2025-12-20_00000238|ligand|9Q1P

Crystal Structure of WT HIV-1 Protease (NL4-3) with Inhibitor NR05-03; X-ray diffraction 1.87Å

Protein #1 99 residues (100% resolved)

Raw Sequence ...

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Canonical Sequence ...

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Non polymer #2 A1CNO

InChI=1S/C32H42F2N2O8S/c1-3-19(4-2)16-36(45(40,41)24-6-7-25-21(14-24)5-8-28(25)37)17-29(38)27(13-20-11-22(33)15-23(34)12-20)35-32(39)44-30-18-43-31-26(30)9-10-42-31/h6-7,11-12,14-15,19,26-31,37-38H,3-5,8-10,13,16-18H2,1-2H3,(H,35,39)/t26-,27-,28-,29+,30-,31+/m0/s1

InChI=1S/C32H42F2N2O8S/c1-3-19(4-2)16-36(45(40,41)24-6-7-25-21(14-24)5-8-28(25)37)17-29(38)27(13-20-11-22(33)15-23(34)12-20)35-32(39)44-30-18-43-31-26(30)9-10-42-31/h6-7,11-12,14-15,19,26-31,37-38H,3-5,8-10,13,16-18H2,1-2H3,(H,35,39)/t26-,27-,28-,29+,30-,31+/m0/s1

SMILES: CCC(CC)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)CC[C@@H]5O

CCC(CC)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)CC[C@@H]5O

Biounit #1 homo-dimer

Reference