7K2E: Kelch domain of human KEAP1

Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[GDEETGE]. Determined by X-ray diffraction at 2.03 Å resolution. Released 7 Apr 2021.

Method: X-ray diffraction
Resolution: 2.03 Å
Organism: Homo sapiens
Chains: 3
Atoms: 4,490
Mol. weight: 66.75 kDa
Released: 7 Apr 2021

Explore 7K2E in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

7K2E contains 11 α-helices and 86 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: 5 helices, 44 β-strands

Element	Residues	Length	Sheet
β-strand	329-331	3	1
β-strand	334	1	2
β-strand	338	1	2
β-strand	339	1	3
β-strand	342-345	4	1
β-strand	352-354	3	1
α-helix	356-358	3
β-strand	362	1	3
β-strand	363	1	4
β-strand	366-370	5	5
β-strand	373-377	5	5
β-strand	380-383	4	4
β-strand	386-389	4	4
β-strand	393-397	5	5
β-strand	402-406	5	5
α-helix	407-409	3
β-strand	414	1	6
β-strand	417-421	5	7
β-strand	424-428	5	7
β-strand	431-432	2	6
β-strand	435-436	2	6
β-strand	440-444	5	7
β-strand	449-452	4	7
α-helix	454-456	3
β-strand	461	1	8
β-strand	464-468	5	9
β-strand	471-475	5	9
β-strand	478	1	8
β-strand	483	1	8
β-strand	487-491	5	9
β-strand	496-499	4	9
α-helix	501-503	3
β-strand	508	1	10
β-strand	511-515	5	11
β-strand	518-522	5	11
β-strand	525	1	10
β-strand	530	1	10
β-strand	534-538	5	11
β-strand	543-547	5	11
α-helix	548-550	3
β-strand	555	1	12
β-strand	558-562	5	13
β-strand	565-569	5	13
β-strand	572	1	12
β-strand	577	1	12
β-strand	580-585	6	13
β-strand	590-596	7	13
β-strand	602	1	2
β-strand	605-607	3	1

Chain B: 6 helices, 42 β-strands

Element	Residues	Length	Sheet
β-strand	326-331	6	14
β-strand	334-335	2	15
β-strand	337-338	2	15
β-strand	342-345	4	14
β-strand	352-354	3	14
α-helix	356-358	3
β-strand	363	1	16
β-strand	366-370	5	17
β-strand	373-377	5	17
β-strand	380-381	2	16
β-strand	388-389	2	16
β-strand	393-397	5	17
β-strand	402-405	4	17
α-helix	407-409	3
β-strand	414	1	18
β-strand	417-421	5	19
β-strand	424-428	5	19
β-strand	431-432	2	18
β-strand	435-436	2	18
β-strand	440-444	5	19
β-strand	449-453	5	19
α-helix	454-456	3
β-strand	461	1	20
β-strand	464-468	5	21
β-strand	471-475	5	21
β-strand	478	1	20
β-strand	483	1	20
β-strand	487-491	5	21
β-strand	496-499	4	21
α-helix	501-503	3
β-strand	508	1	22
β-strand	511-515	5	23
β-strand	518-522	5	23
β-strand	525	1	22
β-strand	530	1	22
β-strand	534-538	5	23
β-strand	543-547	5	23
α-helix	548-550	3
β-strand	555	1	24
β-strand	558-562	5	25
β-strand	565-569	5	25
β-strand	572	1	24
β-strand	577	1	24
β-strand	580-585	6	25
β-strand	590-596	7	25
β-strand	602	1	15
β-strand	605-610	6	14
α-helix	611-613	3

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Kelch-like ECH-associated protein 1	A, B	protein	301	Homo sapiens	Q14145 (AlphaFold model)
Gly-asp-glu-glu-thr-gly-glu	P	protein	7	Homo sapiens	Q16236 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>7K2E_1 Kelch-like ECH-associated protein 1 (chains A, B)
VGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNS
PDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERY
EPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAM
NTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVATATWTFVAPMKHRRSALGITVHQ
GRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPSRKQIDQQNCT
C

Sequence of entity 2 (P), FASTA

>7K2E_2 GLY-ASP-GLU-GLU-THR-GLY-GLU (chains P)
GDEETGE

Primary citation

Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning. Ortet, P.C., Muellers, S.N., Viarengo-Baker, L.A. et al. J Am Chem Soc (2021) 143:3779-3793. DOI 10.1021/jacs.0c09799 · PubMed

Other PDB entries of the same protein (UniProt Q14145 (AlphaFold model), which also has an AlphaFold model), best resolution first:

8XGK 1.32 Å, Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2…
1ZGK 1.35 Å, 1.35 angstrom structure of the Kelch domain of Keap1
8XGV 1.42 Å, Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2…
6TYM 1.42 Å, KEAP1 Kelch domain in complex with Compound 9
9KVW 1.44 Å, Crystal Structures of Keap1-compound complexes
8IXS 1.48 Å, Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for…
2FLU 1.5 Å, Crystal Structure of the Kelch-Neh2 Complex
8IVR 1.5 Å, Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for…
9R1Z 1.5 Å, Keap1 - inhibitor complex - 3
8PKW 1.54 Å, Kelch domain of KEAP1 in complex with a ortho-dimethylbenzene linked cyclic peptide 5…
8PKV 1.55 Å, Kelch domain of KEAP1 in complex with a ortho-dimethylbenzene linked cyclic peptide 4…
9M24 1.57 Å, Crystal Structure of kelch domain of human KEAP1 in complex with CH7450924

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