4E43: Protease

HIV protease (PR) dimer with acetate in exo site and peptide in active site. Determined by X-ray diffraction at 1.54 Å resolution. Released 30 May 2012.

Method: X-ray diffraction
Resolution: 1.54 Å
Organisms: Human immunodeficiency virus 1, unidentified
Chains: 3
Atoms: 1,877
Mol. weight: 23.78 kDa
Released: 30 May 2012

Explore 4E43 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4E43 contains 3 α-helices and 20 β-strands across 3 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: 2 helices, 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	32-33	2	2
β-strand	42-49	8	2
β-strand	52-66	15	2
β-strand	69-77	9	2
β-strand	84-85	2	2
α-helix	87-90	4
α-helix	91-93	3
β-strand	96-98	3	1

Chain B: 1 helix, 10 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	28	1	3
β-strand	32-33	2	3
β-strand	43-49	7	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

Chain C: 0 helices, 1 β-strand

Element	Residues	Length	Sheet
β-strand	5-6	2	3

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Protease	A, B	protein	99	Human immunodeficiency virus 1	P12499
Random peptide	C	protein	6	unidentified

Sequence of entity 1 (A, B), FASTA

>4E43_1 Protease (chains A, B)
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYD
QILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Sequence of entity 2 (C), FASTA

>4E43_2 Random peptide (chains C)
NLLQKK

Primary citation

Fragment-based screen against HIV protease. Perryman, A.L., Zhang, Q., Soutter, H.H. et al. Chem Biol Drug Des (2010) 75:257-268. DOI 10.1111/j.1747-0285.2009.00943.x · PubMed

Other PDB entries of the same protein (UniProt P12499), best resolution first:

4EJD 1.1 Å, HIV Protease (PR) dimer in closed form with pepstatin in active site and fragment 1F1 in…
3KFR 1.3 Å, HIV Protease (PR) dimer with inhibitor TL-3 bound and fragment 1F1 in the outside/top of…
4DQE 1.3 Å, Crystal Structure of (G16C/L38C) HIV-1 Protease in Complex with DRV
4DQB 1.5 Å, Crystal Structure of wild-type HIV-1 Protease in Complex with DRV
5AH7 1.55 Å, Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease…
2WKZ 1.7 Å, HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimic…
3KFN 1.77 Å, HIV Protease (PR) with inhibitor TL-3 and fragment hit 4D9 by soaking
3KFP 1.77 Å, HIV Protease (PR) with inhibitor TL-3 bound, and DMSOs in exo site
4DQH 1.79 Å, Crystal Structure of (R14C/E65C) HIV-1 Protease in complex with DRV
4EJK 1.79 Å, HIV Protease (PR) dimer in closed form with pepstatin in active site and fragment 1F1-N…
1HXW 1.8 Å, HIV-1 protease dimer complexed with a-84538
1PRO 1.8 Å, HIV-1 protease dimer complexed with a-98881

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