Structural determinants of Wee1 inhibitor selectivity
Squire, C.J., Baker, E.N., Dickson, J.M., Ivanovic, I., Smaill, J., Denny, W.A., Palmer, B., Thompson, A.To be published.
Experimental Data Snapshot
Starting Model: experimental
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Entity ID: 1 | |||||
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Molecule | Chains | Sequence Length | Organism | Details | Image |
Wee1-like protein kinase | 287 | Homo sapiens | Mutation(s): 0 Gene Names: wee1 EC: 2.7.10.2 | ||
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P30291 (Homo sapiens) Explore P30291 Go to UniProtKB: P30291 | |||||
PHAROS: P30291 GTEx: ENSG00000166483 | |||||
Entity Groups | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | P30291 | ||||
Sequence AnnotationsExpand | |||||
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Ligands 3 Unique | |||||
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ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
809 Query on 809 | C [auth A] | 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione C19 H15 Cl N2 O3 WHMQZCPGFZBLBG-UHFFFAOYSA-N | |||
GOL Query on GOL | D [auth A] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N | |||
CL Query on CL | B [auth A] | CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M |
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 69.659 | α = 90 |
b = 69.659 | β = 90 |
c = 157.279 | γ = 90 |
Software Name | Purpose |
---|---|
REFMAC | refinement |
MAR345 | data collection |
DENZO | data reduction |
SCALEPACK | data scaling |
REFMAC | phasing |