3G70: Renin

Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors. Determined by X-ray diffraction at 2.0 Å resolution. Released 30 Jun 2009.

Method: X-ray diffraction
Resolution: 2.0 Å
Organism: Homo sapiens
Chains: 2
Atoms: 5,706
Mol. weight: 76.7 kDa
Ligands: A5T, NAG
Released: 30 Jun 2009

Explore 3G70 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3G70 contains 29 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: 16 helices, 32 β-strands

Element	Residues	Length	Sheet
β-strand	6	1	1
β-strand	8-12	5	2
β-strand	13-15	3	3
β-strand	19-21	3	3
β-strand	22-26	5	4
β-strand	31-38	8	4
β-strand	44-47	4	4
β-strand	48	1	5
α-helix	56-59	4
β-strand	64	1	5
α-helix	66-68	3
β-strand	73-83	11	4
β-strand	86-99	14	4
β-strand	102-113	12	4
α-helix	119-121	3
β-strand	126-129	4	4
α-helix	133-135	3
α-helix	137-139	3
α-helix	140-142	3
α-helix	143-148	6
β-strand	153	1	1
β-strand	157-162	6	2
α-helix	163-165	3
β-strand	174-178	5	2
α-helix	183-185	3
β-strand	186-194	9	2
β-strand	202-210	9	6
β-strand	213-216	4	6
β-strand	221-225	5	6
β-strand	232-234	3	6
α-helix	236-246	11
β-strand	249-250	2	7
β-strand	255-258	4	7
α-helix	259-264	6
α-helix	266-267	2
β-strand	268-272	5	6
β-strand	275-279	5	6
α-helix	281-284	4
β-strand	285	1	8
β-strand	295-297	3	7
β-strand	298	1	8
β-strand	300-302	3	6
α-helix	305-306	2
β-strand	313-315	3	6
α-helix	317-322	6
β-strand	323-328	6	2
β-strand	333-339	7	2
α-helix	340	1

Chain B: 13 helices, 32 β-strands

Element	Residues	Length	Sheet
β-strand	8-12	5	9
β-strand	13-15	3	10
β-strand	19-21	3	10
β-strand	22-26	5	11
β-strand	31-38	8	11
β-strand	44-47	4	11
β-strand	48	1	12
α-helix	56-59	4
β-strand	64	1	12
α-helix	66-68	3
β-strand	73-83	11	11
β-strand	86-99	14	11
β-strand	102-113	12	11
α-helix	119-121	3
β-strand	126-129	4	11
α-helix	133-135	3
α-helix	137-139	3
α-helix	140-142	3
α-helix	143-150	8
β-strand	157-162	6	9
β-strand	174-178	5	9
β-strand	186-194	9	9
β-strand	195	1	13
β-strand	202-205	4	13
β-strand	208-210	3	14
β-strand	213-216	4	14
β-strand	221-225	5	13
β-strand	232-234	3	13
α-helix	236-246	11
β-strand	249-250	2	15
β-strand	255-258	4	15
α-helix	259-264	6
α-helix	266-267	2
β-strand	268-272	5	14
β-strand	275-279	5	14
α-helix	281-284	4
β-strand	285	1	16
β-strand	295-297	3	15
β-strand	298	1	16
β-strand	300-302	3	13
α-helix	305-306	2
β-strand	313-315	3	13
α-helix	317-322	6
β-strand	323-328	6	9
β-strand	333-339	7	9

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

>3G70_1 Renin (chains A, B)
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVY
HKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFM
LAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGG
SDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIE
KLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAI
HAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALARH

Ligands and cofactors

ID	Name	Formula	Copies
A5T	(1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2…	C33 H32 Cl3 F2 N3 O2	2
NAG	2-acetamido-2-deoxy-beta-D-glucopyranose	C8 H15 N O6	2

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

Primary citation

Design and Preparation of Potent, Nonpeptidic, Bioavailable Renin Inhibitors. Bezencon, O., Bur, D., Weller, T. et al. J Med Chem (2009) 52:3689-3702. DOI 10.1021/jm900022f · 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
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
3SFC 2.1 Å, Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin…

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