Structure of PDB 1ksz Chain A Binding Site BS04

Receptor Information
>1ksz 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 IDPGS
InChIInChI=1S/C10H14N4O10P2S/c15-6-4(1-23-25(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27-26(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1
InChIKeyNYBPOGVUIOPXHI-KQYNXXCUSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1[nH+]c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)SP(=O)(O)O
CACTVS 3.341O[CH]1[CH](CO[P](O)(O)=O)O[CH]([CH]1O)n2cnc3c(S[P](O)(O)=O)[nH+]cnc23
OpenEye OEToolkits 1.5.0c1[nH+]c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)SP(=O)(O)O
CACTVS 3.341O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(S[P](O)(O)=O)[nH+]cnc23
ACDLabs 10.04O=P(O)(O)Sc1c2ncn(c2nc[nH+]1)C3OC(C(O)C3O)COP(=O)(O)O
FormulaC10 H15 N4 O10 P2 S
Name2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE
ChEMBL
DrugBankDB03146
ZINC
PDB chain1ksz Chain A Residue 440 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ksz Entrapment of 6-thiophosphoryl-IMP in the active site of crystalline adenylosuccinate synthetase from Escherichia coli.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D13 K16 N38 A39 G40 H41 G127 T128 T129 A223 Q224 L228 V273 G274
Binding residue
(residue number reindexed from 1)		D13 K16 N38 A39 G40 H41 G127 T128 T129 A223 Q224 L228 V273 G274
Annotation score2
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:1ksz, PDBe:1ksz, PDBj:1ksz
PDBsum1ksz
PubMed9182542
UniProtP0A7D4|PURA_ECOLI Adenylosuccinate synthetase (Gene Name=purA)

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