Fluorine in PDB 3i9j: Crystal Structure of Adp Ribosyl Cyclase Complexed with A Substrate Analog and A Product Nicotinamide

All present enzymatic activity of Crystal Structure of Adp Ribosyl Cyclase Complexed with A Substrate Analog and A Product Nicotinamide:
3.2.2.5;

The structure of Crystal Structure of Adp Ribosyl Cyclase Complexed with A Substrate Analog and A Product Nicotinamide, PDB code: 3i9j was solved by Q.Liu, R.Graeff, I.A.Kriksunov, H.Jiang, B.Zhang, N.Oppenheimer, H.Lin, B.V.L.Potter, H.C.Lee, Q.Hao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.18
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	57.121, 57.121, 364.683, 90.00, 90.00, 120.00
R / Rfree (%)	19.7 / 24.8

The binding sites of Fluorine atom in the Crystal Structure of Adp Ribosyl Cyclase Complexed with A Substrate Analog and A Product Nicotinamide (pdb code 3i9j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Adp Ribosyl Cyclase Complexed with A Substrate Analog and A Product Nicotinamide, PDB code: 3i9j:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Adp Ribosyl Cyclase Complexed with A Substrate Analog and A Product Nicotinamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Adp Ribosyl Cyclase Complexed with A Substrate Analog and A Product Nicotinamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:0.8 occ:1.00 F2A A:NFD301 0.0 0.8 1.0 C2A A:NFD301 1.3 99.7 1.0 N3A A:NFD301 2.3 99.6 1.0 N1A A:NFD301 2.3 99.5 1.0 C4A A:NFD301 3.6 99.5 1.0 C6A A:NFD301 3.6 99.0 1.0 CE1 A:PHE174 4.1 18.4 1.0 C5A A:NFD301 4.1 99.7 1.0 CZ A:PHE174 4.6 18.4 1.0 C2'A A:NFD301 4.6 93.0 1.0 N6A A:NFD301 4.7 96.0 1.0 C3'A A:NFD301 4.8 89.7 1.0 N9A A:NFD301 4.8 98.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Adp Ribosyl Cyclase Complexed with A Substrate Analog and A Product Nicotinamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Adp Ribosyl Cyclase Complexed with A Substrate Analog and A Product Nicotinamide within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:0.9 occ:1.00 F1A B:AVV301 0.0 0.9 1.0 C2A B:AVV301 1.4 99.4 1.0 N3A B:AVV301 2.3 96.9 1.0 N1A B:AVV301 2.4 97.7 1.0 O7 B:NCA302 2.5 51.8 1.0 CD1 B:TRP140 2.8 14.8 1.0 NE1 B:TRP140 2.8 15.6 1.0 C4 B:NCA302 3.3 57.3 1.0 C7 B:NCA302 3.5 55.5 1.0 C4A B:AVV301 3.5 95.8 1.0 CG B:TRP140 3.5 15.7 1.0 CE2 B:TRP140 3.6 13.1 1.0 C6A B:AVV301 3.6 95.9 1.0 C3 B:NCA302 3.8 57.7 1.0 O B:HOH276 3.9 15.3 1.0 CD2 B:TRP140 4.0 14.9 1.0 C5A B:AVV301 4.1 96.0 1.0 C5 B:NCA302 4.3 60.6 1.0 CB B:TRP140 4.4 15.1 1.0 CZ2 B:TRP140 4.5 13.1 1.0 N7 B:NCA302 4.6 51.8 1.0 N9A B:AVV301 4.7 94.8 1.0 N6A B:AVV301 4.7 95.0 1.0 O4'A B:AVV301 4.9 91.8 1.0

Q.Liu, R.Graeff, I.A.Kriksunov, H.Jiang, B.Zhang, N.Oppenheimer, H.Lin, B.V.L.Potter, H.C.Lee, Q.Hao. Structural Basis For Enzymatic Evolution From A Dedicated Adp-Ribosyl Cyclase to A Multifunctional Nad Hydrolase J.Biol.Chem. V. 284 27637 2009.
ISSN: ISSN 0021-9258
PubMed: 19640846
DOI: 10.1074/JBC.M109.031005