Structure of PDB 3c1n Chain A Binding Site BS01

Receptor Information
>3c1n Chain A (length=458) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTVMKFGGTSVGSGERIRHVAKIVTKRKKEDDDVVVVVSAMSEVTNALVE
ISQQALDVRDIAKVGDFIKFIREKHYKAIEEAISEEIKEEVKKIIDSRIE
ELEKVLIGVAYLGELTPKSRDYILSFGERLSSPILSGAIRDLGEKSIALE
GGEAGIITDNNFGSARVKRLEVKERLLPLLKEGIIPVVTGFIGTTEEGYI
TTLGRGGSDYSAALIGYGLDADIIEIWTDVSGVYTTDPRLVPTARRIPKL
SYIEAMELAYFGAKVLHPRTIEPAMEKGIPILVKNTFEPESEGTLITNDM
DSIVKAISTIKNVALINIFGAGMVGVSGTAARIFKALGEEEVNVILISQG
SSETNISLVVSEEDVDKALKALKREFGDLNNNLIRDVSVDKDVCVISVVG
AGMRGAKGIAGKIFTAVSESGANIKMIAQGSSEVNISFVIDEKDLLNCVR
KLHEKFIE
Ligand information
Ligand IDTHR
InChIInChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
InChIKeyAYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)C(O)C
OpenEye OEToolkits 1.5.0CC(C(C(=O)O)N)O
CACTVS 3.341C[CH](O)[CH](N)C(O)=O
CACTVS 3.341C[C@@H](O)[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C(=O)O)N)O
FormulaC4 H9 N O3
NameTHREONINE
ChEMBLCHEMBL291747
DrugBankDB00156
ZINCZINC000000895103
PDB chain3c1n Chain A Residue 471 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3c1n The Structural Basis for Allosteric Inhibition of a Threonine-sensitive Aspartokinase.
Resolution2.72 Å
Binding residue
(original residue number in PDB)		A417 I420 A421 Q440 E444
Binding residue
(residue number reindexed from 1)		A406 I409 A410 Q429 E433
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.2.4: aspartate kinase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004072 aspartate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0008652 amino acid 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:3c1n, PDBe:3c1n, PDBj:3c1n
PDBsum3c1n
PubMed18334478
UniProtQ57991|AK_METJA Probable aspartokinase (Gene Name=MJ0571)

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