Iodine in PDB 2ohk: X-Ray Crystal Structure of Beta Secretase Complexed with 1-Amino- Isoquinoline

All present enzymatic activity of X-Ray Crystal Structure of Beta Secretase Complexed with 1-Amino- Isoquinoline:
3.4.23.46;

The structure of X-Ray Crystal Structure of Beta Secretase Complexed with 1-Amino- Isoquinoline, PDB code: 2ohk was solved by S.Patel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.20 / 2.20
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.895, 102.895, 168.312, 90.00, 90.00, 120.00
R / Rfree (%)	22.1 / 27.9

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

Iodine binding site 1 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with 1-Amino- Isoquinoline


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 1-Amino- Isoquinoline within 5.0Å range: probe atom residue distance (Å) B Occ A:I386 b:19.7 occ:0.50 O A:HOH403 3.2 29.6 1.0 O A:HOH435 3.3 27.1 1.0 OG A:SER105 3.7 24.6 1.0 N A:SER105 3.8 18.7 1.0 CA A:GLU104 3.8 22.2 1.0 ND1 A:HIS45 3.9 24.4 1.0 C A:GLU104 3.9 20.4 1.0 N A:GLU104 3.9 24.0 1.0 C A:THR103 4.0 23.8 1.0 O A:THR103 4.1 22.4 1.0 CB A:HIS45 4.2 22.7 1.0 CB A:SER105 4.2 23.6 1.0 CE2 A:PHE109 4.3 25.4 1.0 CG2 A:ILE102 4.4 17.3 1.0 CG A:HIS45 4.5 22.3 1.0 O A:ILE102 4.5 17.3 1.0 CA A:SER105 4.6 25.6 1.0 O A:GLU104 4.6 19.4 1.0 CA A:THR103 4.7 22.9 1.0 CD2 A:PHE109 4.8 21.4 1.0 C A:ILE102 4.9 21.5 1.0 N A:THR103 4.9 21.7 1.0 CE1 A:HIS45 5.0 21.8 1.0

Iodine binding site 2 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with 1-Amino- Isoquinoline


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 1-Amino- Isoquinoline within 5.0Å range: probe atom residue distance (Å) B Occ A:I387 b:45.8 occ:0.50 N A:LYS107 3.7 25.6 1.0 O A:HOH396 3.7 20.2 1.0 CE1 A:HIS45 3.9 21.8 1.0 O A:HOH607 3.9 31.7 0.5 NE2 A:HIS45 4.3 26.1 1.0 CA A:ASP106 4.4 27.1 1.0 CA A:LYS107 4.5 25.9 1.0 C A:ASP106 4.5 26.3 1.0 CE2 A:PHE47 4.6 39.6 1.0 O A:SER105 4.6 30.1 1.0 OD1 A:ASP106 5.0 21.5 0.5

Iodine binding site 3 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with 1-Amino- Isoquinoline


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 1-Amino- Isoquinoline within 5.0Å range: probe atom residue distance (Å) B Occ A:I388 b:41.1 occ:0.25 O A:HOH504 2.2 28.4 1.0 NH2 A:ARG349 3.2 47.5 1.0 NE A:ARG349 3.4 42.7 1.0 O A:HOH494 3.6 31.2 1.0 O A:HOH410 3.7 22.6 1.0 CZ A:ARG349 3.8 47.5 1.0 NH2 A:ARG351 3.8 20.7 1.0 OD2 A:ASP346 4.3 21.2 1.0 CD A:ARG349 4.5 37.8 1.0

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