Structure of PDB 4n14 Chain A Binding Site BS01

Receptor Information
>4n14 Chain A (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CRYIPSLPDRILDAPEIRNDYYLNLVDWSSGNVLAVALDNSVYLWSASSG
DILQLLQMEQPGEYISSVAWIKEGNYLAVGTSSAEVQLWDVQQQKRLRNM
TSHSARVGSLSWNSYILSSGSRSGHIHHHDVRVAEHHVATLSGHSQEVCG
LRWAPDGRHLASGGNDNLVNVWPSAPGEGGWVPLQTFTQHQGAVKAVAWC
PWQSNVLATGGGTSDRHIRIWNVCSGACLSAVDAHSQVCSILWSPHYKEL
ISGHGFAQNQLVIWKYPTMAKVAELKGHTSRVLSLTMSPDGATVASAAAD
ETLRLWRCFELDP
Ligand information
Ligand IDWR7
InChIInChI=1S/C13H14Cl3N7O4/c1-8-19-7-9(23(25)26)22(8)5-6-27-12(24)21-10(13(14,15)16)20-11-17-3-2-4-18-11/h2-4,7,10H,5-6H2,1H3,(H,21,24)(H,17,18,20)/t10-/m1/s1
InChIKeyZEXHXVOGJFGTRX-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ncc(n1CCOC(=O)NC(C(Cl)(Cl)Cl)Nc2ncccn2)[N+](=O)[O-]
CACTVS 3.385Cc1ncc(n1CCOC(=O)N[C@@H](Nc2ncccn2)C(Cl)(Cl)Cl)[N+]([O-])=O
CACTVS 3.385Cc1ncc(n1CCOC(=O)N[CH](Nc2ncccn2)C(Cl)(Cl)Cl)[N+]([O-])=O
OpenEye OEToolkits 1.7.6Cc1ncc(n1CCOC(=O)N[C@H](C(Cl)(Cl)Cl)Nc2ncccn2)[N+](=O)[O-]
ACDLabs 12.01ClC(Cl)(Cl)C(Nc1ncccn1)NC(=O)OCCn2c(cnc2C)[N+]([O-])=O
FormulaC13 H14 Cl3 N7 O4
Name2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl [(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate;
apcin
ChEMBL
DrugBank
ZINCZINC000008434967
PDB chain4n14 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4n14 Synergistic blockade of mitotic exit by two chemical inhibitors of the APC/C.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L176 D177 Y207 W209 I216
Binding residue
(residue number reindexed from 1)		L12 D13 Y43 W45 I52
Annotation score1
Binding affinityMOAD: Ki=23uM
BindingDB: Kd=123000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0010997 anaphase-promoting complex binding
GO:0097027 ubiquitin-protein transferase activator activity
Biological Process
GO:1904668 positive regulation of ubiquitin protein ligase activity

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4n14, PDBe:4n14, PDBj:4n14
PDBsum4n14
PubMed25156254
UniProtQ12834|CDC20_HUMAN Cell division cycle protein 20 homolog (Gene Name=CDC20)

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