Chlorine in PDB 5w4i: X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 16-36. Rigaku Data Set. (Orn)Klv(Mea)Fae(Orn) Aiiglmv.

The structure of X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 16-36. Rigaku Data Set. (Orn)Klv(Mea)Fae(Orn) Aiiglmv., PDB code: 5w4i was solved by A.G.Kreutzer, K.J.Mcknelly, J.S.Nowick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.56 / 2.03
Space group	P 4 3 2
Cell size a, b, c (Å), α, β, γ (°)	67.746, 67.746, 67.746, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 24.7

The structure of X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 16-36. Rigaku Data Set. (Orn)Klv(Mea)Fae(Orn) Aiiglmv. also contains other interesting chemical elements:

Iodine

(I)

5 atoms

The binding sites of Chlorine atom in the X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 16-36. Rigaku Data Set. (Orn)Klv(Mea)Fae(Orn) Aiiglmv. (pdb code 5w4i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 16-36. Rigaku Data Set. (Orn)Klv(Mea)Fae(Orn) Aiiglmv., PDB code: 5w4i:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 16-36. Rigaku Data Set. (Orn)Klv(Mea)Fae(Orn) Aiiglmv.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 16-36. Rigaku Data Set. (Orn)Klv(Mea)Fae(Orn) Aiiglmv. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl101 b:39.2 occ:1.00 HN3 A:ORN9 2.4 39.8 1.0 HG3 A:ORN9 2.8 33.5 1.0 HA A:ORN9 3.2 25.1 1.0 HD3 A:ORN9 3.3 31.9 1.0 N A:ORN9 3.3 33.2 1.0 CG A:ORN9 3.6 27.9 1.0 H A:ORN9 3.7 39.8 1.0 HD2 A:ORN9 3.7 31.9 1.0 CA A:ORN9 3.7 21.0 1.0 CD A:ORN9 3.7 26.6 1.0 H2 A:ORN9 4.1 39.8 1.0 CB A:ORN9 4.3 21.1 1.0 HG2 A:ORN9 4.5 33.5 1.0 HB2 A:ORN9 4.9 25.4 1.0

Chlorine binding site 2 out of 3 in the X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 16-36. Rigaku Data Set. (Orn)Klv(Mea)Fae(Orn) Aiiglmv.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 16-36. Rigaku Data Set. (Orn)Klv(Mea)Fae(Orn) Aiiglmv. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl102 b:65.6 occ:1.00 HD3 A:LYS2 3.0 39.6 1.0 HZ2 A:LYS2 3.0 72.4 1.0 NZ A:LYS2 3.7 60.3 1.0 HZ1 A:LYS2 3.7 72.4 1.0 CD A:LYS2 3.8 33.0 1.0 HD2 A:LYS2 3.8 39.6 1.0 HG11 A:VAL16 3.8 30.7 1.0 HG21 A:VAL16 3.9 36.4 1.0 HG22 A:VAL4 3.9 30.8 1.0 HG21 A:VAL4 4.0 30.8 1.0 CE A:LYS2 4.3 41.3 1.0 CG2 A:VAL4 4.4 25.7 1.0 HZ3 A:LYS2 4.4 72.4 1.0 O A:HOH206 4.4 43.5 1.0 HB A:VAL16 4.5 30.5 1.0 HE2 A:LYS2 4.6 49.5 1.0 HG23 A:VAL4 4.6 30.8 1.0 HB3 A:LYS2 4.6 27.9 1.0 CG1 A:VAL16 4.7 25.6 1.0 CG2 A:VAL16 4.7 30.3 1.0 CB A:VAL16 4.9 25.4 1.0 CG A:LYS2 5.0 23.9 1.0

Chlorine binding site 3 out of 3 in the X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 16-36. Rigaku Data Set. (Orn)Klv(Mea)Fae(Orn) Aiiglmv.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 16-36. Rigaku Data Set. (Orn)Klv(Mea)Fae(Orn) Aiiglmv. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl101 b:26.0 occ:1.00 HE1 B:ORN1 2.6 27.3 1.0 HB2 B:MET15 3.0 29.9 1.0 HG3 B:ORN1 3.2 35.7 1.0 NE B:ORN1 3.5 22.7 1.0 O B:MET15 3.8 21.0 1.0 CB B:MET15 3.9 24.9 1.0 HD2 B:ORN1 3.9 33.6 1.0 HB3 B:MET15 3.9 29.9 1.0 C B:MET15 4.0 29.9 1.0 CG B:ORN1 4.0 29.8 1.0 CD B:ORN1 4.0 28.0 1.0 HE3 B:MET15 4.1 67.0 1.0 N B:VAL16 4.3 27.5 1.0 HA B:VAL16 4.4 43.4 1.0 HE2 B:MET15 4.5 67.0 1.0 HB2 B:ORN1 4.5 27.5 1.0 CA B:MET15 4.6 28.0 1.0 C B:VAL16 4.6 24.6 1.0 CA B:VAL16 4.7 36.2 1.0 H B:VAL16 4.7 33.0 1.0 CE B:MET15 4.7 55.9 1.0 HG3 B:MET15 4.8 55.7 1.0 CB B:ORN1 4.8 22.9 1.0 HG2 B:ORN1 4.8 35.7 1.0 HB3 B:ORN1 4.9 27.5 1.0 CG B:MET15 4.9 46.4 1.0

A.G.Kreutzer, R.K.Spencer, K.J.Mcknelly, S.Yoo, I.L.Hamza, P.J.Salveson, J.S.Nowick. A Hexamer of A Peptide Derived From A Beta 16-36. Biochemistry V. 56 6061 2017.
ISSN: ISSN 1520-4995
PubMed: 29028351
DOI: 10.1021/ACS.BIOCHEM.7B00831