Structure of PDB 6lig Chain A Binding Site BS01

Receptor Information
>6lig Chain A (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
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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)		G39 G109 T110 W141 N195 D223 A225 Y226 S256 K259 R267 F361
Binding residue
(residue number reindexed from 1)		G37 G107 T108 W139 N193 D221 A223 Y224 S254 K257 R265 F359
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
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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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