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Iodine in PDB 2of0: X-Ray Crystal Structure of Beta Secretase Complexed with Compound 5

Enzymatic activity of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 5

All present enzymatic activity of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 5:
3.4.23.46;

Protein crystallography data

The structure of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 5, PDB code: 2of0 was solved by S.Patel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.19 / 2.25
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.412, 102.412, 169.237, 90.00, 90.00, 120.00
R / Rfree (%) 22 / 28

Iodine Binding Sites:

The binding sites of Iodine atom in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 5 (pdb code 2of0). 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 Compound 5, PDB code: 2of0:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in 2of0

Go back to Iodine Binding Sites List in 2of0
Iodine binding site 1 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 5


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 Compound 5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I386

b:29.6
occ:0.60
O A:HOH503 3.2 30.6 1.0
O A:HOH422 3.4 28.9 1.0
OG A:SER105 3.5 29.6 1.0
CA A:GLU104 3.7 34.5 1.0
N A:GLU104 3.9 38.1 1.0
N A:SER105 3.9 27.0 1.0
C A:THR103 3.9 35.5 1.0
O A:THR103 3.9 38.0 1.0
C A:GLU104 4.0 29.5 1.0
CB A:HIS45 4.1 27.2 1.0
ND1 A:HIS45 4.2 23.4 1.0
CB A:SER105 4.2 31.6 1.0
CE2 A:PHE109 4.3 31.3 1.0
CG2 A:ILE102 4.4 17.6 1.0
O A:ILE102 4.4 21.8 1.0
CG A:HIS45 4.6 25.6 1.0
CA A:SER105 4.7 28.6 1.0
CA A:THR103 4.7 33.3 1.0
O A:GLU104 4.7 29.2 1.0
C A:ILE102 4.8 26.8 1.0
CD2 A:PHE109 4.8 30.6 1.0
N A:THR103 4.9 28.3 1.0

Iodine binding site 2 out of 3 in 2of0

Go back to Iodine Binding Sites List in 2of0
Iodine binding site 2 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 5


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 Compound 5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I387

b:53.4
occ:0.50
O A:HOH398 3.5 20.5 1.0
N A:LYS107 3.6 31.4 1.0
CE1 A:HIS45 3.8 23.1 1.0
CA A:ASP106 4.4 31.8 1.0
NE2 A:HIS45 4.4 31.7 1.0
CA A:LYS107 4.4 31.4 1.0
CE2 A:PHE47 4.4 46.5 1.0
C A:ASP106 4.5 32.6 1.0
OD1 A:ASP106 4.6 37.0 0.5
O A:SER105 4.6 32.8 1.0
ND1 A:HIS45 4.9 23.4 1.0
CZ A:PHE47 4.9 48.5 1.0

Iodine binding site 3 out of 3 in 2of0

Go back to Iodine Binding Sites List in 2of0
Iodine binding site 3 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 5


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 Compound 5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I388

b:47.7
occ:0.25
O A:HOH550 2.3 32.3 1.0
NE A:ARG349 3.7 42.2 1.0
O A:HOH514 3.8 30.7 1.0
NH2 A:ARG349 3.8 59.1 1.0
NH2 A:ARG351 4.1 22.3 1.0
O A:HOH467 4.3 46.5 1.0
CZ A:ARG349 4.3 53.0 1.0
OD2 A:ASP346 4.5 25.7 1.0
CD A:ARG349 4.8 38.8 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 19:24:41 2020

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