Iodine in PDB 4zcn: Crystal Structure of NVPIZZA2-S16S58

The structure of Crystal Structure of NVPIZZA2-S16S58, PDB code: 4zcn was solved by A.R.D.Voet, H.Noguchi, C.Addy, K.Y.J.Zhang, J.R.H.Tame, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.80 / 1.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	31.582, 70.368, 43.738, 90.00, 107.14, 90.00
R / Rfree (%)	14.9 / 18.3

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 17;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of NVPIZZA2-S16S58 (pdb code 4zcn). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 17 binding sites of Iodine where determined in the Crystal Structure of NVPIZZA2-S16S58, PDB code: 4zcn:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 17 in the Crystal Structure of NVPIZZA2-S16S58


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 NVPIZZA2-S16S58 within 5.0Å range: probe atom residue distance (Å) B Occ A:I101 b:22.2 occ:1.00 O A:HOH277 3.3 12.9 1.0 O A:HOH291 3.4 29.7 1.0 O C:HOH279 3.4 21.5 1.0 CD2 A:HIS31 3.7 9.0 1.0 O A:HOH225 3.7 24.6 1.0 CB A:SER58 3.8 5.9 1.0 NE2 A:HIS31 3.9 10.9 1.0 O A:HOH261 4.0 19.4 1.0 CA A:SER58 4.1 4.9 1.0 CD2 A:HIS73 4.2 9.7 1.0 NE2 A:HIS73 4.3 11.4 1.0 CG A:HIS73 4.4 9.5 1.0 ND1 A:HIS73 4.5 10.7 1.0 CE1 A:HIS73 4.5 9.9 1.0 CB A:SER16 4.6 5.0 1.0 O B:HOH216 4.7 24.9 1.0 O A:THR56 4.7 7.4 1.0 CG A:HIS31 4.7 7.6 1.0 O A:HOH226 4.7 21.7 1.0 CB A:HIS73 4.9 7.7 1.0 O A:PRO57 4.9 5.8 1.0 CE1 A:HIS31 4.9 9.3 1.0 N A:SER58 5.0 4.7 1.0 O A:HOH236 5.0 19.5 1.0

Iodine binding site 2 out of 17 in the Crystal Structure of NVPIZZA2-S16S58


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of NVPIZZA2-S16S58 within 5.0Å range: probe atom residue distance (Å) B Occ A:I102 b:17.1 occ:1.00 N C:SER64 3.6 9.9 1.0 C A:ASP21 3.7 6.7 1.0 N A:SER22 3.7 8.9 1.0 OG C:SER64 3.7 12.6 1.0 CB C:ASP63 3.8 7.2 1.0 CA A:SER22 3.9 10.1 1.0 O A:ASP21 3.9 7.3 1.0 CA C:ASP63 4.0 7.7 1.0 CB C:SER64 4.1 12.3 1.0 O A:VAL20 4.1 7.8 1.0 CA A:ASP21 4.1 6.3 1.0 C C:ASP63 4.3 9.0 1.0 O C:HOH207 4.4 16.9 1.0 O A:HOH272 4.4 19.3 1.0 CB A:SER22 4.4 11.7 1.0 CA C:SER64 4.5 11.0 1.0 O A:HOH238 4.5 10.1 1.0 C A:VAL20 4.6 7.0 1.0 N A:ASP21 4.7 5.5 1.0 CG1 A:VAL20 4.8 8.4 0.8 CG2 A:VAL20 4.9 8.0 0.2

Iodine binding site 3 out of 17 in the Crystal Structure of NVPIZZA2-S16S58


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of NVPIZZA2-S16S58 within 5.0Å range: probe atom residue distance (Å) B Occ A:I103 b:10.7 occ:1.00 N A:ASN44 3.8 12.6 1.0 O A:HOH267 3.9 16.7 1.0 CB A:ASN44 4.1 11.8 1.0 C A:SER43 4.1 14.5 1.0 CB A:HIS7 4.2 14.0 1.0 N A:HIS7 4.2 17.4 1.0 CA A:SER43 4.3 16.2 1.0 CA A:ASN44 4.4 11.2 1.0 C A:SER6 4.5 20.8 1.0 CA A:HIS7 4.5 14.2 1.0 OD1 A:ASN44 4.5 14.5 1.0 CG A:ASN44 4.5 13.3 1.0 O A:GLY42 4.6 21.1 1.0 O A:SER43 4.8 15.5 1.0 CA A:SER6 4.8 24.4 1.0 O A:SER6 4.8 19.4 1.0 CG A:HIS7 5.0 15.3 1.0

Iodine binding site 4 out of 17 in the Crystal Structure of NVPIZZA2-S16S58


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of NVPIZZA2-S16S58 within 5.0Å range: probe atom residue distance (Å) B Occ A:I104 b:11.8 occ:1.00 NH1 A:ARG77 3.7 9.1 1.0 O A:THR52 3.7 8.7 1.0 NH2 A:ARG77 3.8 7.9 1.0 CA A:GLY53 4.0 7.2 1.0 CG2 A:THR52 4.1 10.2 1.0 C A:THR52 4.2 8.3 1.0 CZ A:ARG77 4.2 7.1 1.0 N A:GLY53 4.4 8.0 1.0 NE2 A:GLN88 4.6 9.7 1.0 CB A:THR52 4.7 9.7 1.0 O A:HOH271 4.7 28.6 1.0 C A:GLY53 4.8 7.0 1.0 O A:GLY53 4.9 7.8 1.0

Iodine binding site 5 out of 17 in the Crystal Structure of NVPIZZA2-S16S58


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of NVPIZZA2-S16S58 within 5.0Å range: probe atom residue distance (Å) B Occ A:I105 b:15.2 occ:1.00 NH1 A:ARG77 3.6 9.1 1.0 O A:HOH283 3.7 25.9 1.0 CD A:ARG77 3.9 6.6 1.0 CG2 A:VAL90 4.1 11.4 1.0 CG1 A:VAL90 4.2 10.3 1.0 CZ A:ARG77 4.6 7.1 1.0 NE A:ARG77 4.7 6.5 1.0 CB A:VAL90 4.7 9.2 1.0

Iodine binding site 6 out of 17 in the Crystal Structure of NVPIZZA2-S16S58


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of NVPIZZA2-S16S58 within 5.0Å range: probe atom residue distance (Å) B Occ A:I106 b:30.6 occ:1.00 ND2 A:ASN13 3.2 11.6 0.3 CG A:ASN13 3.6 10.7 0.3 OD1 A:ASN13 3.6 10.8 0.3 O C:HOH242 3.7 16.0 1.0 ND2 C:ASN76 3.7 9.2 1.0 ND2 A:ASN13 3.7 10.0 0.7 OD1 C:ASN76 4.2 8.4 1.0 CG2 A:THR14 4.3 7.8 1.0 CG C:ASN76 4.4 7.8 1.0 O A:HOH201 4.4 26.9 1.0 CB A:ASN13 4.7 8.3 0.7 CG A:ASN13 4.7 8.9 0.7 N A:THR14 4.7 4.8 1.0 CB A:ASN13 4.8 9.2 0.3 CA A:ASN13 5.0 7.3 1.0

Iodine binding site 7 out of 17 in the Crystal Structure of NVPIZZA2-S16S58


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Crystal Structure of NVPIZZA2-S16S58 within 5.0Å range: probe atom residue distance (Å) B Occ A:I107 b:31.4 occ:1.00 O A:HOH278 3.1 29.1 1.0 NH1 A:ARG35 3.6 13.4 1.0 NE2 A:GLN46 3.8 16.5 1.0 NH2 A:ARG35 3.9 12.0 1.0 O A:HOH207 3.9 17.5 1.0 O A:THR10 4.1 7.8 1.0 CZ A:ARG35 4.1 11.0 1.0 OG1 A:THR10 4.2 12.2 0.7 CA A:GLY11 4.6 5.8 1.0 C A:THR10 4.6 7.4 1.0 CG2 A:THR10 4.9 10.1 0.3 N A:GLY11 4.9 6.3 1.0 CD A:GLN46 5.0 16.4 1.0

Iodine binding site 8 out of 17 in the Crystal Structure of NVPIZZA2-S16S58


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Crystal Structure of NVPIZZA2-S16S58 within 5.0Å range: probe atom residue distance (Å) B Occ B:I101 b:15.8 occ:1.00 O B:HOH283 3.3 13.7 1.0 O A:HOH277 3.4 12.9 1.0 CD2 B:HIS31 3.6 10.2 1.0 O A:HOH236 3.6 19.5 1.0 CB B:SER58 3.8 5.4 1.0 NE2 B:HIS31 3.9 11.2 1.0 CA B:SER58 4.1 4.5 1.0 O C:HOH223 4.4 24.5 1.0 CD2 B:HIS73 4.4 14.4 1.0 CB B:SER16 4.4 5.8 1.0 NE2 B:HIS73 4.5 14.6 1.0 CG B:HIS31 4.5 8.5 1.0 O B:HOH216 4.5 24.9 1.0 CG B:HIS73 4.5 11.9 1.0 O B:HOH237 4.6 23.4 1.0 CE1 B:HIS73 4.6 14.5 1.0 ND1 B:HIS73 4.6 13.7 1.0 O B:THR56 4.8 7.8 1.0 O B:PRO57 4.8 6.0 1.0 CE1 B:HIS31 4.9 11.1 1.0 O C:HOH267 4.9 29.7 1.0

Iodine binding site 9 out of 17 in the Crystal Structure of NVPIZZA2-S16S58


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Crystal Structure of NVPIZZA2-S16S58 within 5.0Å range: probe atom residue distance (Å) B Occ B:I102 b:17.8 occ:1.00 OG1 B:THR47 3.4 10.4 1.0 OG B:SER43 3.5 10.7 0.4 N B:ALA40 3.5 6.8 1.0 OG B:SER43 3.6 9.9 0.6 O B:LYS38 3.8 7.8 1.0 CB B:SER43 3.8 9.4 0.6 CB B:SER43 3.8 9.7 0.4 CA B:LEU39 4.0 6.4 1.0 CB B:THR47 4.1 8.9 1.0 CB B:ALA40 4.1 8.0 1.0 O B:THR45 4.1 8.4 1.0 N B:THR47 4.2 6.9 1.0 C B:LEU39 4.3 6.6 1.0 CG B:LYS38 4.3 10.4 1.0 C B:LYS38 4.3 6.7 1.0 CE B:LYS38 4.4 15.4 1.0 N B:LEU39 4.4 7.1 1.0 CA B:ALA40 4.4 7.4 1.0 CD B:LYS38 4.7 13.0 1.0 C B:GLN46 4.8 7.1 1.0 CA B:THR47 4.8 7.0 1.0 CA B:GLN46 4.9 6.6 1.0 CD1 B:LEU39 4.9 8.7 1.0

Iodine binding site 10 out of 17 in the Crystal Structure of NVPIZZA2-S16S58


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Crystal Structure of NVPIZZA2-S16S58 within 5.0Å range: probe atom residue distance (Å) B Occ B:I103 b:18.6 occ:1.00 O B:HOH264 3.4 7.7 1.0 NH1 B:ARG35 3.8 9.5 1.0 CG B:ASN33 4.1 10.4 1.0 CB B:ASN33 4.2 8.5 1.0 OD1 B:ASN33 4.2 11.8 1.0 CZ B:ARG35 4.2 8.4 1.0 CD B:ARG35 4.3 6.2 1.0 NE B:ARG35 4.4 7.1 1.0 ND2 B:ASN33 4.7 11.2 1.0 O B:HOH287 4.7 23.6 1.0 O B:ASN33 4.8 7.6 1.0 NH2 B:ARG35 4.9 9.0 1.0

A.R.D.Voet, H.Noguchi, C.Addy, K.Y.J.Zhang, J.R.H.Tame. Crystal Structure of NVPIZZA2-S16S58 To Be Published.