Iodine in PDB 6ncs: Crystal Structure of N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate

The structure of Crystal Structure of N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate, PDB code: 6ncs 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)	43.38 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	69.880, 49.120, 88.850, 90.00, 112.41, 90.00
R / Rfree (%)	15.6 / 19.8

The structure of Crystal Structure of N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate also contains other interesting chemical elements:

Manganese

(Mn)

2 atoms

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 Crystal Structure of N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate (pdb code 6ncs). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 23 binding sites of Iodine where determined in the Crystal Structure of N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate, PDB code: 6ncs:
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 Crystal Structure of N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate


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 N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I306 b:50.5 occ:0.41 O A:HOH405 3.2 47.8 1.0 CD A:ARG37 3.9 28.4 1.0 CA A:LEU34 4.0 20.0 1.0 CD1 A:LEU34 4.1 20.2 1.0 O A:ASN33 4.2 22.8 1.0 N A:LEU34 4.2 21.0 1.0 NH1 A:ARG37 4.2 27.3 1.0 C A:ASN33 4.3 20.8 1.0 CB A:LEU34 4.4 23.3 1.0 CB A:ARG37 4.4 24.3 1.0 CB A:ASN33 4.8 27.8 1.0 CG A:ARG37 4.8 24.0 1.0 O A:HOH462 4.9 25.5 1.0 CG A:LEU34 4.9 21.5 1.0 NE A:ARG37 4.9 29.2 1.0

Iodine binding site 2 out of 23 in the Crystal Structure of N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate


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 N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I307 b:75.0 occ:0.53 O A:HOH526 3.1 37.2 1.0 O A:HOH531 3.4 42.7 1.0 CG A:GLN89 3.5 30.6 0.6 N A:PHE95 3.6 15.4 1.0 CD1 A:LEU94 3.7 47.0 1.0 CD A:GLN89 4.2 34.3 0.6 CB A:PHE95 4.2 18.2 1.0 O A:ILE93 4.2 18.5 1.0 OE1 A:GLN89 4.2 32.8 0.6 CA A:LEU94 4.3 12.8 1.0 CG A:LYS85 4.4 19.3 1.0 CA A:PHE95 4.4 14.8 1.0 C A:LEU94 4.4 17.3 1.0 O A:PHE95 4.4 13.4 1.0 O A:LYS85 4.5 16.6 1.0 N A:GLN89 4.6 19.3 1.0 CB A:GLN89 4.7 22.5 0.6 CE A:LYS85 4.7 34.0 1.0 CB A:GLN89 4.7 23.2 0.4 CA A:GLN89 4.7 21.3 0.6 CA A:GLN89 4.7 21.3 0.4 CB A:SER88 4.8 17.9 1.0 CG A:LEU94 4.9 32.8 1.0 C A:PHE95 4.9 19.4 1.0

Iodine binding site 3 out of 23 in the Crystal Structure of N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate


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 N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I308 b:65.8 occ:0.46 NZ A:LYS78 3.4 41.2 1.0 O A:HOH658 3.5 42.6 1.0 CA A:MET107 3.8 22.6 1.0 CB A:GLU110 3.9 29.8 1.0 CE A:LYS78 4.0 34.0 1.0 CD A:LYS78 4.0 33.0 1.0 CB A:MET107 4.1 23.0 1.0 O A:HOH436 4.2 28.1 1.0 CG A:MET107 4.2 27.2 1.0 N A:MET107 4.5 21.2 1.0 O A:MET107 4.7 20.8 1.0 O A:ASN106 4.7 20.1 1.0 C A:MET107 4.8 25.6 1.0 C A:ASN106 4.9 21.1 1.0

Iodine binding site 4 out of 23 in the Crystal Structure of N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate


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 N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I309 b:0.1 occ:0.50 CG2 A:ILE179 3.8 44.6 1.0 CG1 A:ILE179 3.8 29.9 1.0 CB A:ASN177 3.9 26.7 1.0 O A:HOH627 3.9 32.2 1.0 O A:HOH577 4.0 43.2 1.0 CD1 A:ILE179 4.1 43.3 1.0 N A:ILE179 4.2 23.0 1.0 CB A:ILE179 4.3 36.2 1.0 N A:GLU178 4.4 25.8 1.0 CG A:ASN177 4.6 48.0 1.0 CB A:GLU178 4.9 33.3 1.0 CA A:ASN177 4.9 24.8 1.0 C A:ASN177 4.9 23.0 1.0 CA A:ILE179 4.9 34.1 1.0

Iodine binding site 5 out of 23 in the Crystal Structure of N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate


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 N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I310 b:41.1 occ:0.35 O A:HOH614 3.0 28.4 1.0 O A:HOH534 3.0 23.8 1.0 OE1 A:GLU243 3.0 28.4 1.0 CD A:GLU243 3.5 37.3 1.0 O A:HOH590 3.6 45.9 1.0 CA A:GLY205 3.8 21.6 1.0 CB A:ALA239 3.8 17.5 1.0 CB A:GLU243 3.8 18.7 1.0 CA A:ALA239 3.8 16.1 1.0 CG2 A:ILE206 3.9 14.8 1.0 C A:GLY205 3.9 16.2 1.0 OE2 A:GLU243 4.0 38.2 1.0 O A:HOH517 4.0 40.8 1.0 CG A:GLU243 4.1 27.8 1.0 N A:ILE206 4.1 15.9 1.0 NH1 A:ARG228 4.3 26.9 1.0 O A:LYS204 4.3 23.9 1.0 O A:GLY205 4.5 16.8 1.0 N A:GLY205 4.6 21.9 1.0 O A:HOH433 4.6 29.8 1.0 N A:ALA239 4.6 16.5 1.0 O A:SER238 4.6 22.6 1.0 CE A:LYS222 4.7 15.0 1.0 C A:LYS204 4.7 20.0 1.0 CB A:ILE206 4.8 18.5 1.0 NZ A:LYS222 4.9 18.4 1.0 N A:GLU240 4.9 17.5 1.0 C A:SER238 4.9 24.4 1.0 C A:ALA239 5.0 17.2 1.0

Iodine binding site 6 out of 23 in the Crystal Structure of N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate


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 N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I311 b:38.0 occ:0.53 I A:IOD311 0.0 38.0 0.5 I A:IOD311 2.9 46.6 0.5 N A:LEU263 3.5 16.0 1.0 CG A:LEU263 4.0 19.3 1.0 CA A:LYS262 4.0 16.6 1.0 CB A:LEU263 4.1 16.4 1.0 C A:LYS262 4.3 19.2 1.0 CA A:LEU263 4.3 16.5 1.0 CB A:LYS262 4.3 21.7 1.0 CG2 B:THR188 4.5 20.1 1.0 CD1 A:LEU263 4.5 19.4 1.0 CG A:LYS262 4.7 25.2 1.0 CB B:ALA148 4.8 21.9 1.0 O A:GLY261 5.0 17.0 1.0

Iodine binding site 7 out of 23 in the Crystal Structure of N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate


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 N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I311 b:46.6 occ:0.47 I A:IOD311 0.0 46.6 0.5 I A:IOD311 2.9 38.0 0.5 CD2 A:HIS-1 3.6 64.0 0.5 NE2 A:HIS-1 3.7 62.9 0.5 CE1 A:HIS-1 3.7 65.7 0.5 NZ B:LYS192 3.8 35.8 1.0 CD1 A:LEU263 4.1 19.4 1.0 CD B:LYS192 4.2 33.6 1.0 ND1 A:HIS-1 4.3 62.9 0.5 CD2 A:HIS-1 4.3 60.5 0.5 NE2 A:HIS-1 4.4 65.9 0.5 CE B:LYS192 4.4 33.9 1.0 CG2 B:THR188 4.5 20.1 1.0 CG A:LEU263 4.6 19.3 1.0 CG A:HIS-1 4.6 61.6 0.5 CB B:ALA148 4.7 21.9 1.0 CG A:HIS-1 4.7 62.4 0.5

Iodine binding site 8 out of 23 in the Crystal Structure of N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate


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 N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I312 b:57.7 occ:0.42 I A:IOD312 0.0 57.7 0.4 I A:IOD312 3.1 85.3 0.6 O A:LYS242 4.0 17.5 1.0 CG A:GLU243 4.1 27.8 1.0 CA A:GLU243 4.1 16.4 1.0 CB A:LYS246 4.1 13.9 1.0 C A:LYS242 4.3 19.4 1.0 N A:GLU243 4.3 16.0 1.0 CG A:LYS246 4.4 18.8 1.0 O A:HOH475 4.6 26.5 1.0 CB A:GLU243 4.6 18.7 1.0 CB A:LYS242 4.8 20.4 1.0

Iodine binding site 9 out of 23 in the Crystal Structure of N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate


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 N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I312 b:85.3 occ:0.58 I A:IOD312 0.0 85.3 0.6 I A:IOD312 3.1 57.7 0.4 O A:HOH614 3.3 28.4 1.0 CG A:GLU243 4.0 27.8 1.0 CD1 A:ILE206 4.1 22.0 1.0 CG1 A:ILE206 4.3 22.7 1.0 CB A:GLU243 4.4 18.7 1.0 CA A:GLU243 4.7 16.4 1.0 CG A:LYS246 4.8 18.8 1.0 CD A:GLU243 4.8 37.3 1.0 OE2 A:GLU243 4.9 38.2 1.0 O A:HOH575 4.9 25.3 1.0 CB A:LYS246 4.9 13.9 1.0

Iodine binding site 10 out of 23 in the Crystal Structure of N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate


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 N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I313 b:98.8 occ:0.55 O A:HOH601 3.3 44.2 1.0 CE A:LYS90 3.7 54.7 1.0 NZ A:LYS90 3.8 59.7 1.0 CE A:LYS91 3.9 38.2 1.0 CD A:LYS91 4.1 33.5 1.0 CG A:LYS90 4.1 32.0 1.0 O A:LYS90 4.4 21.4 1.0 CD A:LYS90 4.5 43.1 1.0 NZ A:LYS91 4.8 43.1 1.0

J.Abendroth, D.M.Dranow, D.D.Lorimer, P.S.Horanyi, T.E.Edwards. Crystal Structure of N-Acetylneuraminic Acid (Sialic Acid) Synthetase From Leptospira Borgpetersenii Serovar Hardjo-Bovis in Complex with Citrate To Be Published.