3TOH: HIV-1 Protease - Epoxydic Inhibitor Complex

HIV-1 Protease - Epoxydic Inhibitor Complex (pH 9 - Orthorombic Crystal form P212121). Determined by X-ray diffraction at 1.12 Å resolution. Released 15 Aug 2012.

Method: X-ray diffraction
Resolution: 1.12 Å
Organism: Human immunodeficiency virus type 1 (BRU ISOLATE)
Chains: 2
Atoms: 1,777
Mol. weight: 22.25 kDa
Ligands: 079
Released: 15 Aug 2012

Explore 3TOH in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3TOH contains 2 α-helices and 18 β-strands across 2 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 1 helix, 9 β-strands

Element	Residues	Length	Sheet
β-strand	2-3	2	1
β-strand	10-15	6	2
β-strand	18-24	7	2
β-strand	32-34	3	2
β-strand	43-49	7	2
β-strand	52-66	15	2
β-strand	69-78	10	2
β-strand	84-85	2	2
α-helix	87-90	4
β-strand	96-98	3	1

Chain B: 1 helix, 9 β-strands

Element	Residues	Length	Sheet
β-strand	2-3	2	1
β-strand	10-15	6	3
β-strand	18-24	7	3
β-strand	32-33	2	3
β-strand	42-49	8	3
β-strand	52-66	15	3
β-strand	69-77	9	3
β-strand	84-85	2	3
α-helix	87-90	4
β-strand	96-98	3	1

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Gag-Pol polyprotein	A, B	protein	99	Human immunodeficiency virus type 1 (BRU ISOLATE)	P03367

Sequence of entity 1 (A, B), FASTA

>3TOH_1 Gag-Pol polyprotein (chains A, B)
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYD
QIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

Ligands and cofactors

ID	Name	Formula	Copies
079	(S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(…	C31 H39 N3 O5	1

Water and common crystallization additives (DMS) are not listed.

Primary citation

Developing HIV-1 Protease Inhibitors through Stereospecific Reactions in Protein Crystals. Olajuyigbe, F.M., Demitri, N., De Zorzi, R. et al. Molecules (2016) 21. DOI 10.3390/molecules21111458 · PubMed

Other PDB entries of the same protein (UniProt P03367), best resolution first:

5YOK 0.85 Å, Structure of HIV-1 Protease in Complex with Inhibitor KNI-1657
3A2O 0.88 Å, Crystal Structure of HIV-1 Protease Complexed with KNI-1689
3FX5 0.93 Å, Structure of HIV-1 Protease in Complex with Potent Inhibitor KNI-272 Determined by High…
3DJK 1.0 Å, Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-0255A
1NH0 1.03 Å, 1.03 A structure of HIV-1 protease: inhibitor binding inside and outside the active site
3NDX 1.03 Å, HIV-1 Protease Saquinavir:Ritonavir 1:50 complex structure
3BVA 1.05 Å, Cystal structure of HIV-1 Active Site Mutant D25N and p2-NC analog inhibitor
4HE9 1.06 Å, Crystal Structure of HIV-1 protease mutants I54M complexed with inhibitor GRL-0519
3DK1 1.07 Å, Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-0105A
2QD7 1.11 Å, HIV-1 Protease Mutant V82A with potent Antiviral inhibitor GRL-98065
8FUJ 1.12 Å, HIV-1 wild type protease with GRL-03419A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyr…
7TO5 1.13 Å, HIV-1 wild type protease with GRL-05816A, with C-4 substituted cyclohexane-fused…

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