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Iodine in PDB 2ohn: X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine

Enzymatic activity of X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine

All present enzymatic activity of X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine:
3.4.23.46;

Protein crystallography data

The structure of X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine, PDB code: 2ohn was solved by S.Patel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.79 / 2.15
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.388, 102.388, 170.232, 90.00, 90.00, 120.00
R / Rfree (%) 22.8 / 28.5

Other elements in 2ohn:

The structure of X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine also contains other interesting chemical elements:

Fluorine (F) 1 atom

Iodine Binding Sites:

The binding sites of Iodine atom in the X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine (pdb code 2ohn). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine, PDB code: 2ohn:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in 2ohn

Go back to Iodine Binding Sites List in 2ohn
Iodine binding site 1 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I401

b:25.1
occ:0.50
O A:HOH590 3.1 34.8 1.0
OG A:SER105 3.5 28.2 1.0
O A:HOH591 3.5 28.0 1.0
CA A:GLU104 3.7 31.1 1.0
N A:SER105 3.7 26.5 1.0
C A:GLU104 3.8 28.8 1.0
N A:GLU104 3.8 30.6 1.0
C A:THR103 3.9 31.5 1.0
O A:THR103 4.1 28.2 1.0
ND1 A:HIS45 4.1 24.3 1.0
CB A:HIS45 4.1 23.9 1.0
CB A:SER105 4.2 27.6 1.0
CE2 A:PHE109 4.2 27.4 1.0
CG2 A:ILE102 4.4 19.7 1.0
O A:ILE102 4.5 22.1 1.0
O A:GLU104 4.5 26.3 1.0
CG A:HIS45 4.6 21.1 1.0
CA A:SER105 4.6 28.7 1.0
CA A:THR103 4.7 28.4 1.0
CD2 A:PHE109 4.8 23.3 1.0
C A:ILE102 4.8 24.3 1.0
O A:HOH613 4.8 36.1 1.0
N A:THR103 4.8 25.5 1.0
CB A:ALA43 5.0 21.8 1.0

Iodine binding site 2 out of 3 in 2ohn

Go back to Iodine Binding Sites List in 2ohn
Iodine binding site 2 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I402

b:59.4
occ:0.25
O A:ARG96 3.6 32.1 1.0
OE1 A:GLU134 4.1 40.6 1.0
NE2 A:GLN143 4.1 30.4 1.0
O A:HOH496 4.2 34.5 1.0
OG A:SER139 4.4 26.8 1.0
C A:ARG96 4.4 33.9 1.0
ND2 A:ASN98 4.5 31.7 1.0
O A:HOH439 4.5 35.2 1.0
CG A:ARG96 4.6 37.9 1.0
O A:HOH574 4.7 42.2 1.0
CG2 A:THR82 4.7 24.9 1.0
CA A:ALA97 4.8 31.7 1.0
N A:ASN98 4.8 28.8 1.0
O A:HOH597 4.8 26.8 1.0
OD1 A:ASN98 4.9 35.0 1.0
CG A:ASN98 4.9 38.0 1.0
N A:ALA97 4.9 32.0 1.0
C A:ALA97 4.9 28.8 1.0
CD A:GLU134 5.0 40.9 1.0

Iodine binding site 3 out of 3 in 2ohn

Go back to Iodine Binding Sites List in 2ohn
Iodine binding site 3 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I403

b:33.8
occ:0.25
N A:LYS107 3.5 27.1 1.0
O A:HOH614 3.6 40.2 1.0
O A:HOH593 3.7 26.6 1.0
CE1 A:HIS45 3.8 23.2 1.0
CA A:ASP106 4.3 28.9 1.0
CA A:LYS107 4.3 27.3 1.0
C A:ASP106 4.4 29.5 1.0
NE2 A:HIS45 4.4 27.5 1.0
O A:SER105 4.6 32.6 1.0
CE2 A:PHE47 4.6 40.5 1.0
ND1 A:HIS45 5.0 24.3 1.0
CG A:LYS107 5.0 33.3 1.0
OD1 A:ASP106 5.0 27.6 0.5
N A:ASP106 5.0 30.9 1.0

Reference:

C.W.Murray, O.Callaghan, G.Chessari, A.Cleasby, M.Congreve, M.Frederickson, M.J.Hartshorn, R.Mcmenamin, S.Patel, N.Wallis. Application of Fragment Screening By X-Ray Crystallography to Beta-Secretase. J.Med.Chem. V. 50 1116 2007.
ISSN: ISSN 0022-2623
PubMed: 17315856
DOI: 10.1021/JM0611962
Page generated: Sun Dec 13 19:24:45 2020

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