Structure of PDB 1juy Chain A Binding Site BS03

Receptor Information
>1juy Chain A (length=431) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKT
VLHLIPSGILRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLS
EACPLILDYHVALDNAREKARGAKAIGTTGRGIGPAYEDKVARRGLRVGD
LFDKETFAEKLKEVMEYHNFQLVNYYKAEAVDYQKVLDDTMAVADILTSM
VVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVTSSNTTAGGVAT
GSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGAT
TGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMP
DGREVTTTPLAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIK
RIEELTGVPIDIISTGPDRTETMILRDPFDA
Ligand information
Ligand IDH5P
InChIInChI=1S/C7H11N2O9P/c10-3-2(1-17-19(14,15)16)18-7(4(3)11)5(12)8-6(13)9-7/h2-4,10-11H,1H2,(H2,14,15,16)(H2,8,9,12,13)/t2-,3-,4-,7+/m1/s1
InChIKeyHVXIMXHBUJADCC-GTBMBKLPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH]1[CH](O)[C]2(NC(=O)NC2=O)O[CH]1CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@H]([C@]2(O1)C(=O)NC(=O)N2)O)O)OP(=O)(O)O
CACTVS 3.341O[C@H]1[C@@H](O)[C@]2(NC(=O)NC2=O)O[C@@H]1CO[P](O)(O)=O
ACDLabs 10.04O=C2NC(=O)NC21OC(C(O)C1O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0C(C1C(C(C2(O1)C(=O)NC(=O)N2)O)O)OP(=O)(O)O
FormulaC7 H11 N2 O9 P
NameHYDANTOCIDIN-5'-PHOSPHATE
ChEMBLCHEMBL323799
DrugBankDB02493
ZINCZINC000013507911
PDB chain1juy Chain A Residue 433 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1juy Refined crystal structure of adenylosuccinate synthetase from Escherichia coli complexed with hydantocidin 5'-phosphate, GDP, HPO4(2-), Mg2+, and hadacidin.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N38 G127 T128 T129 Q224 L228 V238 T239 V273
Binding residue
(residue number reindexed from 1)		N38 G127 T128 T129 Q224 L228 V238 T239 V273
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.66,Ki=22nM
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
PDBsum1juy
PubMed8961938
UniProtP0A7D4|PURA_ECOLI Adenylosuccinate synthetase (Gene Name=purA)

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