Iodine in PDB 2b9x: Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes

The structure of Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes, PDB code: 2b9x was solved by M.G.Rudolph, A.Liavonchanka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.67 / 2.22
Space group	I 21 3
Cell size a, b, c (Å), α, β, γ (°)	160.279, 160.279, 160.279, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 21.5

The structure of Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes also contains other interesting chemical elements:

Sodium

(Na)

1 atom

Pages:

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

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes (pdb code 2b9x). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 11 binding sites of Iodine where determined in the Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes, PDB code: 2b9x:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 11 in the Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes within 5.0Å range: probe atom residue distance (Å) B Occ A:I1003 b:61.2 occ:1.00 N A:HIS138 3.5 52.3 1.0 O A:TYR125 3.5 52.7 1.0 N A:TYR128 3.7 49.4 1.0 CD1 A:LEU141 3.7 52.2 1.0 CA A:TYR128 3.8 48.8 1.0 O A:HOH2227 4.0 59.4 1.0 CA A:VAL137 4.0 52.0 1.0 CB A:HIS138 4.0 52.4 1.0 C A:TYR125 4.1 53.0 1.0 O A:GLN126 4.1 52.8 1.0 C A:GLY127 4.1 50.2 1.0 CB A:TYR128 4.1 48.5 1.0 CB A:VAL137 4.2 51.9 1.0 C A:VAL137 4.2 52.2 1.0 CA A:TYR125 4.2 52.8 1.0 CA A:HIS138 4.4 52.7 1.0 CG1 A:VAL137 4.5 51.6 1.0 CB A:TYR125 4.5 52.8 1.0 O A:GLY127 4.6 50.1 1.0 C A:GLN126 4.6 52.7 1.0 CA A:GLY127 4.7 51.0 1.0 N A:GLY127 5.0 51.9 1.0 CD1 A:TYR125 5.0 51.0 1.0 O A:HOH2197 5.0 53.4 1.0

Iodine binding site 2 out of 11 in the Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes within 5.0Å range: probe atom residue distance (Å) B Occ A:I1004 b:72.7 occ:1.00 O A:HOH2302 3.3 60.8 1.0 O A:LEU86 3.3 47.2 1.0 O A:HOH2113 3.3 47.9 1.0 CA A:GLY196 3.7 50.3 1.0 C A:LEU86 3.8 47.5 1.0 CD A:ARG88 3.8 39.9 0.5 C26 A:12P2001 3.8 53.1 1.0 O A:HOH2104 3.9 47.5 1.0 CA A:ARG87 3.9 47.6 1.0 N A:ARG87 4.1 47.3 1.0 NE A:ARG88 4.4 37.8 0.5 C27 A:12P2001 4.4 51.5 1.0 O28 A:12P2001 4.4 50.8 1.0 CB A:LEU86 4.4 47.7 1.0 C A:ARG87 4.4 46.6 1.0 N A:ARG88 4.4 45.4 1.0 CD1 A:LEU198 4.5 46.8 1.0 N A:GLY196 4.7 50.5 1.0 O A:GLY196 4.7 50.0 1.0 C A:GLY196 4.7 49.9 1.0 CA A:LEU86 4.7 48.0 1.0

Iodine binding site 3 out of 11 in the Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes within 5.0Å range: probe atom residue distance (Å) B Occ A:I1005 b:69.8 occ:1.00 O A:HOH2101 3.1 47.3 1.0 N A:ASP319 3.9 40.8 1.0 CB A:ALA318 3.9 38.8 1.0 CA A:ASP319 3.9 40.8 1.0 C A:ALA318 4.0 40.8 1.0 CB A:ASP319 4.1 40.5 1.0 O A:ALA318 4.2 42.2 1.0 CA A:ALA318 4.6 40.4 1.0

Iodine binding site 4 out of 11 in the Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes within 5.0Å range: probe atom residue distance (Å) B Occ A:I1006 b:68.8 occ:1.00 O A:HOH2247 3.6 60.6 1.0 CD A:ARG245 3.7 64.3 1.0 O A:HOH2312 3.8 68.0 1.0 NH1 A:ARG245 3.9 65.6 1.0 CH2 A:TRP243 3.9 61.5 1.0 OG A:SER247 4.0 58.3 1.0 CB A:ARG245 4.3 61.8 1.0 CD1 A:LEU36 4.3 47.0 1.0 CB A:THR34 4.3 48.9 1.0 CD2 A:LEU36 4.3 47.0 1.0 CZ3 A:TRP243 4.4 61.4 1.0 CD1 A:ILE238 4.4 56.9 1.0 OG1 A:THR34 4.4 51.7 1.0 CB A:ALA10 4.5 49.8 1.0 CG2 A:THR34 4.6 47.9 1.0 CG A:ARG245 4.6 62.8 1.0 NE A:ARG245 4.7 66.1 1.0 CG A:LEU36 4.7 47.3 1.0 CZ2 A:TRP243 4.8 61.8 1.0 CZ A:ARG245 4.8 66.3 1.0 O A:HOH2326 4.8 70.4 1.0

Iodine binding site 5 out of 11 in the Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes within 5.0Å range: probe atom residue distance (Å) B Occ A:I1007 b:56.3 occ:0.50 O A:HOH2255 2.4 58.9 1.0 OD1 A:ASP40 3.4 43.7 1.0 N A:ASP40 3.7 43.6 1.0 CG A:ASP40 3.8 44.3 1.0 CB A:THR39 3.9 44.7 1.0 CE1 A:HIS41 4.0 41.8 1.0 ND1 A:HIS41 4.1 42.6 1.0 CA A:THR39 4.1 44.4 1.0 CB A:ASP40 4.2 43.1 1.0 OD2 A:ASP40 4.3 44.6 1.0 CG2 A:THR39 4.4 43.0 1.0 C A:THR39 4.4 44.0 1.0 CA A:ASP40 4.6 43.4 1.0 O A:HOH2304 4.6 68.2 1.0 OG1 A:THR39 5.0 42.0 1.0

Iodine binding site 6 out of 11 in the Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes within 5.0Å range: probe atom residue distance (Å) B Occ A:I1008 b:80.0 occ:1.00 CG A:GLU93 3.6 46.9 1.0 O A:HOH2341 3.6 74.6 1.0 O A:HOH2238 3.7 59.3 1.0 CG A:ASP94 3.7 44.5 1.0 OD1 A:ASP94 3.8 45.1 1.0 N A:ASP94 3.9 44.2 1.0 O A:HOH2330 3.9 70.0 1.0 OD2 A:ASP300 3.9 44.8 1.0 CB A:HIS92 3.9 42.8 1.0 O A:HOH2268 4.0 64.7 1.0 OD2 A:ASP94 4.0 45.4 1.0 CB A:ASP94 4.1 43.9 1.0 N A:GLU93 4.1 44.2 1.0 CG A:HIS92 4.5 42.8 1.0 CD A:GLU93 4.5 51.3 1.0 CA A:ASP94 4.6 44.0 1.0 CB A:GLU93 4.6 45.0 1.0 C A:GLU93 4.7 44.3 1.0 CA A:GLU93 4.7 44.7 1.0 C A:HIS92 4.8 43.1 1.0 ND1 A:HIS92 4.8 42.6 1.0 CA A:HIS92 4.9 43.0 1.0 OE1 A:GLU93 5.0 53.9 1.0

Iodine binding site 7 out of 11 in the Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes within 5.0Å range: probe atom residue distance (Å) B Occ A:I1009 b:80.0 occ:1.00 O A:HOH2181 3.1 52.9 1.0 N A:PRO108 3.5 45.6 1.0 O A:HOH2124 3.7 50.4 1.0 C A:GLY107 3.7 46.0 1.0 CD A:PRO108 3.8 45.5 1.0 CA A:PRO108 3.8 45.8 1.0 CG A:PRO108 4.0 46.3 1.0 O A:GLY107 4.0 45.7 1.0 CA A:GLY107 4.3 45.9 1.0 CB A:PRO108 4.5 45.5 1.0 O A:HOH2316 4.5 65.5 1.0 CG A:MET111 4.6 49.8 1.0 C9 A:12P2001 4.7 61.9 1.0 O A:GLU101 4.7 47.5 1.0 CB A:MET111 4.8 46.6 1.0

Iodine binding site 8 out of 11 in the Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes within 5.0Å range: probe atom residue distance (Å) B Occ A:I1010 b:80.0 occ:1.00 NE2 A:GLN119 3.3 39.1 1.0 OE1 A:GLN119 3.7 48.3 1.0 CD A:GLN119 3.9 46.9 1.0 CB A:ALA122 4.6 52.0 1.0

Iodine binding site 9 out of 11 in the Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes within 5.0Å range: probe atom residue distance (Å) B Occ A:I1011 b:80.0 occ:1.00 O A:HOH2335 2.9 69.8 1.0 O A:HOH2111 3.1 47.0 1.0 O A:ASP82 3.7 45.3 1.0 N A:PRO84 3.8 47.3 1.0 O A:HOH2272 3.8 65.0 1.0 CD A:PRO84 3.8 47.0 1.0 CB A:ALA202 3.9 41.1 1.0 CZ3 A:TRP317 3.9 40.6 1.0 C A:GLY83 4.0 46.5 1.0 CA A:PRO84 4.3 47.7 1.0 CA A:GLY83 4.3 46.0 1.0 CG A:PRO84 4.3 47.6 1.0 CB A:PRO84 4.4 47.8 1.0 CH2 A:TRP317 4.5 40.5 1.0 O A:GLY83 4.5 46.4 1.0 C A:ASP82 4.7 45.2 1.0 CA A:ALA202 4.7 42.0 1.0

Iodine binding site 10 out of 11 in the Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Crystal Structure of Cla-Producing Fatty Acid Isomerase From P. Acnes within 5.0Å range: probe atom residue distance (Å) B Occ A:I1012 b:80.0 occ:1.00 N A:ILE362 3.4 46.6 1.0 CD A:LYS361 3.7 49.0 1.0 O A:HOH2004 3.8 61.1 1.0 CA A:LYS361 4.0 47.4 1.0 O A:ILE362 4.2 45.8 1.0 CE A:LYS361 4.2 50.1 1.0 C A:LYS361 4.2 47.1 1.0 CB A:ILE362 4.3 46.3 1.0 CA A:ILE362 4.3 46.4 1.0 CG1 A:ILE362 4.6 46.1 1.0 CG A:LYS361 4.7 47.9 1.0 C A:ILE362 4.7 46.2 1.0 O A:GLU360 4.8 49.5 1.0 CB A:LYS361 4.9 47.6 1.0 N A:LYS361 4.9 48.2 1.0 CD1 A:ILE362 4.9 44.0 1.0

A.Liavonchanka, E.Hornung, I.Feussner, M.G.Rudolph. Structure and Mechanism of the Propionibacterium Acnes Polyunsaturated Fatty Acid Isomerase Proc.Natl.Acad.Sci.Usa V. 103 2576 2006.
ISSN: ISSN 0027-8424
PubMed: 16477020
DOI: 10.1073/PNAS.0510144103