4S1G: Renin

Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium. Determined by X-ray diffraction at 2.1 Å resolution. Released 25 Feb 2015.

Method: X-ray diffraction
Resolution: 2.1 Å
Organism: Homo sapiens
Chains: 2
Atoms: 5,499
Mol. weight: 75.83 kDa
Ligands: 43T, NAG
Released: 25 Feb 2015

Explore 4S1G in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4S1G contains 30 α-helices and 66 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: 15 helices, 32 β-strands

Element	Residues	Length	Sheet
β-strand	72	1	1
β-strand	74-78	5	2
β-strand	79-81	3	3
β-strand	85-87	3	3
β-strand	88-92	5	4
β-strand	97-104	8	4
β-strand	110-113	4	4
β-strand	114	1	5
α-helix	122-125	4
β-strand	130	1	5
α-helix	132-134	3
β-strand	139-149	11	4
β-strand	152-165	14	4
β-strand	168-179	12	4
α-helix	182-185	4
β-strand	192-195	4	4
α-helix	199-201	3
α-helix	203-205	3
α-helix	206-208	3
α-helix	209-215	7
β-strand	219	1	1
β-strand	223-228	6	2
α-helix	229-231	3
β-strand	240-244	5	2
α-helix	249-251	3
β-strand	252-260	9	2
β-strand	268-276	9	6
β-strand	280-282	3	6
β-strand	287-291	5	6
β-strand	298-300	3	6
α-helix	302-312	11
β-strand	315-316	2	7
β-strand	321-324	4	7
α-helix	325-330	6
α-helix	331-333	3
β-strand	334-338	5	6
β-strand	341-345	5	6
α-helix	347-350	4
β-strand	351	1	8
β-strand	361-363	3	7
β-strand	364	1	8
β-strand	366-368	3	6
α-helix	371-372	2
β-strand	379-381	3	6
α-helix	383-386	4
β-strand	389-394	6	2
β-strand	399-405	7	2

Chain B: 15 helices, 34 β-strands

Element	Residues	Length	Sheet
β-strand	72	1	9
β-strand	74-78	5	10
β-strand	79-81	3	11
β-strand	85-87	3	11
β-strand	88-92	5	12
β-strand	97-104	8	12
β-strand	110-113	4	12
β-strand	114	1	13
α-helix	122-126	5
β-strand	130	1	13
α-helix	132-134	3
β-strand	139-149	11	12
β-strand	152-165	14	12
β-strand	168-179	12	12
α-helix	182-185	4
β-strand	192-195	4	12
α-helix	199-201	3
α-helix	203-205	3
α-helix	206-208	3
α-helix	209-215	7
β-strand	219	1	9
β-strand	223-228	6	10
α-helix	229-231	3
β-strand	240-244	5	10
α-helix	249-251	3
β-strand	252-260	9	10
β-strand	261	1	14
β-strand	268-271	4	14
β-strand	273-276	4	15
β-strand	281-282	2	15
β-strand	287-291	5	14
β-strand	298-300	3	14
α-helix	302-312	11
β-strand	315-316	2	16
β-strand	321-324	4	16
α-helix	325-330	6
α-helix	332-333	2
β-strand	334-338	5	15
β-strand	341-345	5	15
α-helix	347-350	4
β-strand	351	1	17
β-strand	361-363	3	16
β-strand	364	1	17
β-strand	366-368	3	14
α-helix	371-372	2
β-strand	379-381	3	14
α-helix	383-388	6
β-strand	389-394	6	10
β-strand	399-405	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

>4S1G_1 Renin (chains A, B)
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVY
HKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFM
LAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGG
SDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIE
KLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAI
HAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR

Ligands and cofactors

ID	Name	Formula	Copies
43T	3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]m…	C24 H29 F N4 O2	2
NAG	2-acetamido-2-deoxy-beta-D-glucopyranose	C8 H15 N O6	2

Primary citation

Iminopyrimidinones: A novel pharmacophore for the development of orally active renin inhibitors. McKittrick, B.A., Caldwell, J.P., Bara, T. et al. Bioorg Med Chem Lett (2015) 25:1592-1596. DOI 10.1016/j.bmcl.2015.02.003 · 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
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

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