Bromine in PDB 3p3s: Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One

The structure of Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One, PDB code: 3p3s was solved by S.Connelly, I.A.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.60
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	44.110, 84.195, 64.888, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 23.2

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Bromine atom in the Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One (pdb code 3p3s). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 12 binding sites of Bromine where determined in the Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One, PDB code: 3p3s:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 12 in the Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:30.8 occ:0.25 BRAE A:3M2128 0.0 30.8 0.2 BRAF A:3M2128 0.2 35.0 0.2 CAN A:3M2128 1.7 25.0 0.2 CAM A:3M2128 1.9 22.9 0.2 CAI A:3M2128 2.5 25.7 0.2 CAK A:3M2128 2.8 25.7 0.2 CAK A:3M2128 2.8 25.7 0.2 CAH A:3M2128 3.0 25.1 0.2 OAD A:3M2128 3.0 28.5 0.2 OAD A:3M2128 3.1 28.5 0.2 O A:HOH157 3.7 38.0 1.0 NZ A:LYS15 3.8 27.7 1.0 CAL A:3M2128 3.9 25.6 0.2 CD1 A:LEU17 4.0 21.1 1.0 CAM A:3M2128 4.0 22.9 0.2 CAN A:3M2128 4.1 25.0 0.2 CE A:LYS15 4.2 26.0 1.0 CAL A:3M2128 4.3 25.6 0.2 CAH A:3M2128 4.4 25.1 0.2 CAI A:3M2128 4.7 25.7 0.2 CAG A:3M2128 4.8 27.8 0.2 CAA A:3M2128 4.8 33.4 0.2

Bromine binding site 2 out of 12 in the Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:30.8 occ:0.25 BRAE A:3M2128 0.0 30.8 0.2 BRAF A:3M2128 0.2 35.0 0.2 CAN A:3M2128 1.7 25.0 0.2 CAM A:3M2128 1.9 22.9 0.2 CAI A:3M2128 2.5 25.7 0.2 CAK A:3M2128 2.8 25.7 0.2 CAK A:3M2128 2.8 25.7 0.2 CAH A:3M2128 3.0 25.1 0.2 OAD A:3M2128 3.0 28.5 0.2 OAD A:3M2128 3.1 28.5 0.2 CAL A:3M2128 3.9 25.6 0.2 CG2 A:THR106 4.0 20.6 1.0 CAM A:3M2128 4.0 22.9 0.2 CB A:ALA108 4.0 17.8 1.0 CAN A:3M2128 4.1 25.0 0.2 CAL A:3M2128 4.3 25.6 0.2 CG2 A:VAL121 4.3 20.9 1.0 CD A:LYS15 4.3 22.8 1.0 CAH A:3M2128 4.4 25.1 0.2 O A:HOH159 4.6 35.5 1.0 CAI A:3M2128 4.7 25.7 0.2 CAG A:3M2128 4.8 27.8 0.2 CAA A:3M2128 4.8 33.4 0.2 CB A:THR106 4.9 19.0 1.0

Bromine binding site 3 out of 12 in the Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:35.0 occ:0.25 BRAF A:3M2128 0.0 35.0 0.2 BRAE A:3M2128 0.2 30.8 0.2 CAN A:3M2128 1.9 25.0 0.2 CAM A:3M2128 2.0 22.9 0.2 CAI A:3M2128 2.7 25.7 0.2 CAK A:3M2128 2.8 25.7 0.2 CAK A:3M2128 2.9 25.7 0.2 OAD A:3M2128 2.9 28.5 0.2 OAD A:3M2128 3.1 28.5 0.2 CAH A:3M2128 3.1 25.1 0.2 CG2 A:THR106 3.9 20.6 1.0 CAL A:3M2128 4.0 25.6 0.2 CAM A:3M2128 4.1 22.9 0.2 CAN A:3M2128 4.2 25.0 0.2 CB A:ALA108 4.2 17.8 1.0 CG2 A:VAL121 4.2 20.9 1.0 CD A:LYS15 4.3 22.8 1.0 CAL A:3M2128 4.4 25.6 0.2 O A:HOH159 4.4 35.5 1.0 CAH A:3M2128 4.6 25.1 0.2 CAI A:3M2128 4.8 25.7 0.2 CB A:THR106 4.8 19.0 1.0 CAG A:3M2128 4.9 27.8 0.2 CAA A:3M2128 5.0 33.4 0.2

Bromine binding site 4 out of 12 in the Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:35.0 occ:0.25 BRAF A:3M2128 0.0 35.0 0.2 BRAE A:3M2128 0.2 30.8 0.2 CAN A:3M2128 1.9 25.0 0.2 CAM A:3M2128 2.0 22.9 0.2 CAI A:3M2128 2.7 25.7 0.2 CAK A:3M2128 2.8 25.7 0.2 CAK A:3M2128 2.9 25.7 0.2 OAD A:3M2128 2.9 28.5 0.2 OAD A:3M2128 3.1 28.5 0.2 CAH A:3M2128 3.1 25.1 0.2 O A:HOH157 3.6 38.0 1.0 NZ A:LYS15 3.7 27.7 1.0 CAL A:3M2128 4.0 25.6 0.2 CD1 A:LEU17 4.1 21.1 1.0 CE A:LYS15 4.1 26.0 1.0 CAM A:3M2128 4.1 22.9 0.2 CAN A:3M2128 4.2 25.0 0.2 CAL A:3M2128 4.4 25.6 0.2 CAH A:3M2128 4.6 25.1 0.2 CAI A:3M2128 4.8 25.7 0.2 CAG A:3M2128 4.9 27.8 0.2 CAA A:3M2128 5.0 33.4 0.2

Bromine binding site 5 out of 12 in the Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Br129 b:28.2 occ:1.00 BRAE A:3M2129 0.0 28.2 1.0 CAM A:3M2129 1.9 22.8 1.0 CAK A:3M2129 2.8 23.8 1.0 CAH A:3M2129 2.8 21.8 1.0 OAD A:3M2129 3.1 25.7 1.0 O A:PHE64 3.3 20.9 1.0 O A:HOH165 3.6 30.3 1.0 CB A:ASN98 3.7 21.6 1.0 CA A:VAL65 3.7 20.5 1.0 CG A:ASN98 3.8 19.9 1.0 ND2 A:ASN98 3.9 20.1 1.0 N A:GLU66 4.0 21.0 1.0 C A:VAL65 4.0 21.0 1.0 CAN A:3M2129 4.1 23.8 1.0 CB A:PRO102 4.1 24.2 1.0 CAL A:3M2129 4.2 23.1 1.0 CA A:PRO102 4.2 22.9 1.0 C A:PHE64 4.2 20.6 1.0 OD1 A:ASN98 4.3 22.4 1.0 N A:VAL65 4.5 20.2 1.0 N A:PRO102 4.5 22.5 1.0 CAI A:3M2129 4.6 21.8 1.0 CD A:PRO102 4.7 23.6 1.0 CB A:VAL65 4.8 19.9 1.0 O A:VAL65 4.8 20.9 1.0 CG A:PRO102 4.8 24.4 1.0 CA A:GLU66 5.0 21.1 0.4

Bromine binding site 6 out of 12 in the Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Br129 b:29.3 occ:1.00 BRAF A:3M2129 0.0 29.3 1.0 CAN A:3M2129 1.9 23.8 1.0 CAK A:3M2129 2.8 23.8 1.0 CAI A:3M2129 2.9 21.8 1.0 OAD A:3M2129 3.0 25.7 1.0 O A:HOH168 3.8 38.1 1.0 CAM A:3M2129 4.1 22.8 1.0 CAL A:3M2129 4.2 23.1 1.0 CAH A:3M2129 4.6 21.8 1.0 CD A:PRO102 4.7 23.6 1.0 CAA A:3M2129 4.9 22.9 1.0 CG A:PRO102 5.0 24.4 1.0

Bromine binding site 7 out of 12 in the Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:36.0 occ:0.25 BRAE B:3M2128 0.0 36.0 0.2 BRAF B:3M2128 0.2 30.9 0.2 CAM B:3M2128 1.9 25.5 0.2 CAN B:3M2128 2.0 23.4 0.2 CAH B:3M2128 2.7 24.9 0.2 CAK B:3M2128 2.8 25.4 0.2 CAK B:3M2128 2.8 25.4 0.2 OAD B:3M2128 3.0 26.2 0.2 CAI B:3M2128 3.1 23.7 0.2 OAD B:3M2128 3.1 26.2 0.2 NZ B:LYS15 3.6 29.5 1.0 CD1 B:LEU17 4.0 21.5 1.0 CAL B:3M2128 4.0 24.6 0.2 CE B:LYS15 4.1 27.8 1.0 CAN B:3M2128 4.1 23.4 0.2 CAM B:3M2128 4.1 25.5 0.2 CAL B:3M2128 4.4 24.6 0.2 CAI B:3M2128 4.6 23.7 0.2 CAH B:3M2128 4.7 24.9 0.2 CAG B:3M2128 5.0 25.6 0.2 CAA B:3M2128 5.0 33.1 0.2

Bromine binding site 8 out of 12 in the Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:36.0 occ:0.25 BRAE B:3M2128 0.0 36.0 0.2 BRAF B:3M2128 0.2 30.9 0.2 CAM B:3M2128 1.9 25.5 0.2 CAN B:3M2128 2.0 23.4 0.2 CAH B:3M2128 2.7 24.9 0.2 CAK B:3M2128 2.8 25.4 0.2 CAK B:3M2128 2.8 25.4 0.2 OAD B:3M2128 3.0 26.2 0.2 CAI B:3M2128 3.1 23.7 0.2 OAD B:3M2128 3.1 26.2 0.2 O B:HOH155 3.6 41.4 1.0 CG2 B:THR106 3.9 22.1 1.0 CAL B:3M2128 4.0 24.6 0.2 CAN B:3M2128 4.1 23.4 0.2 CB B:ALA108 4.1 17.8 1.0 CAM B:3M2128 4.1 25.5 0.2 CG2 B:VAL121 4.2 21.2 1.0 CD B:LYS15 4.3 23.4 1.0 O B:HOH149 4.3 37.9 1.0 CAL B:3M2128 4.4 24.6 0.2 CAI B:3M2128 4.6 23.7 0.2 CAH B:3M2128 4.7 24.9 0.2 CB B:THR106 4.8 19.3 1.0 CAG B:3M2128 5.0 25.6 0.2 NZ B:LYS15 5.0 29.5 1.0 CAA B:3M2128 5.0 33.1 0.2

Bromine binding site 9 out of 12 in the Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:30.9 occ:0.25 BRAF B:3M2128 0.0 30.9 0.2 BRAE B:3M2128 0.2 36.0 0.2 CAM B:3M2128 1.7 25.5 0.2 CAN B:3M2128 1.9 23.4 0.2 CAH B:3M2128 2.6 24.9 0.2 CAK B:3M2128 2.8 25.4 0.2 CAK B:3M2128 2.8 25.4 0.2 CAI B:3M2128 2.9 23.7 0.2 OAD B:3M2128 3.0 26.2 0.2 OAD B:3M2128 3.1 26.2 0.2 O B:HOH155 3.8 41.4 1.0 CAL B:3M2128 3.9 24.6 0.2 CG2 B:THR106 3.9 22.1 1.0 CB B:ALA108 4.0 17.8 1.0 CAN B:3M2128 4.0 23.4 0.2 CAM B:3M2128 4.1 25.5 0.2 CG2 B:VAL121 4.2 21.2 1.0 CAL B:3M2128 4.2 24.6 0.2 CD B:LYS15 4.2 23.4 1.0 CAI B:3M2128 4.4 23.7 0.2 O B:HOH149 4.4 37.9 1.0 CAH B:3M2128 4.6 24.9 0.2 CAG B:3M2128 4.8 25.6 0.2 CAA B:3M2128 4.8 33.1 0.2 CB B:THR106 4.9 19.3 1.0

Bromine binding site 10 out of 12 in the Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Human Transthyretin (Ttr) Complexed with (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:30.9 occ:0.25 BRAF B:3M2128 0.0 30.9 0.2 BRAE B:3M2128 0.2 36.0 0.2 CAM B:3M2128 1.7 25.5 0.2 CAN B:3M2128 1.9 23.4 0.2 CAH B:3M2128 2.6 24.9 0.2 CAK B:3M2128 2.8 25.4 0.2 CAK B:3M2128 2.8 25.4 0.2 CAI B:3M2128 2.9 23.7 0.2 OAD B:3M2128 3.0 26.2 0.2 OAD B:3M2128 3.1 26.2 0.2 NZ B:LYS15 3.8 29.5 1.0 CAL B:3M2128 3.9 24.6 0.2 CD1 B:LEU17 3.9 21.5 1.0 CAN B:3M2128 4.0 23.4 0.2 CAM B:3M2128 4.1 25.5 0.2 CE B:LYS15 4.2 27.8 1.0 CAL B:3M2128 4.2 24.6 0.2 CAI B:3M2128 4.4 23.7 0.2 CAH B:3M2128 4.6 24.9 0.2 CAG B:3M2128 4.8 25.6 0.2 CAA B:3M2128 4.8 33.1 0.2

M.M.Alhamadsheh, S.Connelly, A.Cho, N.Reixach, E.T.Powers, D.W.Pan, I.A.Wilson, J.W.Kelly, I.A.Graef. Potent Kinetic Stabilizers That Prevent Transthyretin-Mediated Cardiomyocyte Proteotoxicity. Sci Transl Med V. 3 7RA81 2011.
ISSN: ISSN 1946-6234
PubMed: 21865539
DOI: 10.1126/SCITRANSLMED.3002473