3G72: Renin

Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors. Determined by X-ray diffraction at 1.9 Å resolution. Released 30 Jun 2009.

Method: X-ray diffraction
Resolution: 1.9 Å
Organism: Homo sapiens
Chains: 2
Atoms: 5,885
Mol. weight: 76.43 kDa
Ligands: A6T, NAG
Released: 30 Jun 2009

Explore 3G72 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3G72 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: 14 helices, 33 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
β-strand	174-178	5	2
α-helix	183-185	3
β-strand	186-194	9	2
β-strand	195	1	6
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

Chain B: 15 helices, 31 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	143-149	7
β-strand	157-162	6	9
α-helix	163-165	3
β-strand	174-178	5	9
α-helix	183-185	3
β-strand	186-194	9	9
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	262-264	3
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	340	Homo sapiens	P00797 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>3G72_1 Renin (chains A, B)
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVY
HKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFM
LAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGG
SDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIE
KLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAI
HAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR

Ligands and cofactors

ID	Name	Formula	Copies
A6T	(1S,5R)-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
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
3SFC 2.1 Å, Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin…

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