Chlorine in PDB 5if8: Crystal Structure of Polymerase Acid Protein (Pa) From Influenza A Virus, Wilson-Smith/1933 (H1N1) Bound to Fragment Hit Ebsi-2643 5- [(4-Chlorophenyl)Methyl]-1,3,4-Oxadiazol-2-Amine

The structure of Crystal Structure of Polymerase Acid Protein (Pa) From Influenza A Virus, Wilson-Smith/1933 (H1N1) Bound to Fragment Hit Ebsi-2643 5- [(4-Chlorophenyl)Methyl]-1,3,4-Oxadiazol-2-Amine, PDB code: 5if8 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)	41.03 / 2.30
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	68.780, 68.780, 396.100, 90.00, 90.00, 120.00
R / Rfree (%)	18.2 / 23.2

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-2643 5- [(4-Chlorophenyl)Methyl]-1,3,4-Oxadiazol-2-Amine (pdb code 5if8). 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-2643 5- [(4-Chlorophenyl)Methyl]-1,3,4-Oxadiazol-2-Amine, PDB code: 5if8:
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-2643 5- [(4-Chlorophenyl)Methyl]-1,3,4-Oxadiazol-2-Amine


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-2643 5- [(4-Chlorophenyl)Methyl]-1,3,4-Oxadiazol-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:0.1 occ:0.45 CL A:6AX801 0.0 0.1 0.5 N01 A:6AX801 0.7 0.6 0.6 C02 A:6AX801 1.0 0.8 0.6 C10 A:6AX801 1.8 0.1 0.5 O14 A:6AX801 2.0 0.1 0.6 N03 A:6AX801 2.0 0.5 0.6 C12 A:6AX801 2.7 0.3 0.5 C09 A:6AX801 2.8 0.3 0.5 C05 A:6AX801 3.1 0.8 0.6 N04 A:6AX801 3.1 0.1 0.6 CB A:LEU345 3.8 42.8 1.0 OE1 A:GLU349 4.0 0.2 1.0 C13 A:6AX801 4.0 1.0 0.5 C08 A:6AX801 4.1 0.5 0.5 NH2 A:ARG312 4.1 57.7 0.5 NE A:ARG312 4.1 62.5 0.5 CE A:MET311 4.1 44.7 1.0 CB A:MET311 4.3 60.1 1.0 CZ A:ARG312 4.4 63.5 0.5 CD1 A:LEU345 4.4 46.9 1.0 C A:LEU345 4.5 60.7 1.0 C06 A:6AX801 4.5 0.2 0.6 N A:GLN346 4.5 59.9 1.0 C07 A:6AX801 4.6 0.3 0.5 O A:LEU345 4.7 55.8 1.0 O A:LEU342 4.7 58.2 1.0 CG A:LEU345 4.8 53.6 1.0 CD A:GLU349 4.8 0.3 1.0 CA A:LEU345 4.8 53.1 1.0 CG A:MET311 4.8 52.5 1.0 OE1 A:GLN346 4.8 0.6 1.0 CD2 A:LEU342 5.0 43.6 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-2643 5- [(4-Chlorophenyl)Methyl]-1,3,4-Oxadiazol-2-Amine


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-2643 5- [(4-Chlorophenyl)Methyl]-1,3,4-Oxadiazol-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:0.8 occ:0.55 CL A:6AX801 0.0 0.8 0.6 N01 A:6AX801 0.5 0.1 0.5 C02 A:6AX801 1.2 0.5 0.5 C10 A:6AX801 1.8 0.6 0.6 O14 A:6AX801 2.1 0.2 0.5 N03 A:6AX801 2.3 0.9 0.5 C09 A:6AX801 2.8 0.4 0.6 C12 A:6AX801 2.8 0.1 0.6 C05 A:6AX801 3.2 0.5 0.5 N04 A:6AX801 3.3 0.7 0.5 C A:LYS318 3.9 55.3 1.0 CA A:LYS318 4.0 56.4 1.0 C08 A:6AX801 4.1 0.5 0.6 C13 A:6AX801 4.1 1.0 0.6 N A:GLU319 4.1 53.1 1.0 O A:LYS318 4.2 57.3 1.0 N A:LYS318 4.3 55.9 1.0 O A:TRP317 4.5 65.5 1.0 C A:TRP317 4.5 56.5 1.0 C07 A:6AX801 4.6 0.2 0.6 C06 A:6AX801 4.6 0.1 0.5 CB A:TRP317 4.7 56.8 1.0 O A:HOH939 4.7 65.1 1.0 CA A:GLU319 4.7 56.0 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-2643 5- [(4-Chlorophenyl)Methyl]-1,3,4-Oxadiazol-2-Amine


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-2643 5- [(4-Chlorophenyl)Methyl]-1,3,4-Oxadiazol-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl803 b:75.4 occ:1.00 N A:GLY429 4.0 67.1 1.0 O A:ARG582 4.1 52.4 1.0 O A:GLY429 4.2 80.2 1.0 C A:ARG582 4.3 46.8 1.0 CD2 A:LEU586 4.3 78.8 1.0 CB A:ARG582 4.3 50.7 1.0 C A:GLY429 4.4 79.0 1.0 O A:HOH962 4.5 60.0 1.0 O A:HOH937 4.5 40.3 1.0 O A:GLU427 4.5 70.6 1.0 N A:ARG583 4.5 44.0 1.0 CA A:GLY429 4.5 74.7 1.0 CB A:LEU586 4.6 58.1 1.0 CA A:ARG583 4.7 52.5 1.0 OE2 A:GLU430 4.7 60.8 1.0 C A:ILE428 4.9 67.5 1.0 CA A:ARG582 5.0 49.6 1.0 CA A:ILE428 5.0 68.3 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.