4Q1N: Renin

Structure-based design of 4-hydroxy-3,5-substituted piperidines as direct renin inhibitors. Determined by X-ray diffraction at 2.09 Å resolution. Released 6 Aug 2014.

Method: X-ray diffraction
Resolution: 2.09 Å
Organism: Homo sapiens
Chains: 2
Atoms: 5,752
Mol. weight: 76.26 kDa
Ligands: 2Y9, PO4, NAG
Released: 6 Aug 2014

Explore 4Q1N in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4Q1N contains 28 α-helices and 64 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: 14 helices, 32 β-strands

Element	Residues	Length	Sheet
β-strand	0	1	1
β-strand	2-6	5	2
β-strand	7-9	3	3
β-strand	13-20	8	3
β-strand	25-32	8	3
β-strand	38-41	4	3
β-strand	42	1	4
α-helix	48-51	4
β-strand	56	1	4
α-helix	58-60	3
β-strand	65-75	11	3
β-strand	78-91	14	3
β-strand	94-106	12	3
α-helix	109-112	4
β-strand	119-122	4	3
α-helix	126-128	3
α-helix	130-132	3
α-helix	133-135	3
α-helix	136-142	7
β-strand	146	1	1
β-strand	150-155	6	2
β-strand	163-167	5	2
α-helix	172-174	3
β-strand	175-183	9	2
β-strand	191-194	4	5
β-strand	196-199	4	6
β-strand	202-205	4	6
β-strand	210-214	5	5
β-strand	221-223	3	5
α-helix	225-235	11
β-strand	238-239	2	7
β-strand	245-248	4	7
α-helix	249-254	6
α-helix	255-257	3
β-strand	258-262	5	6
β-strand	265-269	5	6
α-helix	271-274	4
β-strand	275	1	8
β-strand	281D-283	3	7
β-strand	284	1	8
β-strand	286-288	3	5
α-helix	291-292	2
β-strand	299-301	3	5
α-helix	303-308	6
β-strand	309-314	6	2
β-strand	319-325	7	2

Chain B: 14 helices, 32 β-strands

Element	Residues	Length	Sheet
β-strand	0	1	9
β-strand	2-6	5	10
β-strand	7-9	3	11
β-strand	13-20	8	11
β-strand	25-32	8	11
β-strand	38-41	4	11
β-strand	42	1	12
α-helix	49-52	4
β-strand	56	1	12
α-helix	58-60	3
β-strand	65-75	11	11
β-strand	78-91	14	11
β-strand	94-106	12	11
α-helix	109-112	4
β-strand	119-122	4	11
α-helix	126-128	3
α-helix	130-132	3
α-helix	133-135	3
α-helix	136-142	7
β-strand	146	1	9
β-strand	150-155	6	10
β-strand	163-167	5	10
α-helix	172-174	3
β-strand	175-183	9	10
β-strand	191-194	4	13
β-strand	196-199	4	14
β-strand	202-205	4	14
β-strand	210-214	5	13
β-strand	221-223	3	13
α-helix	225-235	11
β-strand	238-239	2	15
β-strand	245-248	4	15
α-helix	249-254	6
α-helix	256-257	2
β-strand	258-262	5	14
β-strand	265-269	5	14
α-helix	271-274	4
β-strand	275	1	16
β-strand	281D-283	3	15
β-strand	284	1	16
β-strand	286-288	3	13
α-helix	291-292	2
β-strand	299-301	3	13
α-helix	303-308	6
β-strand	309-314	6	10
β-strand	319-325	7	10

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Renin	A, B	protein	340	Homo sapiens	P00797 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>4Q1N_1 Renin (chains A, B)
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVY
HKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFM
LAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGG
SDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIE
KLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAI
HAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR

Ligands and cofactors

ID	Name	Formula	Copies
2Y9	(3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-…	C26 H42 N4 O4	2
PO4	Phosphate ion	O4 P	1
NAG	2-acetamido-2-deoxy-beta-D-glucopyranose	C8 H15 N O6	2

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

Primary citation

Structure-based design of substituted piperidines as a new class of highly efficacious oral direct Renin inhibitors. Ehara, T., Irie, O., Kosaka, T. et al. ACS Med Chem Lett (2014) 5:787-792. DOI 10.1021/ml500137b · 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
3OWN 2.0 Å, Potent macrocyclic 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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