Structure of PDB 3tvi Chain L Binding Site BS01

Receptor Information
>3tvi Chain L (length=428) Species: 1488 (Clostridium acetobutylicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVVTKFGGSSLADSNQFKKVKGIIDSDANRKYIIPSAPGKRTNKDYKITD
LLYLCNAHVKNGIPFDDVFKLISQRYTEIVSELNIDMDIAYYLEKVKKNI
ENGASSDYAASRGEYLNGVILAKYLNAEFIDAAEVIFFDKCFDEKKSYEK
IKEKVLSCNKAVIPGFYGSSFNGDVKTFSRGGSDVTGSIISAGVNADLYE
NWTDVSGFLMADPRIVENPKTISKISYKELRELSYLHEEAIFPVKDSGIP
INIKNTNKPSDPGTLILSDTHKEINLGTITGIAGKKNFTVIAIEKALLNS
EVGFCRKILSILEMYGVSFEHMPSGVDSVSLVIEDCKLDGKCDKIIEEIK
KQCNPDSIEIHPNMALVATVGTGMAKTKGIANKIFTALSKENVNIRMIDQ
GSSEINVIVGVETVDFEKAVKSIYNAFN
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 L Residue 462 [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)		S38 E116 F170 S187
Binding residue
(residue number reindexed from 1)		S36 E114 F166 S183
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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