8BJU: HUMAN WEE1 KINASE

HUMAN WEE1 KINASE IN COMPLEX WITH INHIBITOR 1-[6-(1-Hydroxy-1-methyl-ethyl)-pyridin-2-yl]-2-(2-methoxy-phenyl)-6-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one. Determined by X-ray diffraction at 1.53 Å resolution. Released 31 May 2023.

Method: X-ray diffraction
Resolution: 1.53 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,333
Mol. weight: 32.74 kDa
Ligands: QT9
Released: 31 May 2023

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

Secondary structure: helices and β-sheets

8BJU contains 18 α-helices and 12 β-strands across 1 chain. 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: 18 helices, 12 β-strands

Element	Residues	Length	Sheet
α-helix	294-298	5
β-strand	299-308	10	1
β-strand	311-318	8	1
β-strand	324-331	8	1
α-helix	332-334	3
α-helix	338-352	15
β-strand	359	1	2
α-helix	360-361	2
β-strand	362-368	7	1
β-strand	371-377	7	1
β-strand	383	1	2
α-helix	384-393	10
α-helix	400-419	20
β-strand	422-423	2	3
α-helix	429-431	3
β-strand	432-435	4	2
β-strand	458-461	4	2
α-helix	464-466	3
β-strand	468-469	2	3
β-strand	472	1	3
α-helix	485-488	4
α-helix	495-510	16
α-helix	513-517	5
α-helix	520-527	8
α-helix	530-533	4
α-helix	540-549	10
α-helix	554-556	3
α-helix	558-559	2
α-helix	560-564	5
α-helix	567-570	4

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Wee1-like protein kinase	A	protein	285	Homo sapiens	P30291 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>8BJU_1 Wee1-like protein kinase (chains A)
MKSRYTTEFHELEKIGSGEFGSVFKCVKRLDGCIYAIKRSKKPLAGSVDEQNALREVYAH
AVLGQHSHVVRYFSAWAEDDHMLIQNEYCNGGSLADAISENYRIMSYFKEAELKDLLLQV
GRGLRYIHSMSLVHMDIKPSNIFISRTSIPNAASEEGDEDDWASNKVMFKIGDLGHVTRI
SSPQVEEGDSRFLANEVLQENYTHLPKADIFALALTVVCAAGAEPLPRNGDQWHEIRQGR
LPRIPQVLSQEFTELLKVMIHPDPERRPSAMALVKHSVLLSASRK

Ligands and cofactors

ID	Name	Formula	Copies
QT9	2-(2-methoxyphenyl)-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-(2-oxidany…	C31 H34 N8 O3	1

Primary citation

Selective Wee1 Inhibitors Led to Antitumor Activity In Vitro and Correlated with Myelosuppression. Guler, S., DiPoto, M.C., Crespo, A. et al. ACS Med Chem Lett (2023) 14:566-576. DOI 10.1021/acsmedchemlett.2c00481 · PubMed

Other PDB entries of the same protein (UniProt P30291 (AlphaFold model), which also has an AlphaFold model), best resolution first:

9D0S 1.64 Å, Crystal structure of human Wee1 kinase domain in complex with inhibitor
9TG7 1.68 Å, Crystal structure of beta-TrCP bound by monophosphorylated WEE1 degron peptide
1X8B 1.81 Å, Structure of human Wee1A kinase: kinase domain complexed with inhibitor PD0407824
5VD8 1.85 Å, Crystal structure of human WEE1 kinase domain in complex with RAC-IV-099, a MK1775…
5VD9 1.87 Å, Crystal structure of human WEE1 kinase domain in complex with RAC-IV-097, a MK1775…
2IN6 1.9 Å, Wee1 kinase complex with inhibitor PD311839
5V5Y 1.9 Å, Crystal structure of human WEE1 kinase domain in complex with MK1775
5VC5 1.93 Å, Crystal structure of human WEE1 kinase domain in complex with PD-166285
9D0Q 1.96 Å, Crystal structure of human Wee1 kinase domain in complex with inhibitor
5VC3 1.97 Å, Crystal structure of human WEE1 kinase domain in complex with bosutinib
5VC6 2.0 Å, crystal structure of human WEE1 kinase domain in complex with PHA-848125
5VD4 2.02 Å, Crystal structure of human WEE1 kinase domain in complex with rac-IV-016, a MK1775…

Browse structure collections

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