SAR and cellular potency optimization of novel heme-binding IDO1 inhibitors
Cren, S., Lotz, C., Mac Sweeney, A., Lange, R., Kimmerlin, T.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 |
Indoleamine 2,3-dioxygenase 1 | 418 | Homo sapiens | Mutation(s): 0  Gene Names: IDO1, IDO, INDO EC: 1.13.11.52 | ![]() | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P14902 (Homo sapiens) Explore P14902  Go to UniProtKB:  P14902 | |||||
PHAROS:  P14902 GTEx:  ENSG00000131203  | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | P14902 | ||||
Sequence AnnotationsExpand | |||||
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Ligands 2 Unique | |||||
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ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
HEM Query on HEM | C [auth A], E [auth B] | PROTOPORPHYRIN IX CONTAINING FE C34 H32 Fe N4 O4 KABFMIBPWCXCRK-RGGAHWMASA-L | |||
A1H6T (Subject of Investigation/LOI) Query on A1H6T | D [auth A], F [auth B] | (~{R})-(6-chloranylimidazo[1,5-a]pyridin-5-yl)-(1-phenyl-1,2,3-triazol-4-yl)methanol C16 H12 Cl N5 O CCHJFTLUGZUJFW-INIZCTEOSA-N |
Length ( ? ) | Angle ( ? ) |
---|---|
a = 84.245 | ¦Á = 90 |
b = 92.135 | ¦Â = 90 |
c = 132.329 | ¦Ă = 90 |
Software Name | Purpose |
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BUSTER | refinement |
autoPROC | data reduction |
XSCALE | data scaling |
PHASER | phasing |
Funding Organization | Location | Grant Number |
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Not funded | -- |