Structure of PDB 3tvi Chain E Binding Site BS01

Receptor Information
>3tvi Chain E (length=439) Species: 1488 (Clostridium acetobutylicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKIVVTKFGGSSLADSNQFKKVKGIIDSDANRKYIIPSAPGKRTNKDYKI
TDLLYLCNAHVKNGIPFDDVFKLISQRYTEIVSELNIDMDIAYYLEKVKK
NIENGASSDYAASRGEYLNGVILAKYLNAEFIDAAEVIFFDKSGCFDEKK
SYEKIKEKVLSCNKAVIPGFYGSSFNGDVKTFSRGGSDVTGSIISAGVNA
DLYENWTDVSGFLMADPRIVENPKTISKISYKELRELSYMGATVLHEEAI
FPVKDSGIPINIKNTNKPSDPGTLILSDTHKEINLGTITGIAGKKNFTVI
AIEKALLNSEVGFCRKILSILEMYGVSFEHMPSGVDSVSLVIEDCKLDGK
CDKIIEEIKKQCNPDSIEIHPNMALVATVGTGMAKTKGIANKIFTALSKE
NVNIRMIDQGSSEINVIVGVETVDFEKAVKSIYNAFNEG
Ligand information
Ligand IDASP
InChIInChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKeyCKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(C(=O)O)N)C(=O)O
OpenEye OEToolkits 1.7.0C([C@@H](C(=O)O)N)C(=O)O
CACTVS 3.370N[CH](CC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CC(O)=O)C(O)=O
ACDLabs 12.01O=C(O)CC(N)C(=O)O
FormulaC4 H7 N O4
NameASPARTIC ACID
ChEMBLCHEMBL274323
DrugBankDB00128
ZINCZINC000000895032
PDB chain3tvi Chain E Residue 455 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tvi Crystal structure of Clostridium acetobutylicum Aspartate kinase (CaAK): An important allosteric enzyme for amino acids production.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		T51 E116 F170 G186 S187
Binding residue
(residue number reindexed from 1)		T51 E116 F170 G186 S187
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.2.4: aspartate kinase.
Gene Ontology
Molecular Function
GO:0004072 aspartate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009085 lysine biosynthetic process
GO:0009088 threonine biosynthetic process
GO:0009089 lysine biosynthetic process via diaminopimelate
GO:0009090 homoserine biosynthetic process
GO:0016310 phosphorylation
Cellular Component
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:3tvi, PDBe:3tvi, PDBj:3tvi
PDBsum3tvi
PubMed25170437
UniProtQ97MC0

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