Iodine in PDB 6owz: Spy H96L:IM7 L19PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification

The structure of Spy H96L:IM7 L19PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification, PDB code: 6owz was solved by S.Rocchio, R.Duman, K.El Omari, V.Mykhaylyk, Z.Yan, A.Wagner, J.C.A.Bardwell, S.Horowitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.02 / 2.05
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	43.020, 43.020, 257.150, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 25.5

The structure of Spy H96L:IM7 L19PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification also contains other interesting chemical elements:

Zinc	(Zn)	11 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Iodine atom in the Spy H96L:IM7 L19PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification (pdb code 6owz). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Spy H96L:IM7 L19PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification, PDB code: 6owz:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Spy H96L:IM7 L19PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Spy H96L:IM7 L19PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification within 5.0Å range: probe atom residue distance (Å) B Occ A:I214 b:89.3 occ:0.31 HE2 A:PHE115 2.8 60.8 1.0 OE1 A:GLN100 2.9 67.9 0.3 HB3 A:GLN100 3.2 46.5 0.7 CD A:GLN100 3.3 58.0 0.3 HA A:GLN100 3.3 41.7 0.3 HA A:GLN100 3.4 41.4 0.7 CE2 A:PHE115 3.4 50.7 1.0 HB3 A:GLN100 3.4 47.8 0.3 HG2 A:GLN100 3.4 55.0 0.7 HB A:ILE103 3.6 54.5 1.0 O A:GLN100 3.7 36.7 0.7 HE21 A:GLN100 3.8 75.5 0.3 O A:GLN100 3.8 38.9 0.3 NE2 A:GLN100 3.8 62.9 0.3 HZ A:PHE115 3.8 78.3 1.0 CB A:GLN100 3.9 38.8 0.7 CZ A:PHE115 3.9 65.3 1.0 CB A:GLN100 4.0 39.8 0.3 HG22 A:ILE103 4.0 51.4 1.0 CA A:GLN100 4.0 34.5 0.7 HG21 A:ILE103 4.0 51.4 1.0 CA A:GLN100 4.0 34.8 0.3 CG A:GLN100 4.1 45.8 0.7 CG A:GLN100 4.2 47.4 0.3 CD2 A:PHE115 4.2 49.8 1.0 HD2 A:PHE115 4.2 59.8 1.0 CG2 A:ILE103 4.3 42.8 1.0 C A:GLN100 4.3 41.3 0.7 HB2 A:TYR104 4.3 47.6 1.0 C A:GLN100 4.3 39.7 0.3 CB A:ILE103 4.4 45.4 1.0 HE22 A:GLN100 4.4 75.5 0.3 HG21 B:ILE68 4.4 44.2 1.0 H A:TYR104 4.4 49.9 1.0 HG2 A:GLN100 4.5 56.8 0.3 HD12 A:ILE103 4.5 55.1 1.0 HG23 B:ILE68 4.6 44.2 1.0 N A:TYR104 4.7 41.5 1.0 HB2 A:GLN100 4.8 46.5 0.7 HG3 A:GLN100 4.8 55.0 0.7 HA A:TYR104 4.8 46.3 1.0 HB2 A:GLN100 4.9 47.8 0.3 CD A:GLN100 4.9 53.0 0.7 CG2 B:ILE68 4.9 36.8 1.0 HD13 A:ILE103 5.0 55.1 1.0 HG3 A:GLN100 5.0 56.8 0.3

Iodine binding site 2 out of 4 in the Spy H96L:IM7 L19PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Spy H96L:IM7 L19PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification within 5.0Å range: probe atom residue distance (Å) B Occ A:I215 b:0.7 occ:0.49 HG1 A:THR99 2.8 62.4 1.0 HG21 A:THR99 2.9 67.2 1.0 SD A:MET46 3.6 74.2 1.0 OG1 A:THR99 3.6 52.0 1.0 CG2 A:THR99 3.8 56.0 1.0 HB A:THR99 4.0 55.7 1.0 CB A:THR99 4.0 46.4 1.0 HA A:MET46 4.1 76.3 1.0 HE1 A:MET46 4.1 92.3 1.0 HG23 A:THR99 4.2 67.2 1.0 HA A:LEU96 4.3 59.4 1.0 CE A:MET46 4.4 76.9 1.0 HG22 A:THR99 4.4 67.2 1.0 HE3 A:MET46 4.6 92.3 1.0 HB3 A:MET46 4.7 70.4 1.0 CA A:MET46 5.0 63.6 1.0

Iodine binding site 3 out of 4 in the Spy H96L:IM7 L19PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Spy H96L:IM7 L19PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification within 5.0Å range: probe atom residue distance (Å) B Occ B:I204 b:0.8 occ:0.27 HD2 B:PHE119 3.3 55.4 1.0 HE2 B:PHE115 3.4 92.0 1.0 CE2 B:PHE115 3.4 76.6 1.0 CZ B:PHE115 3.7 50.9 1.0 CD2 B:PHE115 3.8 48.3 1.0 HZ B:PHE115 3.9 61.1 1.0 HA B:PHE119 3.9 50.4 1.0 HB2 B:ASN118 4.0 98.6 1.0 HB2 B:PHE119 4.0 64.4 1.0 HE21 B:GLN100 4.0 0.1 1.0 HE22 B:GLN100 4.0 0.1 1.0 O B:PHE115 4.1 39.1 1.0 HD2 B:PHE115 4.1 58.0 1.0 HB3 B:ASN118 4.1 98.6 1.0 CD2 B:PHE119 4.2 46.1 1.0 I B:IOD205 4.3 0.4 0.1 CE1 B:PHE115 4.3 41.2 1.0 NE2 B:GLN100 4.4 0.6 1.0 N B:PHE119 4.4 43.0 1.0 H B:PHE119 4.4 51.6 1.0 CG B:PHE115 4.5 50.2 1.0 CA B:PHE119 4.5 42.0 1.0 CB B:ASN118 4.5 82.1 1.0 CB B:PHE119 4.6 53.6 1.0 CD1 B:PHE115 4.7 44.2 1.0 HA B:PHE115 4.7 67.7 1.0 C B:ASN118 4.8 57.6 1.0 HD22 B:ASN118 4.8 0.5 1.0 HE1 B:PHE115 4.9 49.4 1.0 CG B:PHE119 4.9 45.2 1.0 HE2 B:PHE119 5.0 70.2 1.0

Iodine binding site 4 out of 4 in the Spy H96L:IM7 L19PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Spy H96L:IM7 L19PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification within 5.0Å range: probe atom residue distance (Å) B Occ B:I205 b:0.4 occ:0.12 HE2 B:PHE115 2.0 92.0 1.0 HE21 B:GLN100 2.9 0.1 1.0 CE2 B:PHE115 2.9 76.6 1.0 HG21 B:ILE103 3.2 59.8 1.0 HZ B:PHE115 3.4 61.1 1.0 HG2 B:GLN100 3.4 82.2 1.0 CZ B:PHE115 3.5 50.9 1.0 HB B:ILE103 3.6 68.8 1.0 NE2 B:GLN100 3.7 0.6 1.0 HA B:GLN100 3.7 51.6 1.0 HD12 B:ILE103 3.8 62.1 1.0 HD2 B:PHE115 3.8 58.0 1.0 HG22 B:ILE103 3.8 59.8 1.0 CD2 B:PHE115 3.8 48.3 1.0 HB3 B:GLN100 3.8 70.3 1.0 HD13 B:ILE103 3.9 62.1 1.0 CG2 B:ILE103 3.9 49.8 1.0 CG B:GLN100 4.1 68.5 1.0 CB B:ILE103 4.2 57.3 1.0 CD1 B:ILE103 4.3 51.7 1.0 HE22 B:GLN100 4.3 0.1 1.0 CB B:GLN100 4.3 58.6 1.0 I B:IOD204 4.3 0.8 0.3 CA B:GLN100 4.5 43.0 1.0 CD B:GLN100 4.5 91.4 1.0 O B:GLN100 4.6 38.1 1.0 HG23 B:ILE103 4.7 59.8 1.0 CE1 B:PHE115 4.8 41.2 1.0 CG1 B:ILE103 4.9 57.2 1.0 HG3 B:GLN100 5.0 82.2 1.0

S.Rocchio, R.Duman, K.El Omari, V.Mykhaylyk, Z.Yan, A.Wagner, J.C.A.Bardwell, S.Horowitz. Identifying Dynamic, Partially Occupied Residues Using Anomalous Scattering To Be Published.