Brand  (β version)

PDB ID: 6H6R

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Ligands
Code Name Style Show Link
FUE 2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-B]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one PoSSuM
NA Sodium ion PoSSuM
ZN Zinc ion PoSSuM
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Structure summary

Code : 6H6R   PDBj   RCSB PDB   PDBe
Header : APOPTOSIS
Title : Fragment Derived XIAP inhibitor
Release Data : 2018-08-22
Compound :
mol_id molecule chains synonym
1 E3 ubiquitin-protein ligase XIAP A Baculoviral IAP repeat-containing protein 4,IAP-like protein,hILP,Inhibitor of apoptosis protein 3,hIAP3,RING-type E3 ubiquitin transferase XIAP,X-linked inhibitor of apoptosis protein,X-linked IAP
ec: 2.3.2.27
other_details: protein domain
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli BL21(DE3)  (taxid:469008)
gene: XIAP, API3, BIRC4, IAP3
Authors : Williams, P.A.
Keywords : inhibitor of apoptosis, caspase inhibitor zinc binding domain, APOPTOSIS
Exp. method : X-RAY DIFFRACTION ( 2.03 Å )
Citation :

A Fragment-Derived Clinical Candidate for Antagonism of X-Linked and Cellular Inhibitor of Apoptosis Proteins: 1-(6-[(4-Fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-1 H,2 H,3 H-pyrrolo[3,2- b]pyridin-1-yl)-2-[(2 R,5 R)-5-methyl-2-([(3R)-3-methylmorpholin-4-yl]methyl)piperazin-1-yl]ethan-1-one (ASTX660).

Johnson, C.N.,Ahn, J.S.,Buck, I.M.  et al.
(2018)  J. Med. Chem.  61 : 7314 - 7329

PubMed: 30091600
DOI: 10.1021/acs.jmedchem.8b00900

Reaction

Chain : A
UniProt : P98170 (XIAP_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
S-ubiquitinyl-[E2 ubiquitin-conjugating enzyme]-L-cysteine + [acceptor protein]-L-lysine = [E2 ubiquitin-conjugating enzyme]-L- cysteine + N(6)-ubiquitinyl-[acceptor protein]-L-lysine. 2.3.2.27 PubMed:19473982, PubMed:20154138, PubMed:21931591, PubMed:22304967, PubMed:22607974, PubMed:30026309
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