2IN6: Wee1 kinase complex with inhibitor PD311839

Wee1 kinase complex with inhibitor PD311839. Determined by X-ray diffraction at 1.9 Å resolution. Released 18 Sept 2007.

Method: X-ray diffraction
Resolution: 1.9 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,151
Mol. weight: 32.77 kDa
Ligands: 839
Released: 18 Sept 2007

Explore 2IN6 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

2IN6 contains 16 α-helices and 11 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: 16 helices, 11 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	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	384-394	11
α-helix	400-419	20
β-strand	422-423	2	3
α-helix	429-431	3
β-strand	432-434	3	2
β-strand	459-461	3	2
β-strand	468-469	2	3
α-helix	480-482	3
α-helix	485-488	4
α-helix	496-510	15
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

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Wee1-like protein kinase	A	protein	287	Homo sapiens	P30291 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>2IN6_1 Wee1-like protein kinase (chains A)
AEMKSRYTTEFHELEKIGSGEFGSVFKCVKRLDGCIYAIKRSKKPLAGSVDEQNALREVY
AHAVLGQHSHVVRYFSAWAEDDHMLIQNEYCNGGSLADAISENYRIMSYFKEAELKDLLL
QVGRGLRYIHSMSLVHMDIKPSNIFISRTSIPNAASEEGDEDDWASNKVMFKIGDLGHVT
RISSPQVEEGDSRFLANEVLQENYTHLPKADIFALALTVVCAAGAEPLPRNGDQWHEIRQ
GRLPRIPQVLSQEFTELLKVMIHPDPERRPSAMALVKHSVLLSASRK

Ligands and cofactors

ID	Name	Formula	Copies
839	3-(9-hydroxy-1,3-dioxo-4-phenyl-2,3-DIHYDROPYRROLO[3,4-c]carbazol-6(1H)-yl)prop…	C23 H16 N2 O5	1

Primary citation

Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases. Smaill, J.B., Baker, E.N., Booth, R.J. et al. Eur J Med Chem (2008) 43:1276-1296. DOI 10.1016/j.ejmech.2007.07.016 · PubMed

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

8BJU 1.53 Å, HUMAN WEE1 KINASE IN COMPLEX WITH INHIBITOR 1-[6-(1-Hydroxy-1-methyl-ethyl)-pyridin-2-yl]…
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…
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…

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