Structure of PDB 2j0w Chain A Binding Site BS02

Receptor Information
>2j0w Chain A (length=447) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALA
EGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAA
ALATSPALTDELVSHGELMSTLLFVEILRERDVQAQWFDVRKVMRTNDRF
GRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSD
YTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMA
TFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRAL
ALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALT
LDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGV
GKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain2j0w Chain A Residue 820 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2j0w Structures of R- and T-State Escherichia Coli Aspartokinase III: Mechanisms of the Allosteric Transition and Inhibition by Lysine.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T221 D222 I226 Y227 D230 R232 K257 V258
Binding residue
(residue number reindexed from 1)		T219 D220 I224 Y225 D228 R230 K255 V256
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
GO:0042803 protein homodimerization activity
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009085 lysine biosynthetic process
GO:0009089 lysine biosynthetic process via diaminopimelate
GO:0009090 homoserine biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2j0w, PDBe:2j0w, PDBj:2j0w
PDBsum2j0w
PubMed16905770
UniProtP08660|AK3_ECOLI Lysine-sensitive aspartokinase 3 (Gene Name=lysC)

[Back to BioLiP]