Chlorine in PDB 5if2: Crystal Structure of Polymerase Acid Protein (Pa) From Influenza A Virus, Wilson-Smith/1933 (H1N1) Bound to Fragment Hit Ebsi-576 (5,6- Dichloro-1H-1,3-Benzodiazol-2-Yl)Methanol

The structure of Crystal Structure of Polymerase Acid Protein (Pa) From Influenza A Virus, Wilson-Smith/1933 (H1N1) Bound to Fragment Hit Ebsi-576 (5,6- Dichloro-1H-1,3-Benzodiazol-2-Yl)Methanol, PDB code: 5if2 was solved by Seattle Structural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.30 / 2.35
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	68.890, 68.890, 396.920, 90.00, 90.00, 120.00
R / Rfree (%)	17.6 / 21.6

The binding sites of Chlorine atom in the Crystal Structure of Polymerase Acid Protein (Pa) From Influenza A Virus, Wilson-Smith/1933 (H1N1) Bound to Fragment Hit Ebsi-576 (5,6- Dichloro-1H-1,3-Benzodiazol-2-Yl)Methanol (pdb code 5if2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Polymerase Acid Protein (Pa) From Influenza A Virus, Wilson-Smith/1933 (H1N1) Bound to Fragment Hit Ebsi-576 (5,6- Dichloro-1H-1,3-Benzodiazol-2-Yl)Methanol, PDB code: 5if2:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Polymerase Acid Protein (Pa) From Influenza A Virus, Wilson-Smith/1933 (H1N1) Bound to Fragment Hit Ebsi-576 (5,6- Dichloro-1H-1,3-Benzodiazol-2-Yl)Methanol


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 Polymerase Acid Protein (Pa) From Influenza A Virus, Wilson-Smith/1933 (H1N1) Bound to Fragment Hit Ebsi-576 (5,6- Dichloro-1H-1,3-Benzodiazol-2-Yl)Methanol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:89.0 occ:0.84 CL2 A:6B1801 0.0 89.0 0.8 C12 A:6B1801 1.8 84.2 0.8 C11 A:6B1801 2.8 82.2 0.8 C02 A:6B1801 2.8 74.4 0.8 CL1 A:6B1801 3.2 72.5 0.8 NE1 A:TRP317 3.3 55.0 1.0 O A:MET311 3.5 47.8 1.0 CD1 A:TRP317 3.8 49.3 1.0 C A:MET311 3.9 47.0 1.0 C10 A:6B1801 4.1 80.3 0.8 C03 A:6B1801 4.1 69.0 0.8 CB A:MET311 4.2 38.4 1.0 O A:PHE314 4.3 51.2 1.0 CE2 A:TRP317 4.4 48.6 1.0 CA A:ARG312 4.4 52.9 1.0 N A:ARG312 4.4 46.7 1.0 C04 A:6B1801 4.6 77.4 0.8 CA A:MET311 4.7 42.0 1.0 CE A:MET311 4.8 32.6 1.0 CZ2 A:TRP317 5.0 45.3 1.0 CG A:TRP317 5.0 50.8 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Polymerase Acid Protein (Pa) From Influenza A Virus, Wilson-Smith/1933 (H1N1) Bound to Fragment Hit Ebsi-576 (5,6- Dichloro-1H-1,3-Benzodiazol-2-Yl)Methanol


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 Polymerase Acid Protein (Pa) From Influenza A Virus, Wilson-Smith/1933 (H1N1) Bound to Fragment Hit Ebsi-576 (5,6- Dichloro-1H-1,3-Benzodiazol-2-Yl)Methanol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:72.5 occ:0.84 CL1 A:6B1801 0.0 72.5 0.8 C02 A:6B1801 1.8 74.4 0.8 C03 A:6B1801 2.8 69.0 0.8 C12 A:6B1801 2.8 84.2 0.8 CL2 A:6B1801 3.2 89.0 0.8 CB A:MET311 3.5 38.4 1.0 CE A:MET311 4.0 32.6 1.0 C04 A:6B1801 4.0 77.4 0.8 C11 A:6B1801 4.1 82.2 0.8 CG A:MET311 4.2 32.4 1.0 CB A:LEU345 4.2 38.9 1.0 OE1 A:GLU349 4.3 0.5 1.0 CD1 A:LEU345 4.5 34.9 1.0 C10 A:6B1801 4.6 80.3 0.8 CA A:MET311 4.8 42.0 1.0 C A:MET311 4.9 47.0 1.0 SD A:MET311 5.0 41.9 1.0 O A:ILE308 5.0 44.4 1.0 CG A:LEU345 5.0 40.8 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Polymerase Acid Protein (Pa) From Influenza A Virus, Wilson-Smith/1933 (H1N1) Bound to Fragment Hit Ebsi-576 (5,6- Dichloro-1H-1,3-Benzodiazol-2-Yl)Methanol


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 Polymerase Acid Protein (Pa) From Influenza A Virus, Wilson-Smith/1933 (H1N1) Bound to Fragment Hit Ebsi-576 (5,6- Dichloro-1H-1,3-Benzodiazol-2-Yl)Methanol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl803 b:85.5 occ:1.00 N A:GLY429 4.2 44.3 1.0 CB A:ARG582 4.2 33.8 1.0 O A:HOH988 4.3 46.0 1.0 O A:ARG582 4.3 40.7 1.0 C A:ARG582 4.3 36.0 1.0 O A:HOH951 4.3 37.1 1.0 O A:GLY429 4.4 54.0 1.0 N A:ARG583 4.5 34.6 1.0 C A:GLY429 4.5 50.1 1.0 OE2 A:GLU430 4.5 52.2 1.0 CD2 A:LEU586 4.6 63.5 1.0 CG A:ARG583 4.6 47.6 1.0 O A:GLU427 4.6 47.9 1.0 CA A:GLY429 4.7 46.1 1.0 CA A:ARG583 4.7 42.1 1.0 NH1 A:ARG583 4.8 52.1 1.0 CB A:LEU586 4.9 50.1 1.0 CA A:ARG582 5.0 33.7 1.0 CZ A:ARG583 5.0 55.0 1.0

P.Pierce, M.M.Muruthi, J.Abendroth, S.O.Moen, D.W.Begley, D.R.Davies, V.M.Marathias, B.L.Staker, P.J.Myler, D.D.Lorimer, T.E.Edwards. Fragment Screening By Std uc(Nmr) Identifies Novel Site Binders Against Influenza A Virus Polymerase Pa To Be Published.