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 | |||
A1H6R Query on A1H6R | D [auth A], F [auth B] | (~{S})-[(7~{a}~{R})-2-cyclopentyl-5,6,7,7~{a}-tetrahydroimidazo[5,1-b][1,3]thiazol-3-yl]-cyclohexyl-methanol C17 H28 N2 O S HFSRQYZGWAJUJK-ZBFHGGJFSA-N |
Length ( ? ) | Angle ( ? ) |
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a = 84.623 | ¦Á = 90 |
b = 92.049 | ¦Â = 90 |
c = 132.253 | ¦Ă = 90 |
Software Name | Purpose |
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BUSTER | refinement |
XDS | data reduction |
XSCALE | data scaling |
PHASER | phasing |
Funding Organization | Location | Grant Number |
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Not funded | -- |