Structure of PDB 5m5q Chain A Binding Site BS02

Receptor Information
>5m5q Chain A (length=219) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGSGMAQKTWELANNMQEAQSIDEIYKYDKKQQQEILAAKPWTKDHHYFK
YCKISALALLKMVMHARSGGNLEVMGLMLGKVDGETMIIMDSFALPAQAA
AYEYMAAYIENAKQVGRLENAIGWYHSHPGYGCWLSGIDVSTQMLNQQFQ
EPFVAVVIDPTRKVNLGAFRTYPKGYKPPDEGPSEYQTIPLNKIEDFGVH
CKQYYALEVSYFKSSLDRK
Ligand information
Ligand ID7K1
InChIInChI=1S/C34H31N5O2/c1-22-13-14-25(27(20-22)23-8-3-2-4-9-23)32-24(26-10-7-17-35-33(26)38-32)15-16-31(40)39-18-19-41-21-30(39)34-36-28-11-5-6-12-29(28)37-34/h2-14,17,20,30H,15-16,18-19,21H2,1H3,(H,35,38)(H,36,37)/t30-/m0/s1
InChIKeyNWWYHKMOCXEJLJ-PMERELPUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)c2ccccc2)c3c(c4cccnc4[nH]3)CCC(=O)N5CCOC[C@H]5c6[nH]c7ccccc7n6
CACTVS 3.385Cc1ccc(c2[nH]c3ncccc3c2CCC(=O)N4CCOC[C@H]4c5[nH]c6ccccc6n5)c(c1)c7ccccc7
CACTVS 3.385Cc1ccc(c2[nH]c3ncccc3c2CCC(=O)N4CCOC[CH]4c5[nH]c6ccccc6n5)c(c1)c7ccccc7
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)c2ccccc2)c3c(c4cccnc4[nH]3)CCC(=O)N5CCOCC5c6[nH]c7ccccc7n6
FormulaC34 H31 N5 O2
Name1-[(3~{R})-3-(1~{H}-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one
ChEMBLCHEMBL4447716
DrugBank
ZINCZINC000584905414
PDB chain5m5q Chain A Residue 302 [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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PDB5m5q Azaindoles as Zinc-Binding Small-Molecule Inhibitors of the JAMM Protease CSN5.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E76 V77 M78 W136 H138 H140 Y143 D151 T154
Binding residue
(residue number reindexed from 1)		E73 V74 M75 W124 H126 H128 Y131 D139 T142
Annotation score1
Binding affinityMOAD: ic50=0.09uM
PDBbind-CN: -logKd/Ki=7.05,IC50=0.09uM
BindingDB: IC50=60nM
Enzymatic activity
Enzyme Commision number 3.4.-.-
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
GO:0008237 metallopeptidase activity

View graph for
Molecular Function
External links
PDB RCSB:5m5q, PDBe:5m5q, PDBj:5m5q
PDBsum5m5q
PubMed27981705
UniProtQ92905|CSN5_HUMAN COP9 signalosome complex subunit 5 (Gene Name=COPS5)

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