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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 ID 8XY InChI InChI=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) InChIKey REBSMDZUSJUELV-UHFFFAOYSA-N SMILES Software SMILES ACDLabs 12.01 c4c3cc(C(Nc1cccc2nccc12)=O)sc3cc(Br)c4 CACTVS 3.385 Brc1ccc2cc(sc2c1)C(=O)Nc3cccc4[nH]ccc34 OpenEye OEToolkits 2.0.6 c1cc2c(cc[nH]2)c(c1)NC(=O)c3cc4ccc(cc4s3)Br Formula C17 H11 Br N2 O S Name 6-bromo-N-(1H-indol-4-yl)-1-benzothiophene-2-carboxamide ChEMBL CHEMBL4555677 DrugBank ZINC PDB chain 6pgr Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6pgr Discovery of Novel Allosteric Inhibitors of Deoxyhypusine Synthase. Resolution 1.95 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 score 1 Binding affinity MOAD: 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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