Structure of PDB 7vbv Chain A Binding Site BS01

Receptor Information
>7vbv Chain A (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSAPKYIEHFSKFSPSPLSMKQFLDFGSSNACEKTSFTFLRQELPVRLAN
IMKEINLLPDRVLSTPSVQLVQSWYVQSLLDIMEFLDKDPEDHRTLSQFT
DALVTIRNRHNDVVPTMAQGVLEYKDTYGDDPVSNQNIQYFLDRFYLSRI
SIRMLINQHTLIFDGKHIGSIDPNCNVSEVVKDAYDMAKLLCDKYYMASP
DLEIQEINAANSKQPIHMVYVPSHLYHMLFELFKNAMRATVESHESSLIL
PPIKVMVALGEEDLSIKMSDRGGGVPLRKIERLFSYMYSGYGLPISRLYA
KYFQGDLQLFSMEGFGTDAVIYLKALSTDSVERLPVY
Ligand information
Ligand ID67V
InChIInChI=1S/C17H16N2O2/c1-9-13(17(20)21-2)8-14-12-5-3-4-11(10-6-7-10)15(12)19-16(14)18-9/h3-5,8,10H,6-7H2,1-2H3,(H,18,19)
InChIKeyPMYXVYACIJANSL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cc2c3cccc(c3[nH]c2n1)C4CC4)C(=O)OC
CACTVS 3.385COC(=O)c1cc2c([nH]c3c(cccc23)C4CC4)nc1C
FormulaC17 H16 N2 O2
Namemethyl 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole-3-carboxylate
ChEMBLCHEMBL5073515
DrugBank
ZINC
PDB chain7vbv Chain A Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7vbv Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		N255 A259 M288 D290 V295 L346 T354 D355 A356
Binding residue
(residue number reindexed from 1)		N235 A239 M268 D270 V275 L309 T317 D318 A319
Annotation score1
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
GO:0042803 protein homodimerization activity
Biological Process
GO:0006006 glucose metabolic process
GO:0006111 regulation of gluconeogenesis
GO:0006885 regulation of pH
GO:0008286 insulin receptor signaling pathway
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:0031670 cellular response to nutrient
GO:0034614 cellular response to reactive oxygen species
GO:0042593 glucose homeostasis
GO:0050848 regulation of calcium-mediated signaling
GO:0072332 intrinsic apoptotic signaling pathway by p53 class mediator
Cellular Component
GO:0005654 nucleoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005829 cytosol
GO:0045254 pyruvate dehydrogenase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7vbv, PDBe:7vbv, PDBj:7vbv
PDBsum7vbv
PubMed
UniProtQ15119|PDK2_HUMAN [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (Gene Name=PDK2)

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