Fluorine in PDB 1o5f: Dissecting and Designing Inhibitor Selectivity Determinants at the S1 Site Using An Artificial ALA190 Protease (ALA190 Upa)

The structure of Dissecting and Designing Inhibitor Selectivity Determinants at the S1 Site Using An Artificial ALA190 Protease (ALA190 Upa), PDB code: 1o5f was solved by B.A.Katz, C.Luong, J.D.Ho, J.R.Somoza, E.Gjerstad, J.Tang, S.R.Williams, E.Verner, R.L.Mackman, W.B.Young, P.A.Sprengeler, H.Chan, K.Mortara, J.W.Janc, M.E.Mcgrath, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	7.00 / 1.78
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.020, 47.950, 63.380, 90.00, 105.23, 90.00
R / Rfree (%)	19.3 / 23.1

The binding sites of Fluorine atom in the Dissecting and Designing Inhibitor Selectivity Determinants at the S1 Site Using An Artificial ALA190 Protease (ALA190 Upa) (pdb code 1o5f). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Dissecting and Designing Inhibitor Selectivity Determinants at the S1 Site Using An Artificial ALA190 Protease (ALA190 Upa), PDB code: 1o5f:

Fluorine binding site 1 out of 1 in the Dissecting and Designing Inhibitor Selectivity Determinants at the S1 Site Using An Artificial ALA190 Protease (ALA190 Upa)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Dissecting and Designing Inhibitor Selectivity Determinants at the S1 Site Using An Artificial ALA190 Protease (ALA190 Upa) within 5.0Å range: probe atom residue distance (Å) B Occ H:F256 b:23.9 occ:1.00 F2 H:CR9256 0.0 23.9 1.0 C2 H:CR9256 1.3 24.4 1.0 HH21 H:CR9256 2.1 22.0 1.0 C3 H:CR9256 2.3 22.5 1.0 HB2 H:ALA190 2.3 23.1 1.0 C1 H:CR9256 2.4 22.3 1.0 HG11 H:VAL213 2.5 13.9 1.0 HC3 H:CR9256 2.6 24.0 1.0 H2 H:HOH355 2.6 22.3 1.0 HB1 H:ALA190 2.7 22.6 1.0 N2 H:CR9256 2.8 21.2 1.0 O H:HOH355 2.8 21.2 1.0 HG13 H:VAL213 2.9 14.9 1.0 HG12 H:VAL213 2.9 11.7 1.0 CG1 H:VAL213 2.9 14.1 1.0 C7 H:CR9256 2.9 22.4 1.0 CB H:ALA190 3.0 22.9 1.0 C4 H:CR9256 3.5 23.6 1.0 N H:CYS191 3.6 21.5 1.0 C H:ALA190 3.6 23.2 1.0 HB2 H:ASP194 3.6 17.3 1.0 H1 H:HOH355 3.6 21.7 1.0 HH22 H:CR9256 3.6 22.1 1.0 H H:CYS191 3.7 23.1 1.0 C6 H:CR9256 3.7 20.3 1.0 HB3 H:ALA190 3.8 23.0 1.0 CA H:ALA190 3.9 23.8 1.0 HA H:CYS191 3.9 21.7 1.0 C5 H:CR9256 4.1 23.4 1.0 O H:CYS191 4.1 19.0 1.0 O H:ALA190 4.1 25.4 1.0 N1 H:CR9256 4.2 20.9 1.0 CA H:CYS191 4.2 20.4 1.0 C H:CYS191 4.3 20.4 1.0 CB H:VAL213 4.4 13.3 1.0 HA H:TRP215 4.5 20.5 1.0 H H:ALA190 4.5 24.5 1.0 O H:TRP215 4.6 18.6 1.0 HC6 H:CR9256 4.6 21.9 1.0 HG23 H:VAL213 4.6 15.9 1.0 CB H:ASP194 4.6 18.2 1.0 N3 H:CR9256 4.7 23.5 1.0 N H:ALA190 4.7 23.1 1.0 HH11 H:CR9256 4.7 21.2 1.0 HA H:ALA190 4.7 24.5 1.0 HB3 H:ASP194 4.7 17.9 1.0 H H:SER214 4.8 15.8 1.0 C H:TRP215 4.8 20.1 1.0 HA3 H:GLY226 4.8 15.7 1.0 HH12 H:CR9256 4.8 20.2 1.0 HA H:VAL213 4.8 16.1 1.0 HA H:SER195 4.8 19.5 1.0 N H:TRP215 4.9 17.8 1.0 H H:TRP215 4.9 17.3 1.0 CA H:TRP215 4.9 19.2 1.0 CG2 H:VAL213 4.9 15.6 1.0 HG21 H:VAL213 5.0 15.7 1.0

B.A.Katz, C.Luong, J.D.Ho, J.R.Somoza, E.Gjerstad, J.Tang, S.R.Williams, E.Verner, R.L.Mackman, W.B.Young, P.A.Sprengeler, H.Chan, K.Mortara, J.W.Janc, M.E.Mcgrath. Dissecting and Designing Inhibitor Selectivity Determinants at the S1 Site Using An Artificial ALA190 Protease (ALA190 Upa). J.Mol.Biol. V. 344 527 2004.
ISSN: ISSN 0022-2836
PubMed: 15522303
DOI: 10.1016/J.JMB.2004.09.032