3KM4: Renin

Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors. Determined by X-ray diffraction at 1.9 Å resolution. Released 12 Jan 2010.

Method: X-ray diffraction
Resolution: 1.9 Å
Organism: Homo sapiens
Chains: 2
Atoms: 5,815
Mol. weight: 76.61 kDa
Ligands: NAG, 22X
Released: 12 Jan 2010

Explore 3KM4 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3KM4 contains 29 α-helices and 63 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, 31 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	19-26	8	3
β-strand	31-38	8	3
β-strand	44-47	4	3
β-strand	48	1	4
α-helix	56-60	5
β-strand	64	1	4
α-helix	66-68	3
β-strand	73-83	11	3
β-strand	86-99	14	3
β-strand	102-113	12	3
α-helix	116-119	4
β-strand	126-129	4	3
α-helix	133-135	3
α-helix	137-139	3
α-helix	140-142	3
α-helix	143-150	8
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	5
β-strand	213-216	4	5
β-strand	221-225	5	5
β-strand	232-234	3	5
α-helix	236-246	11
β-strand	249-250	2	6
β-strand	255-258	4	6
α-helix	262-264	3
α-helix	266-267	2
β-strand	268-272	5	5
β-strand	275-279	5	5
α-helix	281-284	4
β-strand	285	1	7
β-strand	295-297	3	6
β-strand	298	1	7
β-strand	300-302	3	5
α-helix	305-306	2
β-strand	313-315	3	5
α-helix	317-320	4
β-strand	323-328	6	2
β-strand	333-339	7	2

Chain B: 14 helices, 32 β-strands

Element	Residues	Length	Sheet
β-strand	6	1	8
β-strand	8-12	5	9
β-strand	13-15	3	10
β-strand	19-26	8	10
β-strand	31-38	8	10
β-strand	44-47	4	10
β-strand	48	1	11
α-helix	56-60	5
β-strand	64	1	11
α-helix	66-68	3
β-strand	73-83	11	10
β-strand	86-99	14	10
β-strand	102-113	12	10
α-helix	116-119	4
β-strand	126-129	4	10
α-helix	133-135	3
α-helix	137-139	3
α-helix	140-142	3
α-helix	143-149	7
β-strand	153	1	8
β-strand	157-162	6	9
β-strand	174-178	5	9
α-helix	183-185	3
β-strand	186-194	9	9
β-strand	202-205	4	12
β-strand	208-210	3	13
β-strand	213-216	4	13
β-strand	221-225	5	12
β-strand	232-234	3	12
α-helix	236-246	11
β-strand	249-250	2	14
β-strand	255-258	4	14
α-helix	262-264	3
α-helix	266-267	2
β-strand	268-272	5	13
β-strand	275-279	5	13
α-helix	281-284	4
β-strand	285	1	15
β-strand	295-297	3	14
β-strand	298	1	15
β-strand	300-302	3	12
α-helix	305-306	2
β-strand	313-315	3	12
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	337	Homo sapiens	P00797 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>3KM4_1 Renin (chains A, B)
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKL
FDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAE
FDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDP
QHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLM
EALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAM
DIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR

Ligands and cofactors

ID	Name	Formula	Copies
NAG	2-acetamido-2-deoxy-beta-D-glucopyranose	C8 H15 N O6	1
22X	(3R)-3-[(1S)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-{(1S)-2-cyclo…	C28 H45 Cl N4 O3	4

Primary citation

Optimization of orally bioavailable alkyl amine renin inhibitors. Xu, Z., Cacatian, S., Yuan, J. et al. Bioorg Med Chem Lett (2010) 20:694-699. DOI 10.1016/j.bmcl.2009.11.066 · 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
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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