Chlorine in PDB 6owy: Spy H96L:IM7 K20PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification

The structure of Spy H96L:IM7 K20PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification, PDB code: 6owy 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)	42.84 / 2.07
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	42.840, 42.840, 257.630, 90.00, 90.00, 90.00
R / Rfree (%)	22.7 / 27.3

The structure of Spy H96L:IM7 K20PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification also contains other interesting chemical elements:

Zinc	(Zn)	11 atoms
Iodine	(I)	1 atom

The binding sites of Chlorine atom in the Spy H96L:IM7 K20PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification (pdb code 6owy). 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 K20PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification, PDB code: 6owy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Spy H96L:IM7 K20PI-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 K20PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl210 b:50.7 occ:1.00 ZN A:ZN205 2.4 42.1 1.0 HE2 A:PHE119 3.0 71.9 1.0 HA B:ARG62 3.1 81.5 1.0 HD2 A:PHE119 3.1 58.7 1.0 HB2 B:HIS65 3.2 54.0 1.0 O B:ARG61 3.3 57.0 1.0 OE2 A:GLU120 3.5 45.1 1.0 CE2 A:PHE119 3.7 60.0 1.0 C B:ARG61 3.7 64.9 1.0 CD2 A:PHE119 3.7 49.0 1.0 ND1 B:HIS65 3.8 45.7 1.0 HB3 B:HIS65 3.9 54.0 1.0 N B:ARG62 3.9 52.2 1.0 CA B:ARG62 3.9 68.0 1.0 CB B:HIS65 3.9 45.1 1.0 HA A:GLU120 4.0 56.2 1.0 CD A:GLU120 4.0 58.7 1.0 OE1 A:GLU120 4.0 54.8 1.0 CG B:ARG61 4.1 71.6 1.0 CG B:HIS65 4.2 43.4 1.0 CB B:ARG61 4.3 64.5 1.0 H B:ARG62 4.3 62.6 1.0 CB B:ARG62 4.7 43.5 1.0 CA B:ARG61 4.7 77.5 1.0 CD B:ARG61 4.8 77.4 1.0 H B:HIS65 4.9 46.8 1.0 CE1 B:HIS65 4.9 51.5 1.0 O A:PHE119 4.9 56.7 1.0 CA A:GLU120 4.9 47.0 1.0 NE B:ARG61 5.0 76.7 1.0 CZ A:PHE119 5.0 43.4 1.0

Chlorine binding site 2 out of 2 in the Spy H96L:IM7 K20PI-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 K20PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl211 b:38.8 occ:1.00 ZN A:ZN208 2.3 38.8 1.0 HA A:ARG62 2.9 61.7 0.5 HE1 B:PHE119 2.9 53.9 1.0 HA A:ARG62 2.9 62.2 0.6 HG2 A:ARG61 3.1 91.9 1.0 HB2 A:HIS65 3.1 43.4 1.0 NH2 A:ARG62 3.1 36.5 0.6 HD1 B:PHE119 3.1 45.2 1.0 O A:HOH311 3.3 0.0 1.0 OE1 B:GLU120 3.4 41.1 1.0 ND1 A:HIS65 3.6 46.9 1.0 CD A:ARG62 3.6 51.9 0.6 CE1 B:PHE119 3.6 45.0 1.0 OE2 B:GLU120 3.6 34.4 1.0 CA A:ARG62 3.7 51.5 0.5 CD1 B:PHE119 3.7 37.8 1.0 CA A:ARG62 3.7 52.0 0.6 N A:ARG62 3.8 41.2 0.6 CG A:ARG62 3.8 53.1 0.5 HB3 A:HIS65 3.8 43.4 1.0 CB A:HIS65 3.8 36.3 1.0 N A:ARG62 3.8 42.9 0.5 O A:ARG61 3.9 41.9 1.0 HB3 A:ARG61 3.9 62.6 1.0 CD B:GLU120 3.9 35.4 1.0 C A:ARG61 3.9 53.3 1.0 CG A:ARG61 4.0 76.7 1.0 HA B:GLU120 4.1 59.2 1.0 CZ A:ARG62 4.1 39.9 0.6 CG A:HIS65 4.1 48.5 1.0 H A:ARG62 4.2 49.3 0.6 H A:ARG62 4.2 51.4 0.5 HG3 A:ARG61 4.3 91.9 1.0 NE A:ARG62 4.3 46.3 0.6 CB A:ARG62 4.3 50.8 0.5 CB A:ARG61 4.4 52.3 1.0 CG A:ARG62 4.5 54.8 0.6 CB A:ARG62 4.5 48.9 0.6 CE1 A:HIS65 4.7 38.9 1.0 O A:HOH310 4.7 47.0 1.0 H A:HIS65 4.7 42.9 1.0 HE A:ARG61 4.8 95.9 1.0 C A:ARG62 4.8 43.5 0.6 CA A:ARG61 4.8 50.7 1.0 C A:ARG62 4.8 45.1 0.5 CZ B:PHE119 4.9 47.9 1.0 O B:PHE119 4.9 45.3 1.0 HE1 A:HIS65 4.9 46.6 1.0 CD A:ARG62 4.9 50.7 0.5 NE A:ARG61 5.0 80.0 1.0 O A:ARG62 5.0 42.2 0.6

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.