Fluorine in PDB 2m9q: uc(Nmr) Structure of An Inhibitor Bound Dengue NS3 Protease

All present enzymatic activity of uc(Nmr) Structure of An Inhibitor Bound Dengue NS3 Protease:
3.4.21.91; 3.6.1.15; 3.6.4.13;

The binding sites of Fluorine atom in the uc(Nmr) Structure of An Inhibitor Bound Dengue NS3 Protease (pdb code 2m9q). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the uc(Nmr) Structure of An Inhibitor Bound Dengue NS3 Protease, PDB code: 2m9q:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the uc(Nmr) Structure of An Inhibitor Bound Dengue NS3 Protease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of uc(Nmr) Structure of An Inhibitor Bound Dengue NS3 Protease within 5.0Å range: probe atom residue distance (Å) B Occ B:F255 b:0.0 occ:1.00 F1 B:M9P255 0.0 0.0 1.0 CF B:M9P255 1.3 0.0 1.0 F3 B:M9P255 2.1 0.0 1.0 F2 B:M9P255 2.2 0.0 1.0 HNA B:M9P255 2.4 0.0 1.0 CI B:M9P255 2.5 0.0 1.0 HG2 B:ARG254 2.8 0.0 1.0 N B:M9P255 2.9 0.0 1.0 HOI2 B:M9P255 2.9 0.0 1.0 CA B:M9P255 2.9 0.0 1.0 OI2 B:M9P255 3.1 0.0 1.0 HB B:M9P255 3.1 0.0 1.0 HD3 B:ARG254 3.2 0.0 1.0 HBA B:M9P255 3.2 0.0 1.0 CB B:M9P255 3.3 0.0 1.0 HB3 B:ARG254 3.5 0.0 1.0 HE B:ARG254 3.5 0.0 1.0 CG B:ARG254 3.6 0.0 1.0 OG A:SER196 3.7 0.0 1.0 CD B:ARG254 3.7 0.0 1.0 NE B:ARG254 3.9 0.0 1.0 HA B:M9P255 4.0 0.0 1.0 C B:ARG254 4.0 0.0 1.0 CB B:ARG254 4.0 0.0 1.0 HH A:TYR222 4.4 0.0 1.0 HG3 B:ARG254 4.5 0.0 1.0 OE1 A:GLU47 4.6 0.0 1.0 HD2 A:HIS112 4.6 0.0 1.0 CA B:ARG254 4.7 0.0 1.0 HD2 B:ARG254 4.8 0.0 1.0 OE2 A:GLU47 4.8 0.0 1.0 O B:ARG254 4.9 0.0 1.0 CB A:SER196 4.9 0.0 1.0 CG B:M9P255 4.9 0.0 1.0 HH A:TYR211 4.9 0.0 1.0 HB2 A:SER196 4.9 0.0 1.0 HB2 B:ARG254 5.0 0.0 1.0

Fluorine binding site 2 out of 3 in the uc(Nmr) Structure of An Inhibitor Bound Dengue NS3 Protease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of uc(Nmr) Structure of An Inhibitor Bound Dengue NS3 Protease within 5.0Å range: probe atom residue distance (Å) B Occ B:F255 b:0.0 occ:1.00 F2 B:M9P255 0.0 0.0 1.0 CF B:M9P255 1.3 0.0 1.0 F3 B:M9P255 2.1 0.0 1.0 F1 B:M9P255 2.2 0.0 1.0 HH A:TYR222 2.3 0.0 1.0 HBA B:M9P255 2.4 0.0 1.0 CI B:M9P255 2.5 0.0 1.0 OG A:SER196 2.7 0.0 1.0 HH A:TYR211 2.9 0.0 1.0 OH A:TYR222 3.1 0.0 1.0 CB B:M9P255 3.2 0.0 1.0 CA B:M9P255 3.3 0.0 1.0 OH A:TYR211 3.4 0.0 1.0 HB B:M9P255 3.4 0.0 1.0 OI2 B:M9P255 3.6 0.0 1.0 HE2 A:HIS112 3.8 0.0 1.0 HOI2 B:M9P255 4.0 0.0 1.0 HNA B:M9P255 4.0 0.0 1.0 N B:M9P255 4.1 0.0 1.0 HE1 A:TYR222 4.2 0.0 1.0 HA B:M9P255 4.2 0.0 1.0 CB A:SER196 4.2 0.0 1.0 CZ A:TYR222 4.3 0.0 1.0 NE2 A:HIS112 4.5 0.0 1.0 HD2 A:HIS112 4.6 0.0 1.0 CG B:M9P255 4.6 0.0 1.0 HGA B:M9P255 4.6 0.0 1.0 CE1 A:TYR222 4.6 0.0 1.0 HB2 A:SER196 4.7 0.0 1.0 HG2 B:ARG254 4.7 0.0 1.0 HB3 A:SER196 4.7 0.0 1.0 CZ A:TYR211 4.7 0.0 1.0 HA A:SER196 4.7 0.0 1.0 CD2 A:HIS112 4.8 0.0 1.0 OE1 A:GLU47 4.8 0.0 1.0 O A:GLY194 4.9 0.0 1.0 HE2 A:TYR211 4.9 0.0 1.0 CA A:SER196 5.0 0.0 1.0

Fluorine binding site 3 out of 3 in the uc(Nmr) Structure of An Inhibitor Bound Dengue NS3 Protease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of uc(Nmr) Structure of An Inhibitor Bound Dengue NS3 Protease within 5.0Å range: probe atom residue distance (Å) B Occ B:F255 b:0.0 occ:1.00 F3 B:M9P255 0.0 0.0 1.0 CF B:M9P255 1.3 0.0 1.0 F2 B:M9P255 2.1 0.0 1.0 F1 B:M9P255 2.1 0.0 1.0 CI B:M9P255 2.4 0.0 1.0 OI2 B:M9P255 2.7 0.0 1.0 HD2 A:HIS112 2.8 0.0 1.0 HOI2 B:M9P255 2.9 0.0 1.0 OG A:SER196 3.1 0.0 1.0 CD2 A:HIS112 3.2 0.0 1.0 HE2 A:HIS112 3.2 0.0 1.0 NE2 A:HIS112 3.5 0.0 1.0 HNA B:M9P255 3.7 0.0 1.0 CA B:M9P255 3.8 0.0 1.0 HH A:TYR211 4.0 0.0 1.0 OH A:TYR211 4.0 0.0 1.0 HBA B:M9P255 4.1 0.0 1.0 N B:M9P255 4.2 0.0 1.0 HH A:TYR222 4.2 0.0 1.0 HB3 A:SER196 4.2 0.0 1.0 CG A:HIS112 4.2 0.0 1.0 CB A:SER196 4.2 0.0 1.0 CB B:M9P255 4.5 0.0 1.0 HB2 A:HIS112 4.5 0.0 1.0 CE1 A:HIS112 4.5 0.0 1.0 HA B:M9P255 4.6 0.0 1.0 HD3 B:ARG254 4.7 0.0 1.0 HB2 A:SER196 4.7 0.0 1.0 HB B:M9P255 4.7 0.0 1.0 OH A:TYR222 4.7 0.0 1.0 HB3 B:ARG254 4.8 0.0 1.0 O A:HIS112 4.8 0.0 1.0 HG2 B:ARG254 4.9 0.0 1.0 HA A:VAL113 4.9 0.0 1.0 ND1 A:HIS112 4.9 0.0 1.0 CB A:HIS112 5.0 0.0 1.0

A.Gibbs, R.Steele, B.Tounge. uc(Nmr) Structure of An Inhibitor Bound Dengue NS3 Protease Provides New Insights Into the NS2B NS3 Ligand Interactions To Be Published.