Iodine in PDB 5n15: First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form

The structure of First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form, PDB code: 5n15 was solved by F.Mietton, E.Ferri, M.Champleboux, N.Zala, D.Maubon, Y.Zhou, M.Harbut, D.Spittler, C.Garnaud, M.Courcon, M.Chauvel, C.D'enfert, B.A.Kashemirov, M.Hull, M.Cornet, C.E.Mckenna, J.Govin, C.Petosa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.89 / 2.37
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.626, 67.568, 188.542, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 24.6

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 23;

Binding sites:

The binding sites of Iodine atom in the First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form (pdb code 5n15). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 23 binding sites of Iodine where determined in the First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form, PDB code: 5n15:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 23 in the First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:37.8 occ:1.00 CA A:VAL245 3.7 37.4 1.0 N A:PHE247 3.8 36.8 1.0 C A:VAL245 3.9 39.9 1.0 CD A:PRO246 4.0 39.4 1.0 N A:PRO246 4.0 39.2 1.0 CB A:VAL245 4.0 36.5 1.0 CZ A:PHE290 4.1 31.9 1.0 CB A:PHE247 4.2 35.9 1.0 CG1 A:VAL245 4.3 38.7 1.0 CA A:PHE247 4.3 35.0 1.0 C A:PHE247 4.3 35.6 1.0 CE1 A:PHE290 4.4 31.2 1.0 N A:TYR248 4.4 33.3 1.0 CD2 A:PHE247 4.4 39.2 1.0 O A:VAL245 4.5 43.6 1.0 CE2 A:TYR251 4.6 40.8 1.0 O A:PHE247 4.8 37.5 1.0 CG A:PHE247 4.8 38.1 1.0 C A:PRO246 4.8 39.0 1.0 O A:ASN244 4.8 41.8 1.0 CA A:PRO246 5.0 38.9 1.0

Iodine binding site 2 out of 23 in the First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:91.0 occ:1.00 I A:IOD405 3.9 96.2 1.0 CG A:PRO233 4.1 29.5 1.0 CB A:PRO233 4.2 28.7 1.0 CD1 A:ILE297 4.5 36.5 1.0 CD2 A:LEU243 4.7 42.8 1.0 CA A:PRO233 5.0 28.9 1.0

Iodine binding site 3 out of 23 in the First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:0.7 occ:1.00 N A:GLN198 3.4 42.3 1.0 CB A:GLN198 3.8 43.6 1.0 CG A:GLN198 4.0 46.9 1.0 CA A:PRO197 4.1 41.9 1.0 CD B:PRO237 4.2 33.0 1.0 CA A:GLN198 4.2 41.2 1.0 C A:PRO197 4.3 41.4 1.0 CB B:HIS236 4.4 31.6 1.0 CD A:GLN198 4.5 44.7 1.0 ND1 B:HIS236 4.7 39.2 1.0 CE A:LYS195 4.7 53.1 1.0 O A:PRO196 4.7 43.1 1.0 CG B:HIS236 4.7 35.3 1.0 CG B:PRO237 4.8 32.0 1.0 OE1 A:GLN198 4.9 50.0 1.0 CB A:PRO197 4.9 40.4 1.0

Iodine binding site 4 out of 23 in the First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:I404 b:0.4 occ:1.00 O A:HOH536 3.3 47.4 1.0 O A:HOH523 3.3 44.1 1.0 ND2 A:ASN291 3.7 29.3 1.0 CD1 A:ILE297 3.7 36.5 1.0 CG2 A:VAL238 4.1 39.1 1.0 OD1 A:ASN291 4.4 32.2 1.0 CG A:ASN291 4.5 34.2 1.0 SG A:CYS287 4.5 32.1 1.0 CG1 A:ILE297 4.6 36.4 1.0 CE1 A:TYR248 4.8 31.1 1.0 CD1 A:LEU243 4.9 42.9 1.0 OH A:TYR248 4.9 31.2 1.0 CB A:CYS287 5.0 29.3 1.0

Iodine binding site 5 out of 23 in the First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:I405 b:96.2 occ:1.00 NH1 A:ARG229 3.6 57.2 1.0 NH2 A:ARG229 3.7 58.0 1.0 I A:IOD402 3.9 91.0 1.0 CG A:PRO233 3.9 29.5 1.0 CG1 A:VAL232 4.1 32.2 1.0 CZ A:ARG229 4.1 59.0 1.0 CD A:PRO233 4.2 34.5 1.0 CB A:VAL232 4.4 33.8 1.0 CE A:MET300 4.5 30.4 1.0 N A:PRO233 4.9 32.9 1.0

Iodine binding site 6 out of 23 in the First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:I406 b:0.8 occ:1.00 ND2 A:ASN220 3.4 40.5 1.0 CA A:PHE217 4.0 49.0 1.0 CD2 A:PHE217 4.2 57.2 1.0 CG A:LYS216 4.2 62.6 1.0 O A:LYS216 4.3 52.4 1.0 N A:PHE217 4.3 45.3 1.0 CB A:PHE217 4.4 50.5 1.0 C A:LYS216 4.5 50.0 1.0 CD A:LYS216 4.5 68.3 1.0 CE A:LYS216 4.5 74.1 1.0 CG A:ASN220 4.5 44.6 1.0 CB A:ASN220 4.7 38.9 1.0 CG A:PHE217 4.8 55.1 1.0 CB A:LYS216 5.0 57.4 1.0

Iodine binding site 7 out of 23 in the First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:I407 b:0.1 occ:1.00 O A:HOH534 3.4 38.3 1.0 ND2 A:ASN266 3.4 42.6 1.0 O B:HOH520 3.8 62.9 1.0 CA A:ARG263 3.8 33.8 1.0 CB A:ARG263 4.0 36.8 1.0 CG B:MET202 4.0 55.1 1.0 CB A:ASN266 4.3 42.9 1.0 CG A:ASN266 4.3 45.3 1.0 CD1 B:LEU267 4.3 34.1 1.0 SD B:MET202 4.4 49.3 1.0 CG A:ARG263 4.4 40.6 1.0 N A:ARG263 4.4 33.1 1.0 O A:GLU262 4.9 37.8 1.0 C A:GLU262 4.9 38.0 1.0 C A:ARG263 5.0 36.4 1.0

Iodine binding site 8 out of 23 in the First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:I408 b:0.8 occ:1.00 CG A:GLU309 3.7 46.6 1.0 CG1 A:VAL277 4.0 33.5 1.0 O A:HOH501 4.1 49.8 1.0 CG2 A:VAL277 4.2 35.8 1.0 CB A:GLU309 4.3 44.7 1.0 CA A:GLU309 4.4 47.9 1.0 CB A:MET312 4.4 40.5 1.0 CD A:GLU309 4.7 51.2 1.0 CE2 A:PHE308 4.7 38.5 1.0 CB A:VAL277 4.8 36.4 1.0 CG A:MET312 4.8 42.9 1.0 OE2 A:GLU309 4.9 51.3 1.0 CD2 A:PHE308 4.9 40.5 1.0

Iodine binding site 9 out of 23 in the First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:I409 b:0.2 occ:1.00 CA A:PRO200 3.8 33.1 1.0 CB A:PRO200 3.8 32.6 1.0 OE2 A:GLU199 3.9 39.9 1.0 N A:ASP201 4.0 40.7 1.0 CG A:GLU199 4.1 39.7 1.0 CD A:GLU199 4.3 44.8 1.0 NZ A:LYS264 4.3 31.1 1.0 CE A:LYS264 4.4 34.4 1.0 C A:PRO200 4.4 42.3 1.0 CB A:GLU199 4.4 36.1 1.0 N A:PRO200 4.9 32.4 1.0 CA A:GLU199 5.0 35.2 1.0

Iodine binding site 10 out of 23 in the First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of First Bromodomain (BD1) From Candida Albicans BDF1 in the Unbound Form within 5.0Å range: probe atom residue distance (Å) B Occ B:I401 b:47.6 occ:1.00 N B:PHE247 3.7 48.5 1.0 CA B:VAL245 3.8 50.9 1.0 C B:VAL245 3.9 52.2 1.0 CB B:PHE247 3.9 54.0 1.0 CZ B:PHE290 4.1 26.9 1.0 N B:PRO246 4.1 48.4 1.0 CB B:VAL245 4.1 48.0 1.0 CA B:PHE247 4.1 50.6 1.0 CE1 B:PHE290 4.2 29.1 1.0 C B:PHE247 4.2 50.7 1.0 CD B:PRO246 4.3 48.2 1.0 O B:VAL245 4.3 53.4 1.0 N B:TYR248 4.4 43.0 1.0 CG1 B:VAL245 4.4 44.8 1.0 O B:PHE247 4.7 57.2 1.0 CD2 B:PHE247 4.7 56.2 1.0 CE2 B:TYR251 4.7 40.9 1.0 C B:PRO246 4.8 45.1 1.0 CG B:PHE247 4.8 57.1 1.0

F.Mietton, E.Ferri, M.Champleboux, N.Zala, D.Maubon, Y.Zhou, M.Harbut, D.Spittler, C.Garnaud, M.Courcon, M.Chauvel, C.D'enfert, B.A.Kashemirov, M.Hull, M.Cornet, C.E.Mckenna, J.Govin, C.Petosa. Selective Bet Bromodomain Inhibition As An Antifungal Therapeutic Strategy. Nat Commun V. 8 15482 2017.
ISSN: ESSN 2041-1723
PubMed: 28516956
DOI: 10.1038/NCOMMS15482