Chlorine in PDB 7u6h: Hald with Ornithine and Alpha-Ketoglutarate

The structure of Hald with Ornithine and Alpha-Ketoglutarate, PDB code: 7u6h was solved by C.V.Swenson, M.E.Neugebauer, E.N.Kissman, M.C.Y.Chang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	69.84 / 2.00
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	72.05, 73.226, 73.176, 66.24, 75.8, 85.28
R / Rfree (%)	17.7 / 21.3

The structure of Hald with Ornithine and Alpha-Ketoglutarate also contains other interesting chemical elements:

Nickel

(Ni)

4 atoms

The binding sites of Chlorine atom in the Hald with Ornithine and Alpha-Ketoglutarate (pdb code 7u6h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Hald with Ornithine and Alpha-Ketoglutarate, PDB code: 7u6h:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Hald with Ornithine and Alpha-Ketoglutarate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hald with Ornithine and Alpha-Ketoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:37.2 occ:1.00 NI A:NI301 2.4 31.9 1.0 O A:HOH422 2.9 25.5 1.0 O2 A:AKG307 3.3 46.1 1.0 NE2 A:HIS149 3.3 28.3 1.0 NE2 A:HIS217 3.4 27.0 1.0 CE1 A:HIS217 3.4 30.1 1.0 CD2 A:HIS149 3.4 34.0 1.0 CA A:GLY151 3.4 24.2 1.0 CG A:ORN303 3.5 29.8 1.0 N A:GLY151 3.5 23.5 1.0 CB A:SER212 3.7 29.6 1.0 C A:TRP150 3.8 27.6 1.0 O A:TRP150 3.8 25.1 1.0 CA A:ORN303 4.2 37.2 1.0 CB A:ORN303 4.4 27.0 1.0 C1 A:AKG307 4.4 46.4 1.0 CD A:ORN303 4.5 27.0 1.0 O5 A:AKG307 4.5 38.1 1.0 O A:SER212 4.6 27.6 1.0 O A:HOH451 4.6 30.4 1.0 NE A:ORN303 4.6 27.1 1.0 CE1 A:HIS149 4.6 31.6 1.0 OG A:SER212 4.7 28.6 1.0 ND1 A:HIS217 4.7 28.8 1.0 CA A:SER212 4.7 27.0 1.0 CD2 A:HIS217 4.7 28.9 1.0 CA A:TRP150 4.7 22.8 1.0 CG A:HIS149 4.8 28.3 1.0 OG1 A:THR156 4.8 23.6 1.0 N A:ORN303 4.8 40.3 1.0 ND2 A:ASN232 4.9 28.4 1.0 C A:GLY151 4.9 30.9 1.0 C2 A:AKG307 5.0 42.1 1.0 CD2 A:LEU210 5.0 33.1 1.0

Chlorine binding site 2 out of 4 in the Hald with Ornithine and Alpha-Ketoglutarate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hald with Ornithine and Alpha-Ketoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:38.7 occ:1.00 NI B:NI301 2.3 25.5 1.0 O B:HOH440 3.0 32.1 1.0 O1 B:AKG308 3.2 44.6 1.0 NE2 B:HIS217 3.4 28.8 1.0 NE2 B:HIS149 3.5 27.3 1.0 CE1 B:HIS217 3.5 28.8 1.0 CA B:GLY151 3.5 21.1 1.0 CD2 B:HIS149 3.6 29.2 1.0 N B:GLY151 3.6 20.2 1.0 CG B:ORN303 3.6 33.1 1.0 CB B:SER212 3.7 29.1 1.0 C B:TRP150 3.9 27.1 1.0 O B:TRP150 4.0 27.1 1.0 CA B:ORN303 4.3 31.3 1.0 C1 B:AKG308 4.3 45.7 1.0 CB B:ORN303 4.3 26.8 1.0 CD B:ORN303 4.4 38.2 1.0 O5 B:AKG308 4.5 44.4 1.0 NE B:ORN303 4.5 33.1 1.0 O B:HOH464 4.7 29.7 1.0 OG B:SER212 4.7 30.4 1.0 O B:SER212 4.7 28.1 1.0 CD2 B:HIS217 4.7 27.1 1.0 CA B:SER212 4.8 26.0 1.0 CE1 B:HIS149 4.8 28.8 1.0 ND1 B:HIS217 4.8 23.0 1.0 N B:ORN303 4.8 30.7 1.0 OG1 B:THR156 4.8 25.0 1.0 ND2 B:ASN232 4.8 28.3 1.0 C2 B:AKG308 4.9 41.4 1.0 CA B:TRP150 4.9 23.4 1.0 CG B:HIS149 4.9 24.2 1.0 C B:GLY151 5.0 24.6 1.0

Chlorine binding site 3 out of 4 in the Hald with Ornithine and Alpha-Ketoglutarate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hald with Ornithine and Alpha-Ketoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:49.6 occ:1.00 NI C:NI301 2.4 42.4 1.0 O C:HOH402 3.1 34.6 1.0 O2 C:AKG307 3.2 53.8 1.0 NE2 C:HIS217 3.3 48.2 1.0 CE1 C:HIS217 3.4 41.0 1.0 CA C:GLY151 3.5 40.4 1.0 CB C:SER212 3.5 41.4 1.0 N C:GLY151 3.6 41.3 1.0 NE2 C:HIS149 3.6 48.0 1.0 CD2 C:HIS149 3.7 48.9 1.0 CG C:ORN303 3.7 46.2 1.0 C C:TRP150 3.9 38.3 1.0 O C:TRP150 4.0 46.4 1.0 CA C:ORN303 4.3 42.4 1.0 C1 C:AKG307 4.3 57.4 1.0 OG C:SER212 4.4 42.3 1.0 CB C:ORN303 4.4 46.1 1.0 O C:SER212 4.5 40.2 1.0 CA C:SER212 4.5 36.3 1.0 CD C:ORN303 4.5 52.5 1.0 O C:HOH479 4.6 46.9 1.0 CD2 C:HIS217 4.6 43.8 1.0 OG1 C:THR156 4.7 38.7 1.0 ND1 C:HIS217 4.7 41.2 1.0 O5 C:AKG307 4.7 55.6 1.0 NE C:ORN303 4.7 46.7 1.0 C C:SER212 4.9 37.4 1.0 N C:ORN303 4.9 53.7 1.0 CE1 C:HIS149 4.9 49.3 1.0 CA C:TRP150 4.9 36.5 1.0 C C:GLY151 4.9 45.0 1.0 CD2 C:LEU210 5.0 42.0 1.0 ND2 C:ASN232 5.0 49.0 1.0

Chlorine binding site 4 out of 4 in the Hald with Ornithine and Alpha-Ketoglutarate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Hald with Ornithine and Alpha-Ketoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:50.6 occ:1.00 NI D:NI301 2.4 37.3 1.0 O D:HOH412 2.8 36.2 1.0 CE1 D:HIS149 3.2 46.0 1.0 O1 D:AKG306 3.3 56.4 1.0 CE1 D:HIS217 3.4 39.1 1.0 CB D:SER212 3.4 43.0 1.0 CA D:GLY151 3.5 38.8 1.0 NE2 D:HIS217 3.5 44.0 1.0 N D:GLY151 3.6 36.3 1.0 CG D:ORN303 3.6 47.4 1.0 ND1 D:HIS149 3.7 50.1 1.0 C D:TRP150 4.0 40.5 1.0 O D:TRP150 4.1 42.5 1.0 NE2 D:HIS149 4.3 48.0 1.0 OG D:SER212 4.4 40.7 1.0 CA D:ORN303 4.4 46.6 1.0 CB D:ORN303 4.5 44.1 1.0 CA D:SER212 4.5 40.9 1.0 C1 D:AKG306 4.5 61.3 1.0 O D:HOH438 4.5 46.2 1.0 O D:SER212 4.5 36.7 1.0 CD D:ORN303 4.5 53.2 1.0 OG1 D:THR156 4.6 40.1 1.0 NE D:ORN303 4.7 51.4 1.0 O5 D:AKG306 4.7 50.2 1.0 ND1 D:HIS217 4.7 37.0 1.0 CD2 D:LEU210 4.7 37.8 1.0 CD2 D:HIS217 4.8 37.6 1.0 C D:SER212 4.8 34.2 1.0 ND2 D:ASN232 4.9 38.4 1.0 C D:GLY151 4.9 45.2 1.0 CA D:TRP150 4.9 35.0 1.0

E.N.Kissman, M.E.Neugebauer, K.H.Sumida, C.V.Swenson, N.Sambold, M.C.Y.Chang. Structural Basis For Regio- and Substrate Selectivity in Radical Amino Acid Halogenases To Be Published.