Structure of PDB 8g2e Chain A Binding Site BS01

Receptor Information
>8g2e Chain A (length=519) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IQTQQLHAAMADTFLEHMCRLDIDSPPITARNTGIICTIGPASRSVETLK
EMIKSGMNVARLNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVAL
DTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYK
NICKVVEVGSKIYVDDGLISLQVKQKGADFLVTEVENGGSLGSKKGVNLP
GAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKASDVHEVRKVLGEKG
KNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKM
MIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLS
GETAKGDYPLEAVRMQHLIAREAEAAIYHLQLFEELRRLAPITSDPTEAT
AVGAVEASFKCCSGAIIVLTKSGRSAHQVARYRPRAPIIAVTRNPQTARQ
AHLYRGIFPVLCKDPVQEAWAEDVDLRVNFAMNVGKARGFFKKGDVVIVL
TGWRPGSGFTNTMRVVPVP
Ligand information
Ligand IDYII
InChIInChI=1S/C19H18N4O2S/c1-22-17-9-14(26(2)25)6-7-15(17)16-10-21-23(19(24)18(16)22)11-12-4-3-5-13(20)8-12/h3-10H,11,20H2,1-2H3/t26-/m1/s1
InChIKeyNJHOCORPIDXRKR-AREMUKBSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1c2cc(ccc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S@@](C)=O
ACDLabs 12.01CS(=O)c1cc2c(cc1)c1C=NN(Cc3cccc(N)c3)C(=O)c1n2C
OpenEye OEToolkits 2.0.7Cn1c2cc(ccc2c3c1C(=O)N(N=C3)Cc4cccc(c4)N)S(=O)C
CACTVS 3.385Cn1c2cc(ccc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S](C)=O
FormulaC19 H18 N4 O2 S
Name3-[(3-aminophenyl)methyl]-5-methyl-7-[methyl(oxidanyl)-$l^{3}-sulfanyl]pyridazino[4,5-b]indol-4-one
ChEMBL
DrugBank
ZINC
PDB chain8g2e Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8g2e Development of Novel Small-Molecule Activators of Pyruvate Kinase Muscle Isozyme 2, PKM2, to Reduce Photoreceptor Apoptosis.
Resolution1.838 Å
Binding residue
(original residue number in PDB)		F26 L27 Y390
Binding residue
(residue number reindexed from 1)		F14 L15 Y378
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
2.7.11.1: non-specific serine/threonine protein kinase.
2.7.1.40: pyruvate kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003723 RNA binding
GO:0003729 mRNA binding
GO:0003824 catalytic activity
GO:0004713 protein tyrosine kinase activity
GO:0004743 pyruvate kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0023026 MHC class II protein complex binding
GO:0030955 potassium ion binding
GO:0045296 cadherin binding
GO:0046872 metal ion binding
Biological Process
GO:0006096 glycolytic process
GO:0006417 regulation of translation
GO:0012501 programmed cell death
GO:0016310 phosphorylation
GO:0032869 cellular response to insulin stimulus
GO:0061621 canonical glycolysis
GO:1903672 positive regulation of sprouting angiogenesis
GO:2000767 positive regulation of cytoplasmic translation
Cellular Component
GO:0005576 extracellular region
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005791 rough endoplasmic reticulum
GO:0005829 cytosol
GO:0005929 cilium
GO:0031982 vesicle
GO:0034774 secretory granule lumen
GO:0062023 collagen-containing extracellular matrix
GO:0070062 extracellular exosome
GO:1903561 extracellular vesicle
GO:1904813 ficolin-1-rich granule lumen

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8g2e, PDBe:8g2e, PDBj:8g2e
PDBsum8g2e
PubMed37242488
UniProtP14618|KPYM_HUMAN Pyruvate kinase PKM (Gene Name=PKM)

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