Calcium in PDB 4m5v: Influenza 2009 H1N1 Endonuclease with 100 Millimolar Calcium

The structure of Influenza 2009 H1N1 Endonuclease with 100 Millimolar Calcium, PDB code: 4m5v was solved by J.D.Bauman, D.Patel, K.Das, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.13 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	87.495, 101.266, 65.832, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 21.7

The binding sites of Calcium atom in the Influenza 2009 H1N1 Endonuclease with 100 Millimolar Calcium (pdb code 4m5v). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Influenza 2009 H1N1 Endonuclease with 100 Millimolar Calcium, PDB code: 4m5v:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Influenza 2009 H1N1 Endonuclease with 100 Millimolar Calcium


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Influenza 2009 H1N1 Endonuclease with 100 Millimolar Calcium within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca303 b:59.4 occ:1.00 OE2 A:GLU80 2.3 25.3 1.0 O A:HOH516 2.4 59.5 1.0 O A:HOH595 2.4 66.6 1.0 O A:HOH479 2.4 64.9 1.0 O A:HOH441 2.4 28.8 1.0 OE1 A:GLU80 2.6 20.8 1.0 CD A:GLU80 2.8 22.1 1.0 O A:HOH437 3.1 30.4 1.0 O A:HOH475 3.6 51.8 1.0 O A:HOH455 3.7 28.7 1.0 O A:HOH433 3.8 35.1 1.0 CA A:CA304 3.9 21.6 1.0 O A:HOH448 3.9 20.4 1.0 O A:HOH478 4.2 47.6 1.0 CG A:GLU80 4.3 16.2 1.0 O A:HOH418 4.7 25.1 1.0 O A:HOH506 4.7 49.0 1.0

Calcium binding site 2 out of 2 in the Influenza 2009 H1N1 Endonuclease with 100 Millimolar Calcium


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Influenza 2009 H1N1 Endonuclease with 100 Millimolar Calcium within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca304 b:21.6 occ:1.00 OD1 A:ASP108 2.3 15.4 1.0 OE1 A:GLU80 2.3 20.8 1.0 O A:HOH452 2.4 21.6 1.0 O A:HOH448 2.4 20.4 1.0 O A:HOH437 2.4 30.4 1.0 O A:HOH455 2.4 28.7 1.0 O A:HOH495 2.4 28.1 1.0 CG A:ASP108 3.4 16.5 1.0 CD A:GLU80 3.5 22.1 1.0 OD2 A:ASP108 3.8 18.0 1.0 CA A:CA303 3.9 59.4 1.0 CE1 A:HIS41 4.0 20.1 1.0 O A:HOH441 4.1 28.8 1.0 CG A:GLU80 4.3 16.2 1.0 OE2 A:GLU80 4.4 25.3 1.0 O A:HOH435 4.5 34.5 1.0 O A:LEU106 4.5 19.3 1.0 NE2 A:HIS41 4.6 19.2 1.0 O A:PRO107 4.6 17.6 1.0 CB A:GLU80 4.6 18.8 1.0 O A:HOH475 4.6 51.8 1.0 CB A:ASP108 4.6 16.5 1.0 OE1 A:GLU119 4.6 22.9 1.0 O A:HOH592 4.7 52.8 1.0 OE2 A:GLU119 4.7 29.2 1.0 C A:PRO107 4.7 16.3 1.0 N A:ASP108 4.7 15.3 1.0 CA A:ASP108 4.7 13.4 1.0 O A:HOH457 4.8 26.4 1.0 ND1 A:HIS41 4.9 18.0 1.0 O A:HOH595 4.9 66.6 1.0

J.D.Bauman, D.Patel, S.F.Baker, R.S.Vijayan, A.Xiang, A.K.Parhi, L.Martinez-Sobrido, E.J.Lavoie, K.Das, E.Arnold. Crystallographic Fragment Screening and Structure-Based Optimization Yields A New Class of Influenza Endonuclease Inhibitors. Acs Chem.Biol. V. 8 2501 2013.
ISSN: ISSN 1554-8929
PubMed: 23978130
DOI: 10.1021/CB400400J