Structure of PDB 1ajs Chain B Binding Site BS01

Receptor Information

>1ajs Chain B (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 ID

PLA

InChI

InChI=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

InChIKey

ZFKRUCNEKPIDBK-ZDUSSCGKSA-N

SMILES

Software	SMILES
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](C)(CC(O)=O)C(O)=O)c1O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)(CC(=O)O)C(=O)O)O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@](C)(CC(=O)O)C(=O)O)O
ACDLabs 10.04	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)(C)CC(=O)O
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(CN[C](C)(CC(O)=O)C(O)=O)c1O

Formula

C13 H19 N2 O9 P

Name

2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID;
N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE

PDB chain

1ajs Chain A Residue 415 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1ajs Refinement and comparisons of the crystal structures of pig cytosolic aspartate aminotransferase and its complex with 2-methylaspartate.
Resolution	1.6 Å
Binding residue (original residue number in PDB)	Y70 R292
Binding residue (residue number reindexed from 1)	Y70 R292
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	W140 D222 A224 K258
Catalytic site (residue number reindexed from 1)	W140 D222 A224 K258
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:0005737	cytoplasm
GO:0005829	cytosol

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Molecular Function

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Cellular Component

External links

PDB	RCSB:1ajs, PDBe:1ajs, PDBj:1ajs
PDBsum	1ajs
PubMed	9211866
UniProt	P00503\|AATC_PIG Aspartate aminotransferase, cytoplasmic (Gene Name=GOT1)

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