Structure of PDB 7tur Chain B Binding Site BS01

Receptor Information
>7tur Chain B (length=414) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMAPPSVFAEVPQAQPVLVFKLIADFREDPDPRKVNLGVGAYRTDDCQPW
VLPVVRKVEQRIANNSSLNHEYLPILGLAEFRTCASRLALGDDSPALQEK
RVGGVQSLGGTGALRIGAEFLARWYNGTNNKDTPVYVSSPTWENHNGVFT
TAGFKDIRSYRYWDTEKRGLDLQGFLSDLENAPEFSIFVLHACAHNPTGT
DPTPEQWKQIASVMKRRFLFPFFDSAYQGFASGNLEKDAWAIRYFVSEGF
ELFCAQSFSKNFGLYNERVGNLTVVAKEPDSILRVLSQMQKIVRVTWSNP
PAQGARIVARTLSDPELFHEWTGNVKTMADRILSMRSELRARLEALKTPG
TWNHITDQIGMFSFTGLNPKQVEYLINQKHIYLLPSGRINMCGLTTKNLD
YVATSIHEAVTKIQ
Ligand information
Ligand IDPLA
InChIInChI=1S/C13H19N2O9P/c1-7-11(18)9(8(4-14-7)6-24-25(21,22)23)5-15-13(2,12(19)20)3-10(16)17/h4,15,18H,3,5-6H2,1-2H3,(H,16,17)(H,19,20)(H2,21,22,23)/t13-/m0/s1
InChIKeyZFKRUCNEKPIDBK-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](C)(CC(O)=O)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)(CC(=O)O)C(=O)O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@](C)(CC(=O)O)C(=O)O)O
ACDLabs 10.04O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)(C)CC(=O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C](C)(CC(O)=O)C(O)=O)c1O
FormulaC13 H19 N2 O9 P
Name2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID;
N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE
ChEMBL
DrugBank
ZINCZINC000003870760
PDB chain7tur Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7tur An N⋯H⋯N low-barrier hydrogen bond preorganizes the catalytic site of aspartate aminotransferase to facilitate the second half-reaction.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y1070 R1292
Binding residue
(residue number reindexed from 1)		Y72 R294
Annotation score1
Enzymatic activity
Enzyme Commision number 2.6.1.1: aspartate transaminase.
2.6.1.3: cysteine transaminase.
Gene Ontology
Molecular Function
GO:0004069 L-aspartate:2-oxoglutarate aminotransferase activity
GO:0004609 phosphatidylserine decarboxylase activity
GO:0008483 transaminase activity
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: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: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:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7tur, PDBe:7tur, PDBj:7tur
PDBsum7tur
PubMed36128223
UniProtP00503|AATC_PIG Aspartate aminotransferase, cytoplasmic (Gene Name=GOT1)

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