Iodine 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:

Chlorine

(Cl)

3 atoms

The binding sites of Iodine 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 Iodine atom.
In total 5 binding sites of Iodine 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 Iodine binding site number: 1; 2; 3; 4; 5;

Iodine binding site 1 out of 5 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 Iodine with other atoms in the I 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:I103 b:49.8 occ:0.50 HB2 A:ORN9 2.8 25.4 1.0 HE3 C:MET15 2.9 39.7 1.0 HG2 A:ORN9 3.4 33.5 1.0 CB A:ORN9 3.8 21.1 1.0 CE C:MET15 3.9 33.1 1.0 HB1 A:ALA7 4.0 26.2 1.0 CG A:ORN9 4.1 27.9 1.0 HB3 A:ORN9 4.1 25.4 1.0 HD11 A:ILE11 4.2 22.3 1.0 HE2 C:MET15 4.3 39.7 1.0 HE1 C:MET15 4.4 39.7 1.0 H2 A:ORN9 4.4 39.8 1.0 HG3 A:ORN9 4.5 33.5 1.0 SD C:MET15 4.6 31.6 1.0 CB A:ALA7 4.8 21.8 1.0 HD13 A:ILE11 4.9 22.3 1.0 CD1 A:ILE11 5.0 18.6 1.0 HB3 A:ALA7 5.0 26.2 1.0 CA A:ORN9 5.0 21.0 1.0

Iodine binding site 2 out of 5 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 Iodine with other atoms in the I 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:I104 b:60.7 occ:1.00 HG11 A:VAL4 2.8 53.0 1.0 O C:HOH106 3.2 40.9 1.0 HZ3 C:LYS2 3.2 68.7 1.0 HZ A:PHE6 3.2 34.0 1.0 CG1 A:VAL4 3.7 44.2 1.0 HE1 A:PHE6 3.9 41.9 1.0 NZ C:LYS2 4.0 57.2 1.0 CZ A:PHE6 4.0 28.3 1.0 HZ1 C:LYS2 4.0 68.7 1.0 HG13 A:VAL4 4.0 53.0 1.0 HG12 A:VAL4 4.0 53.0 1.0 HG21 A:VAL4 4.1 30.8 1.0 HE2 C:LYS2 4.2 66.0 1.0 CE1 A:PHE6 4.4 34.9 1.0 HD2 C:LYS2 4.5 62.5 1.0 HZ2 C:LYS2 4.6 68.7 1.0 CE C:LYS2 4.6 55.0 1.0 CB A:VAL4 4.7 19.8 1.0 HB A:VAL4 4.7 23.7 1.0 CG2 A:VAL4 4.8 25.7 1.0

Iodine binding site 3 out of 5 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 Iodine with other atoms in the I 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 A:I105 b:67.7 occ:1.00 HE1 A:ORN1 2.9 32.4 1.0 O A:HOH205 3.2 57.0 1.0 O A:MET15 3.5 25.9 1.0 HA A:VAL16 3.7 24.8 1.0 NE A:ORN1 3.8 27.0 1.0 HD2 A:ORN1 4.1 32.7 1.0 O A:HOH209 4.1 34.5 0.5 CA A:VAL16 4.5 20.6 1.0 C A:MET15 4.5 23.2 1.0 CD A:ORN1 4.5 27.2 1.0 C A:VAL16 4.6 28.6 1.0 O A:HOH202 4.8 42.2 1.0 HG3 A:ORN1 4.8 26.4 1.0 N A:VAL16 4.9 19.3 1.0 HB2 A:MET15 5.0 28.0 1.0

Iodine binding site 4 out of 5 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 Iodine with other atoms in the I binding site number 4 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:I102 b:29.8 occ:0.50 HG11 B:VAL4 2.9 46.3 1.0 HE3 A:LYS2 3.1 49.5 1.0 HZ1 A:LYS2 3.2 72.4 1.0 HZ3 A:LYS2 3.6 72.4 1.0 HZ B:PHE6 3.6 27.3 1.0 HG21 B:VAL4 3.7 36.7 1.0 NZ A:LYS2 3.7 60.3 1.0 CG1 B:VAL4 3.8 38.6 1.0 CE A:LYS2 3.8 41.3 1.0 HG13 B:VAL4 3.9 46.3 1.0 HD2 A:LYS2 4.2 39.6 1.0 HG12 B:VAL4 4.4 46.3 1.0 O A:HOH206 4.4 43.5 1.0 CG2 B:VAL4 4.4 30.6 1.0 CZ B:PHE6 4.4 22.7 1.0 HG22 B:VAL4 4.5 36.7 1.0 HZ2 A:LYS2 4.5 72.4 1.0 HE2 A:LYS2 4.6 49.5 1.0 CD A:LYS2 4.6 33.0 1.0 CB B:VAL4 4.6 29.1 1.0 HB B:VAL4 4.8 35.0 1.0 HE1 B:PHE6 4.9 25.4 1.0 HG3 A:LYS2 4.9 28.7 1.0

Iodine binding site 5 out of 5 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 Iodine with other atoms in the I binding site number 5 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:I103 b:81.8 occ:1.00 O B:HOH210 3.3 37.0 1.0 O B:HOH209 3.5 34.7 1.0 HB2 B:ORN9 3.7 52.3 1.0 HB1 B:ALA7 4.0 31.4 1.0 HD11 B:ILE11 4.1 75.4 1.0 HG2 B:ORN9 4.5 56.3 1.0 SD A:MET15 4.6 52.0 1.0 CB B:ORN9 4.7 43.6 1.0 CB B:ALA7 4.9 26.2 1.0 HE1 A:MET15 4.9 59.2 1.0 CD1 B:ILE11 5.0 62.9 1.0 HB2 B:ALA7 5.0 31.4 1.0 H2 B:ORN9 5.0 60.5 1.0 HD12 B:ILE11 5.0 75.4 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