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Structure of PDB 7ebb Chain A Binding Site BS01

Receptor Information >7ebb Chain A (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] REVEHFSRYSPSPLSMKQLLDFGCERTSFAFLRQELPVRLANILKEIDIL PTQLVNTSSVQLVKSWYIQSLMDLVEFHEKSPDDQKALSDFVDTLIKVRN RHHNVVPTMAQGIIEYKDACTVDPVTNQNLQYFLDRFYMNRISTRMLMNQ HILIFSSHIGSIDPNCDVVAVVQDAFECSRMLCDQYYLSSPELKLTQVNG KFPDQPIHIVYVPSHLHHMLFELFKNAMRATVEHQENQPSLTPIEVIVVL GKEDLTIKISDRGGGVPLRIIDRLFSYFGYGLPISRLYAKYFQGDLNLYS LSGYGTDAIIYLKALSSESIEKLPVFNKSAFKHYDDWC

Ligand information Ligand ID 42A InChI InChI=1S/C8H5N3/c9-4-6-5-11-8-7(6)2-1-3-10-8/h1-3,5H,(H,10,11) InChIKey MUCWDACENIACBH-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.385 N#Cc1c[nH]c2ncccc12 ACDLabs 12.01 N#Cc2c1cccnc1nc2 OpenEye OEToolkits 1.9.2 c1cc2c(c[nH]c2nc1)C#N Formula C8 H5 N3 Name 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile ChEMBL CHEMBL4075970 DrugBank ZINC ZINC000014984912 PDB chain 7ebb Chain A Residue 502 [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 7ebb Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Resolution 1.9 Å Binding residue (original residue number in PDB) N258 A262 D293 V298 L350 T358 Binding residue (residue number reindexed from 1) N226 A230 D261 V266 L298 T306 Annotation score 1

Enzymatic activity Enzyme Commision number 2.7.11.2: [pyruvate dehydrogenase (acetyl-transferring)] kinase.

Gene Ontology Molecular Function GO:0004672 protein kinase activity GO:0004740 pyruvate dehydrogenase (acetyl-transferring) kinase activity GO:0005515 protein binding GO:0005524 ATP binding GO:0016301 kinase activity

	Biological Process
GO:0006885	regulation of pH
GO:0008286	insulin receptor signaling pathway
GO:0009267	cellular response to starvation
GO:0010510	regulation of acetyl-CoA biosynthetic process from pyruvate
GO:0010565	regulation of cellular ketone metabolic process
GO:0010906	regulation of glucose metabolic process
GO:0016310	phosphorylation
GO:0042304	regulation of fatty acid biosynthetic process
GO:0042593	glucose homeostasis
GO:0042594	response to starvation
GO:0045124	regulation of bone resorption
GO:0046320	regulation of fatty acid oxidation
GO:0071398	cellular response to fatty acid
GO:0072593	reactive oxygen species metabolic process
GO:2000811	negative regulation of anoikis

	Cellular Component
GO:0005739	mitochondrion
GO:0005759	mitochondrial matrix

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