Structure of PDB 6pgr Chain A Binding Site BS01

Receptor Information
>6pgr Chain A (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALAAVLKHSSESTQVRGYDFNRGVNYRALLEAFGTTGFQATNFGRAVQQV
NAMIEKKLEPLSQDEDQHADLTQSRRPLTSCTIFLGYTSNLISSGIRETI
RYLVQHNMVDVLVTTAGGVEEDLIKCLAPTYLGEFSLRGKELRENGINRI
GNLLVPNENYCKFEDWLMPILDQMVMEQNTEGVKWTPSKMIARLGKEINN
PESVYYWAQKNHIPVFSPALTDGSLGDMIFFHSYKNPGLVLDIVEDLRLI
NTQAIFAKCTGMIILGGGVVKHHIANANLMRNGADYAVYINTAQEFDGSD
SGARPDEAVSWGKIRVDAQPVKVYADASLVFPLLVAETFAQKMDAFM
Ligand information
Ligand ID8XY
InChIInChI=1S/C17H11BrN2OS/c18-11-5-4-10-8-16(22-15(10)9-11)17(21)20-14-3-1-2-13-12(14)6-7-19-13/h1-9,19H,(H,20,21)
InChIKeyREBSMDZUSJUELV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4c3cc(C(Nc1cccc2nccc12)=O)sc3cc(Br)c4
CACTVS 3.385Brc1ccc2cc(sc2c1)C(=O)Nc3cccc4[nH]ccc34
OpenEye OEToolkits 2.0.6c1cc2c(cc[nH]2)c(c1)NC(=O)c3cc4ccc(cc4s3)Br
FormulaC17 H11 Br N2 O S
Name6-bromo-N-(1H-indol-4-yl)-1-benzothiophene-2-carboxamide
ChEMBLCHEMBL4555677
DrugBank
ZINC
PDB chain6pgr Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pgr Discovery of Novel Allosteric Inhibitors of Deoxyhypusine Synthase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Y103 T104 V129 I266 N267 I280 V286 H288 K329
Binding residue
(residue number reindexed from 1)		Y87 T88 V113 I250 N251 I264 V270 H272 K313
Annotation score1
Binding affinityMOAD: ic50=0.062uM
BindingDB: IC50=56000nM
Enzymatic activity
Enzyme Commision number 2.5.1.46: deoxyhypusine synthase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0034038 deoxyhypusine synthase activity
GO:0042802 identical protein binding
Biological Process
GO:0006412 translation
GO:0008216 spermidine metabolic process
GO:0008284 positive regulation of cell population proliferation
GO:0008612 peptidyl-lysine modification to peptidyl-hypusine
GO:0042102 positive regulation of T cell proliferation
GO:0042593 glucose homeostasis
GO:0046203 spermidine catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6pgr, PDBe:6pgr, PDBj:6pgr
PDBsum6pgr
PubMed32142284
UniProtP49366|DHYS_HUMAN Deoxyhypusine synthase (Gene Name=DHPS)

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