Fluorine in PDB 7m9r: Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44

All present enzymatic activity of Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44:
3.4.23.16;

The structure of Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44, PDB code: 7m9r was solved by G.J.Lockbaum, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.53 / 1.89
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.909, 58.799, 61.637, 90, 90, 90
R / Rfree (%)	19.1 / 23.3

The binding sites of Fluorine atom in the Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44 (pdb code 7m9r). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44, PDB code: 7m9r:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44 within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:27.0 occ:1.00 F35 A:YUP101 0.0 27.0 1.0 C31 A:YUP101 1.4 19.8 1.0 HA A:ILE50 2.4 21.2 1.0 C32 A:YUP101 2.5 17.9 1.0 C30 A:YUP101 2.5 15.5 1.0 HG2 B:PRO81 2.6 35.9 1.0 H321 A:YUP101 2.7 21.5 1.0 H301 A:YUP101 2.7 18.6 1.0 HG3 B:PRO81 2.7 35.9 1.0 N A:ILE50 2.9 12.5 1.0 C A:GLY49 2.9 15.8 1.0 CG B:PRO81 3.0 29.8 1.0 CA A:ILE50 3.0 17.6 1.0 O A:GLY49 3.1 15.8 1.0 HD2 B:PRO81 3.2 28.1 1.0 HA2 A:GLY49 3.4 21.5 1.0 H A:ILE50 3.4 15.1 1.0 HB A:ILE50 3.6 22.7 1.0 CD B:PRO81 3.6 23.3 1.0 HG13 A:ILE50 3.6 26.9 1.0 CA A:GLY49 3.7 17.9 1.0 CB A:ILE50 3.8 18.8 1.0 C29 A:YUP101 3.9 14.6 1.0 C33 A:YUP101 3.9 16.3 1.0 HD3 B:PRO81 3.9 28.1 1.0 CG1 A:ILE50 4.2 22.3 1.0 C A:ILE50 4.3 19.7 1.0 HA3 A:GLY49 4.4 21.5 1.0 C34 A:YUP101 4.4 15.3 1.0 O A:HOH282 4.4 38.1 1.0 CB B:PRO81 4.4 32.2 1.0 H251 A:YUP101 4.5 21.0 1.0 HD11 B:ILE84 4.6 23.5 1.0 HB2 B:PRO81 4.6 38.7 1.0 N A:GLY49 4.7 17.0 1.0 H252 A:YUP101 4.7 21.0 1.0 HG12 A:ILE50 4.7 26.9 1.0 O A:ILE50 4.8 16.5 1.0 N B:PRO81 4.9 22.8 1.0 O08 A:YUP101 4.9 13.2 1.0 O A:HOH209 4.9 15.1 1.0 HB3 B:PRO81 4.9 38.7 1.0 O B:HOH194 5.0 36.2 1.0 O A:GLY48 5.0 23.5 1.0 OG1 B:THR80 5.0 21.3 1.0

Fluorine binding site 2 out of 2 in the Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44 within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:21.0 occ:1.00 F36 A:YUP101 0.0 21.0 1.0 C33 A:YUP101 1.4 16.3 1.0 C32 A:YUP101 2.5 17.9 1.0 C34 A:YUP101 2.5 15.3 1.0 H262 A:YUP101 2.5 25.7 1.0 H321 A:YUP101 2.7 21.5 1.0 H341 A:YUP101 2.7 18.5 1.0 HH12 B:ARG8 3.1 24.9 1.0 HH22 B:ARG8 3.1 24.4 1.0 HG21 B:VAL82 3.1 40.4 1.0 NH1 B:ARG8 3.2 20.7 1.0 H261 A:YUP101 3.2 25.7 1.0 NH2 B:ARG8 3.2 20.2 1.0 CZ B:ARG8 3.2 22.4 1.0 C26 A:YUP101 3.2 21.4 1.0 O A:HOH222 3.6 18.3 1.0 HH11 B:ARG8 3.6 24.9 1.0 HH21 B:ARG8 3.7 24.4 1.0 HG23 B:VAL82 3.7 40.4 1.0 H252 A:YUP101 3.8 21.0 1.0 CG2 B:VAL82 3.8 33.6 1.0 C31 A:YUP101 3.9 19.8 1.0 C29 A:YUP101 3.9 14.6 1.0 C25 A:YUP101 3.9 17.4 1.0 O B:HOH154 4.0 35.7 1.0 NE B:ARG8 4.0 21.1 1.0 O B:HOH134 4.0 43.0 1.0 HD22 B:LEU23 4.0 32.6 1.0 H251 A:YUP101 4.0 21.0 1.0 HB B:VAL82 4.1 26.3 1.0 O B:HOH194 4.2 36.2 1.0 HD3 B:ARG8 4.3 25.8 1.0 HE B:ARG8 4.3 25.4 1.0 C30 A:YUP101 4.4 15.5 1.0 HD21 B:LEU23 4.4 32.6 1.0 HG11 B:VAL82 4.5 39.7 1.0 CB B:VAL82 4.5 21.9 1.0 O27 A:YUP101 4.6 14.5 1.0 HG22 B:VAL82 4.6 40.4 1.0 O A:GLY27 4.6 14.5 1.0 CD2 B:LEU23 4.6 27.1 1.0 CD B:ARG8 4.7 21.4 1.0 HG2 B:PRO81 4.9 35.9 1.0 HD23 B:LEU23 4.9 32.6 1.0

G.J.Lockbaum, C.A.Schiffer. Hiv-1 Protease Wt (NL4-3) in Complex with LR4-44 To Be Published.