Structure of PDB 1ch8 Chain A Binding Site BS02

Receptor Information
>1ch8 Chain A (length=431) Species: 83333 (Escherichia coli K-12) [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 IDGPX
InChIInChI=1S/C10H14N5O13P3/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(26-31(22,23)27-6)3(25-9)1-24-30(20,21)28-29(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/t3-,5-,6-,9-/m1/s1
InChIKeyNGYWTCOGOZELRS-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@H]4O[P@@](O)(=O)O[C@@H]34
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O[P@@](=O)(O4)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C4C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O4)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH]4O[P](O)(=O)O[CH]34
ACDLabs 10.04O=P3(OC4C(OC(n1c2N=C(N)NC(=O)c2nc1)C4O3)COP(=O)(O)OP(=O)(O)O)O
FormulaC10 H14 N5 O13 P3
NameGUANOSINE 5'-DIPHOSPHATE 2':3'-CYCLIC MONOPHOSPHATE
ChEMBL
DrugBankDB02836
ZINCZINC000016051591
PDB chain1ch8 Chain A Residue 432 [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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PDB1ch8 Effectors of the stringent response target the active site of Escherichia coli adenylosuccinate synthetase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D13 G15 K16 G17 G40 H41 T42 K49 R305 K331 D333 S414 G416 P417
Binding residue
(residue number reindexed from 1)		D13 G15 K16 G17 G40 H41 T42 K49 R305 K331 D333 S414 G416 P417
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=7.00,Ki=0.1uM
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:1ch8, PDBe:1ch8, PDBj:1ch8
PDBsum1ch8
PubMed10364182
UniProtP0A7D4|PURA_ECOLI Adenylosuccinate synthetase (Gene Name=purA)

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