Iodine in PDB 4cdw: Crystal Structure of Human Enterovirus 71 in Complex with the Uncoating Inhibitor GPP4

The structure of Crystal Structure of Human Enterovirus 71 in Complex with the Uncoating Inhibitor GPP4, PDB code: 4cdw was solved by L.De Colibus, X.Wang, J.A.B.Spyrou, J.Kelly, J.Ren, J.Grimes, G.Puerstinger, N.Stonehouse, T.S.Walter, Z.Hu, J.Wang, X.Li, W.Peng, D.Rowlands, E.E.Fry, Z.Rao, D.I.Stuart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.63 / 2.80
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	599.660, 599.660, 599.660, 90.00, 90.00, 90.00
R / Rfree (%)	28.3 / 28.5

The structure of Crystal Structure of Human Enterovirus 71 in Complex with the Uncoating Inhibitor GPP4 also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Iodine atom in the Crystal Structure of Human Enterovirus 71 in Complex with the Uncoating Inhibitor GPP4 (pdb code 4cdw). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Crystal Structure of Human Enterovirus 71 in Complex with the Uncoating Inhibitor GPP4, PDB code: 4cdw:

Iodine binding site 1 out of 1 in the Crystal Structure of Human Enterovirus 71 in Complex with the Uncoating Inhibitor GPP4


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Human Enterovirus 71 in Complex with the Uncoating Inhibitor GPP4 within 5.0Å range: probe atom residue distance (Å) B Occ A:I1298 b:24.2 occ:0.86 IAC A:VR21298 0.0 24.2 0.9 CAU A:VR21298 2.1 24.2 0.9 CAI A:VR21298 3.0 24.2 0.9 CAH A:VR21298 3.1 24.2 0.9 CD2 A:PHE233 4.3 24.6 1.0 CB A:PHE155 4.3 14.8 1.0 CE2 A:PHE233 4.3 23.2 1.0 CAK A:VR21298 4.3 24.2 0.9 CG2 A:VAL190 4.3 1.7 1.0 CZ A:PHE137 4.3 17.2 1.0 CAJ A:VR21298 4.4 24.2 0.9 CG2 C:ILE24 4.6 10.1 1.0 CD1 C:ILE24 4.6 12.9 1.0 CE2 A:PHE137 4.7 6.6 1.0 CAV A:VR21298 4.9 24.2 0.9 CG A:PHE155 4.9 20.8 1.0 CG2 A:VAL192 5.0 9.9 1.0

L.De Colibus, X.Wang, J.A.B.Spyrou, J.Kelly, J.Ren, J.Grimes, G.Puerstinger, N.Stonehouse, T.S.Walter, Z.Hu, J.Wang, X.Li, W.Peng, D.J.Rowlands, E.E.Fry, Z.Rao, D.I.Stuart. More-Powerful Virus Inhibitors From Structure-Based Analysis of HEV71 Capsid-Binding Molecules Nat.Struct.Mol.Biol. V. 21 282 2014.
ISSN: ISSN 1545-9993
PubMed: 24509833
DOI: 10.1038/NSMB.2769