8H7B: Human mcl1 kinase domain

The crystal structure of human mcl1 kinase domain in complex with MCL1-M-EBA. Determined by X-ray diffraction at 1.46 Å resolution. Released 22 Feb 2023.

Method: X-ray diffraction
Resolution: 1.46 Å
Organism: Homo sapiens
Chains: 2
Atoms: 2,669
Mol. weight: 36.01 kDa
Ligands: QHR
Released: 22 Feb 2023

Explore 8H7B in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

8H7B contains 17 α-helices and 0 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: 9 helices, 0 β-strands

Element	Residues	Length
α-helix	173-191	19
α-helix	198-199	2
α-helix	204-223	20
α-helix	225-234	10
α-helix	240-255	16
α-helix	261-280	20
α-helix	284-286	3
α-helix	287-308	22
α-helix	311-318	8

Chain B: 8 helices, 0 β-strands

Element	Residues	Length
α-helix	173-191	19
α-helix	204-223	20
α-helix	225-234	10
α-helix	240-255	16
α-helix	261-280	20
α-helix	284-286	3
α-helix	287-308	22
α-helix	311-319	9

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Induced myeloid leukemia cell differentiation protein Mcl-1	A, B	protein	152	Homo sapiens	Q07820 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>8H7B_1 Induced myeloid leukemia cell differentiation protein Mcl-1 (chains A, B)
SDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQG
MLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPL
AESITDVLVRTKRDWLVKQRGWDGFVEFFHVE

Ligands and cofactors

ID	Name	Formula	Copies
QHR	7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-y…	C37 H32 N4 O4	2

Primary citation

2-Ethynylbenzaldehyde-Based, Lysine-Targeting Irreversible Covalent Inhibitors for Protein Kinases and Nonkinases. Chen, P., Tang, G., Zhu, C. et al. J Am Chem Soc (2023). DOI 10.1021/jacs.2c11595 · PubMed

Other PDB entries of the same protein (UniProt Q07820 (AlphaFold model), which also has an AlphaFold model), best resolution first:

8VJP 1.13 Å, Histidine-covalent stapled alpha-helical peptide (155H1) targeting hMcl-1
9PQ7 1.24 Å, MBP-Mcl1 in complex with ligand 21b
9PQ5 1.28 Å, MBP-Mcl1 in complex with ligand 8
6UDV 1.35 Å, X-ray co-crystal structure of compound 3 bound to human Mcl-1
9UGP 1.39 Å, Crystal structure of MCL-1 in complex with HRK BH3
8G3S 1.4 Å, MBP-Mcl1 in complex with ligand 11
5W89 1.42 Å, Crystal structure of human Mcl-1 in complex with modified Bim BH3 peptide SAH-MS1-18
5C3F 1.43 Å, Crystal structure of Mcl-1 bound to BID-MM
8G3X 1.46 Å, MBP-Mcl1 in complex with ligand 32
8SVY 1.47 Å, MBP-Mcl1 in complex with ligand 10
6OQD 1.48 Å, Crystal structure of Mcl1 with inhibitor 8
5FC4 1.5 Å, Mcl-1 complexed with small molecule inhibitor

Browse structure collections

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