Structure of PDB 6lig Chain B Binding Site BS01

Receptor Information
>6lig Chain B (length=410) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPSVFAEVPQAQPVLVFKLTADFREDPDPRKVNLGVGAYRTDDCHPWVLP
VVKKVEQKIANDNSLNHEYLPILGLAEFRSCASRLALGDDSPALKEKRVG
GVQSLGGTGALRIGADFLARWYNGTNNKNTPVYVSSPTWENHNAVFSAAG
FKDIRSYRYWDAEKRGLDLQGFLNDLENAPEFSIVVLHACAHNPTGIDPT
PEQWKQIASVMKHRFLFPFFDSAYQGFASGNLERDAWAIRYFVSEGFEFF
CAQSFSKNFGLYNERVGNLTVVGKEPESILQVLSQMEKIVRITWSNPPAQ
GARIVASTLSNPELFEEWTGNVKTMADRILTMRSELRARLEALKTPGTWN
HITDQIGMFSFTGLNPKQVEYLVNEKHIYLLPSGRINVSGLTTKNLDYVA
TSIHEAVTKI
Ligand information
Ligand IDEE6
InChIInChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3
InChIKeyLFDYHAWYVIBCDT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=CCc1cc(ccc1O)C=C2C(=C(C(=O)O2)c3ccc(c(c3)CC=C(C)C)O)O)C
CACTVS 3.385CC(C)=CCc1cc(ccc1O)\C=C/2OC(=O)C(=C/2O)c3ccc(O)c(CC=C(C)C)c3
CACTVS 3.385CC(C)=CCc1cc(ccc1O)C=C2OC(=O)C(=C2O)c3ccc(O)c(CC=C(C)C)c3
FormulaC27 H28 O5
Name3-[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]-5-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methylidene]-4-oxidanyl-furan-2-one
ChEMBL
DrugBank
ZINC
PDB chain6lig Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6lig Crystal structure of human Glutamate oxaloacetate transaminase 1 (GOT1) in complex with AH
Resolution2.62 Å
Binding residue
(original residue number in PDB)		Y71 S297 N298
Binding residue
(residue number reindexed from 1)		Y69 S295 N296
Annotation score1
Enzymatic activity
Enzyme Commision number 2.6.1.1: aspartate transaminase.
2.6.1.3: cysteine transaminase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004069 L-aspartate:2-oxoglutarate aminotransferase activity
GO:0004609 phosphatidylserine decarboxylase activity
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
GO:0047801 L-cysteine transaminase activity
Biological Process
GO:0006094 gluconeogenesis
GO:0006103 2-oxoglutarate metabolic process
GO:0006107 oxaloacetate metabolic process
GO:0006114 glycerol biosynthetic process
GO:0006520 amino acid metabolic process
GO:0006531 aspartate metabolic process
GO:0006532 aspartate biosynthetic process
GO:0006533 aspartate catabolic process
GO:0006536 glutamate metabolic process
GO:0007219 Notch signaling pathway
GO:0008652 amino acid biosynthetic process
GO:0009058 biosynthetic process
GO:0019550 glutamate catabolic process to aspartate
GO:0032869 cellular response to insulin stimulus
GO:0051384 response to glucocorticoid
GO:0055089 fatty acid homeostasis
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6lig, PDBe:6lig, PDBj:6lig
PDBsum6lig
PubMed
UniProtP17174|AATC_HUMAN Aspartate aminotransferase, cytoplasmic (Gene Name=GOT1)

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