Chlorine 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
Iodine	(I)	4 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Spy H96L:IM7 L19PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification, PDB code: 6owz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl210 b:53.3 occ:1.00 ZN A:ZN206 2.3 47.2 1.0 HE1 A:PHE119 3.0 57.9 1.0 HA B:ARG62 3.0 76.6 1.0 HN1 A:IMD213 3.0 73.2 1.0 HD1 A:PHE119 3.1 50.2 1.0 OE2 A:GLU120 3.2 53.1 1.0 HB2 B:HIS65 3.3 50.1 1.0 H2 A:IMD213 3.3 68.6 1.0 HD3 B:ARG62 3.5 0.7 1.0 N1 A:IMD213 3.5 61.0 1.0 HG2 B:ARG62 3.5 98.3 1.0 ND1 B:HIS65 3.6 42.0 1.0 C2 A:IMD213 3.6 57.2 1.0 O B:ARG61 3.6 63.0 1.0 CE1 A:PHE119 3.7 48.2 1.0 CD1 A:PHE119 3.7 41.9 1.0 CA B:ARG62 3.9 63.8 1.0 CD A:GLU120 3.9 54.7 1.0 CG B:ARG61 3.9 77.5 1.0 C B:ARG61 3.9 57.3 1.0 CB B:HIS65 3.9 41.7 1.0 HB3 B:HIS65 3.9 50.1 1.0 HA A:GLU120 4.0 67.0 1.0 OE1 A:GLU120 4.0 57.1 1.0 N B:ARG62 4.1 62.5 1.0 CG B:HIS65 4.1 41.4 1.0 CG B:ARG62 4.2 81.9 1.0 CD B:ARG62 4.3 0.6 1.0 CB B:ARG61 4.4 65.0 1.0 CB B:ARG62 4.5 58.8 1.0 CE1 B:HIS65 4.6 48.2 1.0 H B:ARG62 4.6 75.0 1.0 HB3 B:ARG62 4.6 70.5 1.0 C5 A:IMD213 4.6 48.9 1.0 HE B:ARG62 4.6 0.2 1.0 CD B:ARG61 4.7 96.5 1.0 N3 A:IMD213 4.8 66.2 1.0 O A:PHE119 4.8 63.2 1.0 HE1 B:HIS65 4.8 57.8 1.0 NE B:ARG61 4.8 0.2 1.0 CA B:ARG61 4.8 64.7 1.0 H B:HIS65 4.8 54.5 1.0 NE B:ARG62 4.9 0.5 1.0 CA A:GLU120 4.9 55.8 1.0 HD2 B:ARG62 5.0 0.7 1.0 CZ A:PHE119 5.0 50.0 1.0

Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl 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:Cl211 b:44.3 occ:1.00 ZN A:ZN207 2.2 43.8 1.0 HN3 B:IMD203 2.7 75.3 1.0 HA A:ARG62 2.9 61.4 1.0 HE1 B:PHE119 3.0 54.0 1.0 HD1 B:PHE119 3.0 55.2 1.0 HG2 A:ARG61 3.0 78.6 1.0 HB2 A:HIS65 3.0 54.4 1.0 HG2 A:ARG62 3.1 0.7 1.0 N3 B:IMD203 3.3 62.7 1.0 H4 B:IMD203 3.3 71.2 1.0 ND1 A:HIS65 3.5 40.4 1.0 OE2 B:GLU120 3.5 46.8 1.0 C4 B:IMD203 3.6 59.3 1.0 CE1 B:PHE119 3.6 45.0 1.0 CD1 B:PHE119 3.6 46.0 1.0 OE1 B:GLU120 3.6 46.8 1.0 O A:ARG61 3.7 45.7 1.0 CA A:ARG62 3.7 51.1 1.0 O A:HOH334 3.7 65.4 1.0 CB A:HIS65 3.8 45.3 1.0 N A:ARG62 3.8 42.6 1.0 C A:ARG61 3.9 56.5 1.0 HB3 A:ARG61 3.9 80.6 1.0 CD B:GLU120 3.9 55.2 1.0 HB3 A:HIS65 3.9 54.4 1.0 CG A:ARG61 4.0 65.5 1.0 CG A:ARG62 4.0 0.3 1.0 CG A:HIS65 4.0 57.4 1.0 HA B:GLU120 4.1 58.5 1.0 HG3 A:ARG62 4.3 0.7 1.0 H A:ARG62 4.3 51.1 1.0 CB A:ARG61 4.4 67.2 1.0 CB A:ARG62 4.4 79.8 1.0 C2 B:IMD203 4.4 65.4 1.0 HG3 A:ARG61 4.5 78.6 1.0 CE1 A:HIS65 4.6 49.4 1.0 HE A:ARG61 4.6 89.5 1.0 H A:HIS65 4.6 48.8 1.0 HD3 A:ARG61 4.7 91.3 1.0 CD A:ARG61 4.7 76.1 1.0 HB3 A:ARG62 4.8 95.8 1.0 CA A:ARG61 4.8 54.6 1.0 C5 B:IMD203 4.8 61.3 1.0 NE A:ARG61 4.8 74.6 1.0 HE1 A:HIS65 4.8 59.3 1.0 H2 B:IMD203 4.8 78.5 1.0 C A:ARG62 4.8 44.0 1.0 O B:PHE119 4.9 52.6 1.0 CZ B:PHE119 4.9 64.4 1.0 CG B:PHE119 5.0 45.2 1.0 HD3 A:ARG62 5.0 0.1 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.