Structure of PDB 7tur Chain A Binding Site BS01

Receptor Information
>7tur Chain A (length=412) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APPSVFAEVPQAQPVLVFKLIADFREDPDPRKVNLGVGAYRTDDCQPWVL
PVVRKVEQRIANNSSLNHEYLPILGLAEFRTCASRLALGDDSPALQEKRV
GGVQSLGGTGALRIGAEFLARWYNGTNNKDTPVYVSSPTWENHNGVFTTA
GFKDIRSYRYWDTEKRGLDLQGFLSDLENAPEFSIFVLHACAHNPTGTDP
TPEQWKQIASVMKRRFLFPFFDSAYQGFASGNLEKDAWAIRYFVSEGFEL
FCAQSFSKNFGLYNERVGNLTVVAKEPDSILRVLSQMQKIVRVTWSNPPA
QGARIVARTLSDPELFHEWTGNVKTMADRILSMRSELRARLEALKTPGTW
NHITDQIGMFSFTGLNPKQVEYLINQKHIYLLPSGRINMCGLTTKNLDYV
ATSIHEAVTKIQ
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)		V17 G38 G107 G108 T109 W140 N194 D222 A224 Y225 S255 S257 K258 R266 R386
Binding residue
(residue number reindexed from 1)		V17 G38 G107 G108 T109 W140 N194 D222 A224 Y225 S255 S257 K258 R266 R386
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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