3OWN: Potent macrocyclic renin inhibitors

Potent macrocyclic renin inhibitors. Determined by X-ray diffraction at 2.0 Å resolution. Released 15 Dec 2010.

Method: X-ray diffraction
Resolution: 2.0 Å
Organism: Homo sapiens
Chains: 2
Atoms: 5,603
Mol. weight: 76.42 kDa
Ligands: 3OW, 3OX
Released: 15 Dec 2010

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

Secondary structure: helices and β-sheets

3OWN contains 30 α-helices and 67 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: 16 helices, 33 β-strands

Element	Residues	Length	Sheet
β-strand	3	1	1
β-strand	5-9	5	2
β-strand	10-12	3	3
β-strand	16-18	3	3
β-strand	19-23	5	4
β-strand	28-35	8	4
β-strand	41-44	4	4
β-strand	45	1	5
α-helix	53-57	5
β-strand	61	1	5
α-helix	63-65	3
β-strand	70-80	11	4
β-strand	83-96	14	4
β-strand	99-110	12	4
α-helix	113-116	4
β-strand	123-126	4	4
α-helix	130-132	3
α-helix	134-136	3
α-helix	137-139	3
α-helix	140-145	6
β-strand	150	1	1
β-strand	154-159	6	2
α-helix	160-162	3
β-strand	171-175	5	2
α-helix	180-182	3
β-strand	183-191	9	2
β-strand	192	1	6
β-strand	199-207	9	6
β-strand	210-213	4	6
β-strand	218-222	5	6
β-strand	229-231	3	6
α-helix	233-243	11
α-helix	245	1
β-strand	246-247	2	7
β-strand	252-255	4	7
α-helix	256-261	6
α-helix	263-264	2
β-strand	265-269	5	6
β-strand	272-276	5	6
α-helix	278-281	4
β-strand	282	1	8
β-strand	292-294	3	7
β-strand	295	1	8
β-strand	297-299	3	6
α-helix	302-303	2
β-strand	310-312	3	6
α-helix	314-317	4
β-strand	320-325	6	2
β-strand	330-336	7	2

Chain B: 14 helices, 34 β-strands

Element	Residues	Length	Sheet
β-strand	3	1	9
β-strand	5-9	5	10
β-strand	10-12	3	11
β-strand	16-18	3	11
β-strand	19-23	5	12
β-strand	28-35	8	12
β-strand	41-44	4	12
β-strand	45	1	13
α-helix	53-57	5
β-strand	61	1	13
α-helix	63-65	3
β-strand	70-80	11	12
β-strand	83-96	14	12
β-strand	99-110	12	12
α-helix	113-116	4
β-strand	123-126	4	12
α-helix	130-132	3
α-helix	134-136	3
α-helix	137-139	3
α-helix	140-145	6
β-strand	150	1	9
β-strand	154-159	6	10
α-helix	160-162	3
β-strand	171-175	5	10
α-helix	180-182	3
β-strand	183-191	9	10
β-strand	192	1	14
β-strand	199-202	4	14
β-strand	205-207	3	15
β-strand	210-213	4	15
β-strand	218-222	5	14
β-strand	229-231	3	14
α-helix	233-243	11
β-strand	246-247	2	16
β-strand	252-255	4	16
α-helix	256-261	6
α-helix	263-264	2
β-strand	265-269	5	15
β-strand	272-276	5	15
α-helix	278-281	4
β-strand	282	1	17
β-strand	292-294	3	16
β-strand	295	1	17
β-strand	297-299	3	14
β-strand	310-312	3	14
α-helix	314-319	6
β-strand	320-325	6	10
β-strand	330-336	7	10

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Renin	A, B	protein	341	Homo sapiens	P00797 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>3OWN_1 Renin (chains A, B)
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVY
HKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFM
LAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGG
SDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIE
KLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAI
HAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALARH

Ligands and cofactors

ID	Name	Formula	Copies
3OW	(2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4S,13S)-18-[methyl(methylsulfonyl)amino…	C37 H48 N4 O7 S	1
3OX	(2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4R,13S)-18-[methyl(methylsulfonyl)amino…	C37 H48 N4 O7 S	1

Water and common crystallization additives (NA, ACT) are not listed.

Primary citation

Design and synthesis of potent macrocyclic renin inhibitors. Sund, C., Belda, O., Wiktelius, D. et al. Bioorg Med Chem Lett (2011) 21:358-362. DOI 10.1016/j.bmcl.2010.10.140 · PubMed

Other PDB entries of the same protein (UniProt P00797 (AlphaFold model), which also has an AlphaFold model), best resolution first:

3K1W 1.5 Å, New Classes of Potent and Bioavailable Human Renin Inhibitors
1HRN 1.8 Å, High resolution crystal structures of recombinant human renin in complex with…
2G24 1.9 Å, Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
2IKO 1.9 Å, Crystal Structure of Human Renin Complexed with Inhibitor
3G72 1.9 Å, Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors
3KM4 1.9 Å, Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors
3G6Z 2.0 Å, Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors
3G70 2.0 Å, Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors
3GW5 2.0 Å, Crystal structure of human renin complexed with a novel inhibitor
4Q1N 2.09 Å, Structure-based design of 4-hydroxy-3,5-substituted piperidines as direct renin inhibitors
2G26 2.1 Å, Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
3SFC 2.1 Å, Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin…

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