3Q4B: Clinically Useful Alkyl Amine Renin Inhibitors

Clinically Useful Alkyl Amine Renin Inhibitors. Determined by X-ray diffraction at 2.19 Å resolution. Released 30 Nov 2011.

Method: X-ray diffraction
Resolution: 2.19 Å
Organism: Homo sapiens
Chains: 2
Atoms: 5,480
Mol. weight: 76.02 kDa
Ligands: RX5, NAG
Released: 30 Nov 2011

Explore 3Q4B in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3Q4B contains 28 α-helices and 68 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: 13 helices, 33 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	13-15	3	3
β-strand	16-20	5	4
β-strand	25-32	8	4
β-strand	38-41	4	4
β-strand	42	1	5
α-helix	48-51	4
β-strand	56	1	5
α-helix	58-60	3
β-strand	65-74	10	4
β-strand	79-91	13	4
β-strand	94-106	12	4
α-helix	109-112	4
β-strand	119-122	4	4
α-helix	126-128	3
α-helix	130-132	3
α-helix	136-142	7
β-strand	146	1	1
β-strand	150-155	6	2
α-helix	156-158	3
β-strand	163-167	5	2
β-strand	175-183	9	2
β-strand	191-194	4	6
β-strand	196-199	4	7
β-strand	205	1	7
β-strand	210-214	5	6
β-strand	221-223	3	6
α-helix	225-235	11
β-strand	238-239	2	8
β-strand	245-248	4	8
α-helix	252-254	3
α-helix	256-257	2
β-strand	258-262	5	7
β-strand	265-269	5	7
α-helix	271-274	4
β-strand	275	1	9
β-strand	281D-283	3	8
β-strand	284	1	9
β-strand	286-288	3	6
α-helix	291-292	2
β-strand	299-301	3	6
α-helix	303-306	4
β-strand	309-314	6	2
β-strand	319-325	7	2

Chain B: 15 helices, 35 β-strands

Element	Residues	Length	Sheet
β-strand	0	1	10
β-strand	2-6	5	11
β-strand	7-9	3	12
β-strand	13-15	3	12
β-strand	16-20	5	13
β-strand	25-32	8	13
β-strand	38-41	4	13
β-strand	42	1	14
α-helix	48-52	5
β-strand	56	1	14
β-strand	65	1	13
β-strand	70-75	6	13
β-strand	78-91	14	13
β-strand	94-106	12	13
α-helix	109-112	4
β-strand	119-122	4	13
α-helix	126-128	3
α-helix	130-132	3
α-helix	133-135	3
α-helix	136-141	6
β-strand	146	1	10
β-strand	150-155	6	11
α-helix	156-158	3
β-strand	163-167	5	11
β-strand	175	1	15
α-helix	179	1
β-strand	180-183	4	11
β-strand	191-199	9	16
β-strand	202-205	4	16
β-strand	210-214	5	16
β-strand	221-223	3	16
α-helix	225-235	11
β-strand	238-239	2	17
β-strand	245-248	4	17
α-helix	249-254	6
α-helix	256-257	2
β-strand	258-262	5	16
β-strand	265-269	5	16
α-helix	270	1
α-helix	271-274	4
β-strand	275	1	18
β-strand	281D-283	3	17
β-strand	284	1	18
β-strand	286-288	3	16
α-helix	291-292	2
β-strand	299-301	3	16
α-helix	303-308	6
β-strand	309-314	6	11
β-strand	319-324	6	11
β-strand	325	1	15

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

>3Q4B_1 Renin (chains A, B)
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVY
HKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFM
LAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGG
SDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIE
KLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAI
HAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR

Ligands and cofactors

ID	Name	Formula	Copies
RX5	methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-tetrahydr…	C26 H41 Cl N4 O5	2
NAG	2-acetamido-2-deoxy-beta-D-glucopyranose	C8 H15 N O6	1

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

Primary citation

Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility. Jia, L., Simpson, R.D., Yuan, J. et al. ACS Med Chem Lett (2011) 2:747-751. DOI 10.1021/ml200137x · 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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