Structure of PDB 5jog Chain A Binding Site BS02

Receptor Information
>5jog Chain A (length=221) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGSGMAQKTWELANNMQEAQSIDEIYKYDKKQQQEILAAKPWTKDHHYFK
YCKISALALLKMVMHARSGGNLEVMGLMLGKVDGETMIIMDSFALPVNAQ
AAAYEYMAAYIENAKQVGRLENAIGWYHSHPGYGCWLSGIDVSTQMLNQQ
FQEPFVAVVIDPTRKVNLGAFRTYPKGYKPPDEGPSEYQTIPLNKIEDFG
VHCKQYYALEVSYFKSSLDRK
Ligand information
Ligand ID6LT
InChIInChI=1S/C28H29F2N5O2/c1-17(2)35-24(14-23(33-35)27(29)30)28(37)32-19-11-12-21(22(13-19)18-7-4-3-5-8-18)26-25(36)10-6-9-20-15-31-16-34(20)26/h3-5,7-8,11-17,25-27,36H,6,9-10H2,1-2H3,(H,32,37)/t25-,26-/m0/s1
InChIKeyANNKHJQLDMGQFM-UIOOFZCWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)n1c(cc(n1)C(F)F)C(=O)Nc2ccc(c(c2)c3ccccc3)[C@H]4[C@H](CCCc5n4cnc5)O
ACDLabs 12.01c21cncn1C(C(CCC2)O)c3c(cc(cc3)NC(=O)c4cc(nn4C(C)C)C(F)F)c5ccccc5
CACTVS 3.385CC(C)n1nc(cc1C(=O)Nc2ccc([CH]3[CH](O)CCCc4cncn34)c(c2)c5ccccc5)C(F)F
OpenEye OEToolkits 2.0.4CC(C)n1c(cc(n1)C(F)F)C(=O)Nc2ccc(c(c2)c3ccccc3)C4C(CCCc5n4cnc5)O
CACTVS 3.385CC(C)n1nc(cc1C(=O)Nc2ccc([C@H]3[C@@H](O)CCCc4cncn34)c(c2)c5ccccc5)C(F)F
FormulaC28 H29 F2 N5 O2
Name3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide
ChEMBLCHEMBL4528101
DrugBank
ZINCZINC000584904665
PDB chain5jog 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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PDB5jog Targeted inhibition of the COP9 signalosome for treatment of cancer.
Resolution2.46 Å
Binding residue
(original residue number in PDB)		E76 V77 M78 W136 H138 H140 D151 T154 N158
Binding residue
(residue number reindexed from 1)		E73 V74 M75 W126 H128 H130 D141 T144 N148
Annotation score1
Binding affinityMOAD: ic50=0.0058uM
PDBbind-CN: -logKd/Ki=8.24,IC50=0.0058uM
BindingDB: IC50=5.8nM
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:5jog, PDBe:5jog, PDBj:5jog
PDBsum5jog
PubMed27774986
UniProtQ92905|CSN5_HUMAN COP9 signalosome complex subunit 5 (Gene Name=COPS5)

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