Structure of PDB 3c1n Chain B Binding Site BS01

Receptor Information
>3c1n Chain B (length=459) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTVMKFGGTSVGSGERIRHVAKIVTKRKKEDDDVVVVVSAMSEVTNALVE
ISQQALDVRDIAKVGDFIKFIREKHYKAIEEAIKSEEIKEEVKKIIDSRI
EELEKVLIGVAYLGELTPKSRDYILSFGERLSSPILSGAIRDLGEKSIAL
EGGEAGIITDNNFGSARVKRLEVKERLLPLLKEGIIPVVTGFIGTTEEGY
ITTLGRGGSDYSAALIGYGLDADIIEIWTDVSGVYTTDPRLVPTARRIPK
LSYIEAMELAYFGAKVLHPRTIEPAMEKGIPILVKNTFEPESEGTLITND
SDSIVKAISTIKNVALINIFGAGMVGVSGTAARIFKALGEEEVNVILISQ
GSSETNISLVVSEEDVDKALKALKREFGDLNNNLIRDVSVDKDVCVISVV
GAGMRGAKGIAGKIFTAVSESGANIKMIAQGSSEVNISFVIDEKDLLNCV
RKLHEKFIE
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)		N434 I435
Binding residue
(residue number reindexed from 1)		N424 I425
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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