Chlorine in PDB 6xhf: Structure of Phenylalanyl-5'-O-Adenosine Phosphoramidate

All present enzymatic activity of Structure of Phenylalanyl-5'-O-Adenosine Phosphoramidate:
4.6.1.18;

The structure of Structure of Phenylalanyl-5'-O-Adenosine Phosphoramidate, PDB code: 6xhf was solved by P.S.Pallan, M.Egli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.93 / 1.45
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	100.102, 32.5, 72.945, 90, 90.42, 90
R / Rfree (%)	19.5 / 23.1

The binding sites of Chlorine atom in the Structure of Phenylalanyl-5'-O-Adenosine Phosphoramidate (pdb code 6xhf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Phenylalanyl-5'-O-Adenosine Phosphoramidate, PDB code: 6xhf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Phenylalanyl-5'-O-Adenosine Phosphoramidate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Phenylalanyl-5'-O-Adenosine Phosphoramidate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:41.1 occ:1.00 OD1 A:ASP121 2.8 22.9 1.0 N7 A:V2S201 2.9 37.6 1.0 N A:ASN67 3.1 21.1 1.0 CG A:ASN67 3.3 24.0 1.0 N A:LYS66 3.4 16.6 1.0 CB A:ASN67 3.4 23.8 1.0 CB A:CYS65 3.5 18.1 1.0 OD1 A:ASN67 3.5 22.0 1.0 C8 A:V2S201 3.6 35.8 1.0 NE2 A:HIS119 3.6 24.2 1.0 CZ A:V2S201 3.8 41.4 1.0 ND2 A:ASN67 3.8 24.9 1.0 CA A:ASN67 3.8 22.6 1.0 CB A:LYS66 3.8 22.2 1.0 C A:LYS66 3.9 21.5 1.0 CA A:LYS66 3.9 21.4 1.0 CG A:ASP121 4.0 21.2 1.0 C5 A:V2S201 4.1 43.3 1.0 CE2 A:V2S201 4.1 42.2 1.0 C A:CYS65 4.1 17.6 1.0 CD2 A:HIS119 4.2 27.8 1.0 CE1 A:HIS119 4.3 21.7 1.0 CA A:CYS65 4.3 16.4 1.0 OD2 A:ASP121 4.5 25.3 1.0 N6 A:V2S201 4.6 41.5 1.0 SG A:CYS65 4.6 23.6 1.0 CG A:LYS66 4.8 33.1 1.0 CE1 A:V2S201 4.8 40.6 1.0 N9 A:V2S201 4.8 45.0 1.0 C6 A:V2S201 4.9 44.4 1.0 O A:CYS65 4.9 17.9 1.0 C A:ASN67 5.0 19.7 1.0

Chlorine binding site 2 out of 2 in the Structure of Phenylalanyl-5'-O-Adenosine Phosphoramidate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Phenylalanyl-5'-O-Adenosine Phosphoramidate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:29.3 occ:0.70 OD1 B:ASP121 2.7 19.2 1.0 N7 B:V2S201 2.9 24.2 1.0 N B:ASN67 3.0 18.5 1.0 N B:LYS66 3.3 16.0 1.0 OD1 B:ASN67 3.4 20.4 1.0 CB B:ASN67 3.5 24.5 1.0 CG B:ASN67 3.5 24.2 1.0 CB B:CYS65 3.5 17.5 1.0 CG B:ASP121 3.6 17.9 1.0 NE2 B:HIS119 3.7 18.0 1.0 C8 B:V2S201 3.7 27.4 1.0 CZ B:V2S201 3.7 33.5 1.0 C B:LYS66 3.8 18.6 1.0 CA B:LYS66 3.8 15.1 1.0 CA B:ASN67 3.8 22.8 1.0 CB B:LYS66 3.8 18.2 1.0 OD2 B:ASP121 3.9 19.6 1.0 C B:CYS65 4.0 15.2 1.0 C5 B:V2S201 4.0 22.7 1.0 CE2 B:V2S201 4.0 31.9 1.0 N6 B:V2S201 4.2 23.2 1.0 ND2 B:ASN67 4.2 23.6 1.0 CA B:CYS65 4.2 16.6 1.0 CD2 B:HIS119 4.3 18.9 1.0 CE1 B:HIS119 4.5 21.1 1.0 C6 B:V2S201 4.6 21.7 1.0 SG B:CYS65 4.7 21.0 1.0 O B:CYS65 4.7 17.2 1.0 CE1 B:V2S201 4.8 33.2 1.0 CB B:ASP121 4.8 16.0 1.0 C B:ASN67 4.9 21.2 1.0 SG B:CYS72 4.9 20.2 1.0 O B:LYS66 4.9 21.2 1.0 CG B:LYS66 4.9 18.5 1.0 N9 B:V2S201 5.0 27.0 1.0

D.Jovanovic, P.Tremmel, P.S.Pallan, M.Egli, C.Richert. The Enzyme-Free Release of Nucleotides From Phosphoramidates Depends Strongly on the Amino Acid. Angew.Chem.Int.Ed.Engl. V. 59 20154 2020.
ISSN: ESSN 1521-3773
PubMed: 32757352
DOI: 10.1002/ANIE.202008665