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.

Protein crystallography data

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

Other elements in 5w4i:

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

Chlorine Binding Sites:

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 5w4i

Go back to Chlorine Binding Sites List in 5w4i
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 5w4i

Go back to Chlorine Binding Sites List in 5w4i
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 5w4i

Go back to Chlorine Binding Sites List in 5w4i
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

Reference:

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
Page generated: Sat Dec 12 12:35:37 2020

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