Structure of PDB 6tmq Chain AAA Binding Site BS02

Receptor Information
>6tmq Chain AAA (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSAPKYIEHFSKFSPSPLSMKQFLDFACEKTSFTFLRQELPVRLANIMKE
INLLPDRVLSTPSVQLVQSWYVQSLLDIMEFLDKDPEDHRTLSQFTDALV
TIRNRHNDVVPTMAQGVLEYKDTYGDDPVSNQNIQYFLDRFYLSRISIRM
LINQHTLIFDPKHIGSIDPNCNVSEVVKDAYDMAKLLCDKYYMASPDLEI
QEINAANSKQPIHMVYVPSHLYHMLFELFKNAMRATVESHESSLILPPIK
VMVALGEEDLSIKMSDRGGGVPLRKIERLFSYMYSTAPFGYGLPISRLYA
KYFQGDLQLFSMEGFGTDAVIYLKALSTDSVERLPVYNKS
Ligand information
Ligand IDNMW
InChIInChI=1S/C23H22N2O5/c1-29-20-10-14-7-9-25(23(28)17-6-5-16(26)11-19(17)27)22(15-4-3-8-24-13-15)18(14)12-21(20)30-2/h3-6,8,10-13,22,26-27H,7,9H2,1-2H3/t22-/m1/s1
InChIKeyCLPZEFHDKKRVHY-JOCHJYFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2CCN([CH](c3cccnc3)c2cc1OC)C(=O)c4ccc(O)cc4O
CACTVS 3.385COc1cc2CCN([C@H](c3cccnc3)c2cc1OC)C(=O)c4ccc(O)cc4O
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)C(N(CC2)C(=O)c3ccc(cc3O)O)c4cccnc4
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)[C@H](N(CC2)C(=O)c3ccc(cc3O)O)c4cccnc4
FormulaC23 H22 N2 O5
Name[2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone
ChEMBL
DrugBank
ZINC
PDB chain6tmq Chain AAA Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tmq Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Resolution2.112 Å
Binding residue
(original residue number in PDB)		N247 R250 A251 E254 S255 D282 V287 T346
Binding residue
(residue number reindexed from 1)		N231 R234 A235 E238 S239 D266 V271 T317
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H239 E243 K246 N247
Catalytic site (residue number reindexed from 1) H223 E227 K230 N231
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:6tmq, PDBe:6tmq, PDBj:6tmq
PDBsum6tmq
PubMed
UniProtQ15119|PDK2_HUMAN [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (Gene Name=PDK2)

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