Crystal structure of CLK3 in complex with macrocycle ODS2004070
Chaikuad, A., Benderitter, P., Hoflack, J., Denis, A., Knapp, S., Structural Genomics Consortium (SGC)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 |
Dual specificity protein kinase CLK3 | 360 | Homo sapiens | Mutation(s): 0  Gene Names: CLK3 EC: 2.7.12.1 | ||
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P49761 (Homo sapiens) Explore P49761  Go to UniProtKB:  P49761 | |||||
PHAROS:  P49761 GTEx:  ENSG00000179335  | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | P49761 | ||||
Sequence AnnotationsExpand | |||||
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Ligands 4 Unique | |||||
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ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
PQ5 (Subject of Investigation/LOI) Query on PQ5 | KA [auth B], U [auth A] | 7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid C17 H16 N4 O4 ZZVWSUCYWBUTCA-UHFFFAOYSA-N | |||
PO4 Query on PO4 | C [auth A], D [auth A], E [auth A], V [auth B], W [auth B] | PHOSPHATE ION O4 P NBIIXXVUZAFLBC-UHFFFAOYSA-K | |||
EDO Query on EDO | AA [auth B] BA [auth B] CA [auth B] DA [auth B] EA [auth B] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N | |||
NA Query on NA | JA [auth B], S [auth A], T [auth A] | SODIUM ION Na FKNQFGJONOIPTF-UHFFFAOYSA-N |
Length ( Å ) | Angle ( ˚ ) |
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a = 96.73 | α = 90 |
b = 131.36 | β = 107.8 |
c = 83.8 | γ = 90 |
Software Name | Purpose |
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REFMAC | refinement |
SCALA | data scaling |
PDB_EXTRACT | data extraction |
iMOSFLM | data reduction |
PHASER | phasing |