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Chlorine in PDB 4ntp: Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V)

Protein crystallography data

The structure of Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V), PDB code: 4ntp was solved by J.S.Nowick, R.K.Spencer, H.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.09 / 1.99
Space group H 3 1
Cell size a, b, c (Å), α, β, γ (°) 68.180, 68.180, 170.430, 90.00, 90.00, 120.00
R / Rfree (%) 20.7 / 24.6

Other elements in 4ntp:

The structure of Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V) also contains other interesting chemical elements:

Iodine (I) 16 atoms
Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V) (pdb code 4ntp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V), PDB code: 4ntp:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 4ntp

Go back to Chlorine Binding Sites List in 4ntp
Chlorine binding site 1 out of 5 in the Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl101

b:73.4
occ:1.00
O B:HOH214 2.4 58.6 1.0
HE1 B:ORN1 2.5 24.4 1.0
O B:HOH212 3.1 45.3 1.0
NE B:ORN1 3.5 20.4 1.0
HA B:VAL16 3.8 31.0 1.0
HD3 B:ORN1 3.8 29.9 1.0
HG3 B:ORN15 3.9 65.8 1.0
HG3 B:ORN1 4.0 38.7 1.0
O B:ORN15 4.0 25.5 1.0
CD B:ORN1 4.2 24.9 1.0
CA B:VAL16 4.5 25.8 1.0
C B:VAL16 4.5 26.6 1.0
CG B:ORN1 4.7 32.3 1.0
C B:ORN15 4.8 26.0 1.0
O B:HOH210 4.8 45.6 1.0
CG B:ORN15 4.8 54.8 1.0
H1 B:ORN15 4.9 72.8 1.0
N B:VAL16 5.0 24.7 1.0

Chlorine binding site 2 out of 5 in 4ntp

Go back to Chlorine Binding Sites List in 4ntp
Chlorine binding site 2 out of 5 in the Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl101

b:47.6
occ:1.00
HE1 E:ORN1 2.3 22.6 1.0
NE E:ORN1 3.3 18.8 1.0
HD3 E:ORN1 3.3 17.5 1.0
HG2 E:ORN15 3.5 35.7 1.0
HG3 E:ORN1 3.5 27.0 1.0
CD E:ORN1 3.7 14.6 1.0
HA E:VAL16 3.9 20.1 1.0
O E:HOH220 4.1 64.2 1.0
HD2 E:ORN15 4.2 57.6 1.0
CG E:ORN1 4.2 22.5 1.0
C E:VAL16 4.4 29.9 1.0
O E:ORN15 4.4 24.6 1.0
CG E:ORN15 4.4 29.8 1.0
CA E:VAL16 4.6 16.7 1.0
CD E:ORN15 4.7 48.0 1.0
HD3 E:ORN15 4.7 57.6 1.0
HD2 E:ORN1 4.7 17.5 1.0
HG3 E:ORN15 4.8 35.7 1.0
HG2 E:ORN1 4.9 27.0 1.0
C E:ORN15 4.9 40.1 1.0
O E:HOH216 5.0 35.8 0.6
N E:VAL16 5.0 17.4 1.0

Chlorine binding site 3 out of 5 in 4ntp

Go back to Chlorine Binding Sites List in 4ntp
Chlorine binding site 3 out of 5 in the Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl101

b:43.8
occ:1.00
O G:HOH201 2.9 35.0 1.0
O G:HOH222 3.5 42.0 1.0
HD22 G:LEU14 3.7 33.8 1.0
HD21 G:LEU14 3.7 33.8 1.0
CD2 G:LEU14 4.2 28.1 1.0
HA G:LEU14 4.3 20.6 1.0
H G:ORN15 4.5 24.9 1.0
HD23 G:LEU14 4.6 33.8 1.0

Chlorine binding site 4 out of 5 in 4ntp

Go back to Chlorine Binding Sites List in 4ntp
Chlorine binding site 4 out of 5 in the Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl101

b:57.5
occ:1.00
O H:HOH213 2.3 46.4 1.0
HE1 H:ORN1 2.4 22.5 1.0
HG3 H:ORN15 3.2 33.1 1.0
NE H:ORN1 3.4 18.8 1.0
HG3 H:ORN1 3.4 28.3 1.0
HD3 H:ORN1 3.4 19.8 1.0
HD3 H:ORN15 3.7 65.1 1.0
CD H:ORN1 3.8 16.5 1.0
CG H:ORN15 4.0 27.6 1.0
HD2 H:ORN15 4.0 65.1 1.0
HA H:VAL16 4.1 29.7 1.0
CD H:ORN15 4.1 54.2 1.0
CG H:ORN1 4.1 23.6 1.0
O H:ORN15 4.2 21.1 1.0
HG2 H:ORN15 4.5 33.1 1.0
C H:VAL16 4.5 30.9 1.0
O H:HOH214 4.6 29.3 0.8
C H:ORN15 4.7 33.0 1.0
CA H:VAL16 4.7 24.7 1.0
HD2 H:ORN1 4.9 19.8 1.0
HG2 H:ORN1 4.9 28.3 1.0
N H:VAL16 4.9 17.2 1.0
O H:HOH218 4.9 39.3 0.8
HB3 H:ORN1 4.9 22.7 1.0

Chlorine binding site 5 out of 5 in 4ntp

Go back to Chlorine Binding Sites List in 4ntp
Chlorine binding site 5 out of 5 in the Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range:
probe atom residue distance (Å) B Occ
P:Cl101

b:54.6
occ:1.00
HE1 P:ORN1 2.5 24.7 1.0
NE P:ORN1 3.5 20.6 1.0
O P:HOH211 3.5 36.5 1.0
HD2 P:ORN1 3.6 33.0 1.0
HG3 P:ORN1 3.9 42.9 1.0
HG3 P:ORN15 3.9 59.1 1.0
CD P:ORN1 4.0 27.5 1.0
HA P:VAL16 4.0 29.7 1.0
O P:ORN15 4.4 20.8 1.0
CG P:ORN1 4.5 35.8 1.0
C P:VAL16 4.6 22.0 1.0
CA P:VAL16 4.7 24.7 1.0
CG P:ORN15 4.8 49.3 1.0
HG2 P:ORN15 4.9 59.1 1.0
C P:ORN15 5.0 31.3 1.0
HD3 P:ORN1 5.0 33.0 1.0

Reference:

R.K.Spencer, H.Li, J.S.Nowick. X-Ray Crystallographic Structures of Trimers and Higher-Order Oligomeric Assemblies of A Peptide Derived From A Beta (17-36). J.Am.Chem.Soc. V. 136 5595 2014.
ISSN: ISSN 0002-7863
PubMed: 24669800
DOI: 10.1021/JA5017409
Page generated: Sat Dec 12 10:59:15 2020

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