Iodine in PDB 4oa5: X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing

The structure of X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing, PDB code: 4oa5 was solved by Seattle Structural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.83 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	192.360, 72.270, 130.840, 90.00, 124.94, 90.00
R / Rfree (%)	19.5 / 23.1

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 50; Page 6, Binding sites: 51 - 60; Page 7, Binding sites: 61 - 70; Page 8, Binding sites: 71 - 80; Page 9, Binding sites: 81 - 90; Page 10, Binding sites: 91 - 100; Page 11, Binding sites: 101 - 110; Page 12, Binding sites: 111 - 114;

Binding sites:

The binding sites of Iodine atom in the X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing (pdb code 4oa5). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 114 binding sites of Iodine where determined in the X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing, PDB code: 4oa5:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 114 in the X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing


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 An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing within 5.0Å range: probe atom residue distance (Å) B Occ A:I302 b:30.0 occ:1.00 N A:SER180 3.8 22.7 1.0 CE2 A:PHE167 3.9 22.4 1.0 CD1 A:LEU166 4.0 16.1 1.0 CB A:ALA183 4.1 14.9 1.0 CB A:SER180 4.2 21.6 1.0 CB A:VAL179 4.3 28.7 1.0 CA A:VAL179 4.4 30.7 1.0 CD2 A:PHE167 4.4 22.4 1.0 CG1 A:VAL179 4.6 28.6 1.0 CG A:LYS139 4.6 18.1 1.0 CA A:SER180 4.7 21.8 1.0 C A:VAL179 4.7 29.2 1.0 CG A:LEU166 4.7 16.3 1.0 CZ A:PHE167 4.9 23.1 1.0 I A:IOD310 4.9 55.9 0.3

Iodine binding site 2 out of 114 in the X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing


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 An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing within 5.0Å range: probe atom residue distance (Å) B Occ A:I303 b:39.4 occ:0.98 O A:HOH484 3.2 16.3 1.0 O A:HOH470 3.5 26.7 1.0 C8 A:SAH301 3.8 15.1 1.0 N A:ASN138 3.9 16.3 1.0 C5' A:SAH301 4.1 14.8 1.0 C A:ALA137 4.3 15.3 0.5 CA A:ASN138 4.4 16.7 0.5 C2' A:SAH301 4.5 16.2 1.0 NZ A:LYS139 4.5 21.1 1.0 O4' A:SAH301 4.6 15.1 1.0 CA A:ASN138 4.6 16.7 0.5 CA A:ALA137 4.7 15.6 0.5 O A:ALA137 4.7 14.8 0.5 N7 A:SAH301 4.7 14.9 1.0 C4' A:SAH301 4.7 15.2 1.0 N9 A:SAH301 4.7 15.3 1.0 O A:HOH482 4.7 33.0 1.0 CA A:ALA137 4.7 15.5 0.5 CB A:ASN138 4.7 18.1 0.5 C A:ALA137 4.8 15.1 0.5 C3' A:SAH301 4.8 16.2 1.0 C1' A:SAH301 4.8 15.6 1.0

Iodine binding site 3 out of 114 in the X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing


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 An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing within 5.0Å range: probe atom residue distance (Å) B Occ A:I304 b:34.6 occ:0.41 SD A:MET47 2.7 12.6 0.5 CE A:MET47 3.3 12.1 0.5 O A:HOH454 3.5 15.0 1.0 O F:HOH433 3.6 17.3 1.0 CG2 A:THR207 3.7 14.2 1.0 CB A:MET47 3.8 10.5 0.5 CG A:MET47 3.8 10.9 0.5 CG2 F:THR203 4.1 16.9 1.0 CD F:PRO206 4.2 15.5 1.0 CG1 A:VAL43 4.3 17.5 1.0 O A:HOH472 4.4 21.8 1.0 CA A:GLU44 4.4 11.8 1.0 CG A:GLU44 4.4 13.4 1.0 O A:VAL43 4.5 13.0 1.0 CG2 A:ILE205 4.6 13.3 0.4 CG2 A:ILE205 4.6 13.3 0.6 CG F:PRO206 4.8 16.5 1.0 N A:GLU44 4.8 13.1 1.0 C A:VAL43 4.8 13.8 1.0 CB A:GLU44 5.0 11.9 1.0 O A:HOH402 5.0 11.8 1.0

Iodine binding site 4 out of 114 in the X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing within 5.0Å range: probe atom residue distance (Å) B Occ A:I305 b:30.3 occ:0.37 O F:HOH526 3.2 27.2 1.0 O A:HIS76 3.6 19.6 1.0 CD A:GLN49 3.8 15.8 1.0 OE1 A:GLN49 3.9 15.9 1.0 CA A:ALA77 3.9 17.9 1.0 NH1 A:ARG53 3.9 41.0 1.0 NE2 A:GLN49 4.0 17.3 1.0 C A:HIS76 4.0 18.3 1.0 CB A:ALA77 4.1 17.0 1.0 O A:HOH486 4.1 20.0 1.0 N A:ALA77 4.1 17.4 1.0 NE A:ARG53 4.3 33.2 1.0 CB A:GLN49 4.3 13.2 1.0 CG A:GLN49 4.4 14.1 1.0 CD2 F:LEU201 4.4 15.2 1.0 CZ A:ARG53 4.5 37.9 1.0 CD1 F:LEU201 4.6 15.0 1.0 O A:HOH487 4.7 28.1 1.0 CB A:HIS76 4.7 19.2 1.0 O A:HOH429 4.8 16.9 1.0 O A:HOH455 4.8 8.7 1.0

Iodine binding site 5 out of 114 in the X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing within 5.0Å range: probe atom residue distance (Å) B Occ A:I306 b:39.0 occ:0.79 N A:GLY23 3.6 28.0 1.0 CA A:GLY23 3.8 26.8 1.0 CE1 A:HIS76 4.2 22.6 1.0 NE2 A:HIS76 4.3 23.1 1.0 CB A:THR21 4.4 26.1 1.0 O A:HOH489 4.5 38.9 1.0 SG A:CYS104 4.6 24.3 0.9 N A:GLU22 4.6 29.2 1.0 OG1 A:THR21 4.7 25.2 1.0 O A:HOH511 4.7 20.0 1.0 CB A:CYS104 4.7 23.6 1.0 CA A:CYS104 4.8 24.7 1.0 C A:GLU22 4.8 28.8 1.0 O A:CYS104 4.9 24.6 1.0 C A:GLY23 4.9 24.6 1.0

Iodine binding site 6 out of 114 in the X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing within 5.0Å range: probe atom residue distance (Å) B Occ A:I307 b:51.6 occ:0.69 CD A:ARG36 3.8 36.9 1.0 O A:HOH457 4.0 21.9 1.0 CA A:MET37 4.1 21.9 1.0 O A:ARG36 4.1 22.3 1.0 O A:HOH537 4.1 40.9 1.0 NE A:ARG36 4.2 38.7 1.0 C A:ARG36 4.2 23.3 1.0 N A:MET37 4.3 22.4 1.0 CE1 A:HIS28 4.3 22.0 1.0 CG A:ARG36 4.4 32.9 1.0 CB A:ARG36 4.4 29.6 1.0 CB A:MET37 4.5 23.9 1.0 CZ A:ARG36 4.5 42.3 1.0 NH1 A:ARG36 4.6 45.5 1.0

Iodine binding site 7 out of 114 in the X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing within 5.0Å range: probe atom residue distance (Å) B Occ A:I308 b:44.7 occ:0.57 I A:IOD309 2.4 28.9 0.5 O A:HOH491 3.0 25.5 1.0 CE1 A:PHE130 3.9 15.2 1.0 CE2 A:TYR85 4.0 16.1 1.0 CB A:SER59 4.1 11.9 1.0 CD1 A:PHE130 4.3 14.3 1.0 ND1 A:HIS83 4.6 13.4 1.0 CD2 A:TYR85 4.7 14.8 1.0 O A:MET127 4.9 24.3 1.0 OG A:SER59 4.9 11.9 1.0 CB A:HIS83 4.9 13.7 1.0 CZ A:PHE130 5.0 15.2 1.0

Iodine binding site 8 out of 114 in the X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing within 5.0Å range: probe atom residue distance (Å) B Occ A:I309 b:28.9 occ:0.49 I A:IOD308 2.4 44.7 0.6 CB A:MET127 3.4 31.2 1.0 OH A:TYR85 3.7 18.1 1.0 CE2 A:TYR85 3.8 16.1 1.0 CG A:MET127 4.0 32.2 1.0 CZ A:TYR85 4.2 16.7 1.0 O A:MET127 4.4 24.3 1.0 CE1 A:PHE130 4.7 15.2 1.0 CA A:MET127 4.7 29.2 1.0 O A:HOH491 4.7 25.5 1.0 CD2 A:TYR85 5.0 14.8 1.0

Iodine binding site 9 out of 114 in the X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing within 5.0Å range: probe atom residue distance (Å) B Occ A:I310 b:55.9 occ:0.31 O A:HOH470 3.3 26.7 1.0 N A:SER140 3.8 15.2 1.0 N A:LYS139 3.8 15.8 1.0 OG A:SER140 3.9 17.6 1.0 CB A:LYS139 4.0 16.5 1.0 CB A:ALA183 4.1 14.9 1.0 CB A:SER140 4.2 16.8 1.0 CG A:LYS139 4.3 18.1 1.0 CA A:LYS139 4.3 15.3 1.0 OD1 A:ASN138 4.3 18.9 0.5 C A:LYS139 4.5 14.8 1.0 C A:ASN138 4.6 15.6 1.0 OG A:SER180 4.6 21.7 1.0 CA A:SER140 4.6 15.5 1.0 CB A:SER180 4.7 21.6 1.0 CB A:ASN138 4.7 18.1 0.5 CA A:ASN138 4.7 16.7 0.5 CA A:ASN138 4.9 16.7 0.5 I A:IOD302 4.9 30.0 1.0

Iodine binding site 10 out of 114 in the X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing within 5.0Å range: probe atom residue distance (Å) B Occ A:I311 b:49.5 occ:0.32 O D:HOH451 3.3 27.0 1.0 O A:HOH422 3.8 13.9 1.0 CD D:PRO175 3.8 38.2 1.0 CG D:PRO175 3.8 38.3 1.0 CD1 A:TRP148 4.1 14.7 1.0 CA A:TRP148 4.1 13.2 1.0 CE2 A:TYR152 4.2 17.7 1.0 CB A:TRP148 4.5 13.1 1.0 CD2 D:HIS174 4.6 45.9 1.0 N A:TRP148 4.6 13.3 1.0 O A:ASN147 4.6 14.2 1.0 CG A:TRP148 4.7 13.5 1.0 CE A:LYS125 4.7 31.3 1.0 O A:HOH433 4.8 25.2 1.0 C A:ASN147 4.8 14.0 1.0 N D:PRO175 4.9 37.2 1.0 CD2 A:TYR152 4.9 16.2 1.0 O D:PRO175 4.9 40.5 1.0

J.W.Fairman, J.Abendroth, D.M.Dranow, T.E.Edwards, D.Lorimer. X-Ray Crystal Structure of An O-Methyltransferase From Anaplasma Phagocytophilum Bound to Sah Solved By Iodide Sad Phasing To Be Published.