 4.7 22.2 1.0 CA A:SER59 4.7 12.6 1.0 CA A:LEU22 4.7 15.9 1.0 O A:ASP21 4.9 13.4 1.0 C10 A:OAG201 4.9 13.1 0.5

Chlorine binding site 2 out of 4 in the Hdhfr-Oag Binary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hdhfr-Oag Binary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:35.9 occ:0.50 CL2 A:OAG201 0.0 35.9 0.5 C1 A:OAG201 1.7 20.1 0.5 C11 A:OAG201 1.7 30.1 0.5 O A:HOH487 2.3 20.9 1.0 C1' A:OAG201 2.7 23.8 0.5 C10 A:OAG201 2.7 12.8 0.5 C3' A:OAG201 2.7 29.3 0.5 N1 A:OAG201 3.0 23.9 0.5 N1 A:OAG201 3.0 20.6 0.5 C9 A:OAG201 3.2 12.0 0.5 C1 A:OAG201 3.2 18.9 0.5 CG1 A:ILE60 3.3 17.8 1.0 C6' A:OAG201 3.6 22.0 0.5 C1' A:OAG201 3.6 18.1 0.5 CD1 A:ILE60 3.6 22.6 1.0 C10 A:OAG201 3.7 13.1 0.5 C7' A:OAG201 3.7 12.0 0.5 C9 A:OAG201 3.8 15.0 0.5 CE2 A:PHE34 3.9 14.8 1.0 CZ A:PHE34 3.9 11.9 1.0 C6' A:OAG201 3.9 31.3 0.5 C12 A:OAG201 4.0 33.9 0.5 O A:HOH632 4.4 35.9 1.0 CE2 A:PHE31 4.4 23.9 1.0 C4A A:OAG201 4.4 9.6 0.5 C5' A:OAG201 4.5 29.4 0.5 CB A:ILE60 4.5 17.8 1.0 CG2 A:ILE60 4.6 19.3 1.0 C7' A:OAG201 4.6 12.6 0.5 CD2 A:PHE34 4.7 11.8 1.0 C4A A:OAG201 4.8 6.5 0.5 N8' A:OAG201 4.8 17.8 0.5 C5' A:OAG201 4.8 22.6 0.5 CE1 A:PHE34 4.9 10.1 1.0 C11 A:OAG201 4.9 20.6 0.5 CD2 A:LEU67 4.9 16.9 1.0

Chlorine binding site 3 out of 4 in the Hdhfr-Oag Binary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hdhfr-Oag Binary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:26.5 occ:0.50 CL5 A:OAG201 0.0 26.5 0.5 C5' A:OAG201 1.7 22.6 0.5 C6' A:OAG201 2.0 31.3 0.5 CL5 A:OAG201 2.0 44.7 0.5 C5' A:OAG201 2.1 29.4 0.5 C12 A:OAG201 2.4 15.6 0.5 C6' A:OAG201 2.7 22.0 0.5 C1' A:OAG201 3.2 23.8 0.5 C12 A:OAG201 3.4 33.9 0.5 O A:HOH489 3.5 28.9 1.0 CZ A:PHE31 3.7 25.9 1.0 C3' A:OAG201 3.7 11.7 0.5 CE2 A:PHE31 3.7 23.9 1.0 CE1 A:PHE31 3.8 22.7 1.0 N1 A:OAG201 3.8 20.6 0.5 CD2 A:PHE31 3.9 23.2 1.0 CD1 A:PHE31 4.0 25.7 1.0 C1' A:OAG201 4.0 18.1 0.5 CG A:PHE31 4.0 20.0 1.0 CG A:PRO61 4.1 26.8 1.0 C11 A:OAG201 4.1 30.1 0.5 C3' A:OAG201 4.2 29.3 0.5 CD A:PRO61 4.3 24.7 1.0 C11 A:OAG201 4.4 20.6 0.5 ND2 A:ASN64 4.6 28.4 1.0 C7' A:OAG201 4.8 12.0 0.5 CG A:ASN64 4.9 31.3 1.0 OD1 A:ASN64 4.9 40.3 1.0 CB A:PHE31 4.9 15.9 1.0 C1 A:OAG201 4.9 18.9 0.5 C7' A:OAG201 5.0 12.6 0.5

Chlorine binding site 4 out of 4 in the Hdhfr-Oag Binary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Hdhfr-Oag Binary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:44.7 occ:0.50 CL5 A:OAG201 0.0 44.7 0.5 C5' A:OAG201 1.8 29.4 0.5 CL5 A:OAG201 2.0 26.5 0.5 ND2 A:ASN64 2.6 28.4 1.0 C6' A:OAG201 2.7 31.3 0.5 C12 A:OAG201 2.8 33.9 0.5 CG A:ASN64 3.0 31.3 1.0 CG A:PRO61 3.0 26.8 1.0 C5' A:OAG201 3.1 22.6 0.5 OD1 A:ASN64 3.2 40.3 1.0 CD A:PRO61 3.4 24.7 1.0 C12 A:OAG201 3.6 15.6 0.5 CE1 A:PHE31 3.8 22.7 1.0 CZ A:PHE31 3.8 25.9 1.0 CB A:ASN64 3.8 27.9 1.0 CB A:PRO61 3.8 27.2 1.0 C1' A:OAG201 4.0 23.8 0.5 C6' A:OAG201 4.0 22.0 0.5 C3' A:OAG201 4.1 29.3 0.5 CE2 A:PHE31 4.5 23.9 1.0 CD1 A:PHE31 4.5 25.7 1.0 C11 A:OAG201 4.5 30.1 0.5 N A:PRO61 4.7 24.8 1.0 C3' A:OAG201 4.7 11.7 0.5 N1 A:OAG201 4.9 20.6 0.5

V.Cody, J.Pace, S.F.Queener, O.O.Adair, A.Gangjee. Kinetic and Structural Analysis For Potent Antifolate Inhibition of Pneumocystis Jirovecii, Pneumocystis Carinii, and Human Dihydrofolate Reductases and Their Active-Site Variants. Antimicrob.Agents Chemother. V. 57 2669 2013.
ISSN: ISSN 0066-4804
PubMed: 23545530
DOI: 10.1128/AAC.00172-13