Structure of PDB 1juy Chain A Binding Site BS04
Receptor Information
>1juy Chain A (length=431) Species:
562
(Escherichia coli) [
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GNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKT
VLHLIPSGILRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLS
EACPLILDYHVALDNAREKARGAKAIGTTGRGIGPAYEDKVARRGLRVGD
LFDKETFAEKLKEVMEYHNFQLVNYYKAEAVDYQKVLDDTMAVADILTSM
VVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVTSSNTTAGGVAT
GSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGAT
TGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMP
DGREVTTTPLAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIK
RIEELTGVPIDIISTGPDRTETMILRDPFDA
Ligand information
Ligand ID
HDA
InChI
InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)
InChIKey
URJHVPKUWOUENU-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.370
ON(CC(O)=O)C=O
ACDLabs 12.01
O=C(O)CN(O)C=O
OpenEye OEToolkits 1.7.0
C(C(=O)O)N(C=O)O
Formula
C3 H5 N O4
Name
HADACIDIN
ChEMBL
CHEMBL331373
DrugBank
DB02109
ZINC
ZINC000001482078
PDB chain
1juy Chain A Residue 438 [
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Receptor-Ligand Complex Structure
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PDB
1juy
Refined crystal structure of adenylosuccinate synthetase from Escherichia coli complexed with hydantocidin 5'-phosphate, GDP, HPO4(2-), Mg2+, and hadacidin.
Resolution
2.5 Å
Binding residue
(original residue number in PDB)
D13 G40 G298 T300 T301
Binding residue
(residue number reindexed from 1)
D13 G40 G298 T300 T301
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
D13 K16 G40 H41 Q224
Catalytic site (residue number reindexed from 1)
D13 K16 G40 H41 Q224
Enzyme Commision number
6.3.4.4
: adenylosuccinate synthase.
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0000287
magnesium ion binding
GO:0004019
adenylosuccinate synthase activity
GO:0005515
protein binding
GO:0005525
GTP binding
GO:0016874
ligase activity
GO:0046872
metal ion binding
GO:0097216
guanosine tetraphosphate binding
Biological Process
GO:0006164
purine nucleotide biosynthetic process
GO:0006974
DNA damage response
GO:0015949
nucleobase-containing small molecule interconversion
GO:0044208
'de novo' AMP biosynthetic process
GO:0046040
IMP metabolic process
GO:0046086
adenosine biosynthetic process
Cellular Component
GO:0005737
cytoplasm
GO:0005829
cytosol
GO:0016020
membrane
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1juy
,
PDBe:1juy
,
PDBj:1juy
PDBsum
1juy
PubMed
8961938
UniProt
P0A7D4
|PURA_ECOLI Adenylosuccinate synthetase (Gene Name=purA)
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