Structure of PDB 3c1m Chain D Binding Site BS01

Receptor Information
>3c1m Chain D (length=466) 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
MEMSDSIVKAISTIKNVALINIFGAGMVGVSGTAARIFKALGEEEVNVIL
ISQGSSETNISLVVSEEDVDKALKALKREFGDKSFLNNNLIRDVSVDKDV
CVISVVGAGMRGAKGIAGKIFTAVSESGANIKMIAQGSSEVNISFVIDEK
DLLNCVRKLHEKFIEK
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 chain3c1m Chain D Residue 472 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3c1m The Structural Basis for Allosteric Inhibition of a Threonine-sensitive Aspartokinase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T46 E130 F193 R207 G208 S210
Binding residue
(residue number reindexed from 1)		T45 E129 F192 R206 G207 S209
Annotation score5
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:3c1m, PDBe:3c1m, PDBj:3c1m
PDBsum3c1m
PubMed18334478
UniProtQ57991|AK_METJA Probable aspartokinase (Gene Name=MJ0571)

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