Structure of PDB 6yb8 Chain A Binding Site BS02

Receptor Information
>6yb8 Chain A (length=419) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNIGKKLYEGKTKEVYELLDSPGKVLLQSKDQITAGNAARKNHLEGKAAI
SNKITSCIFQLLQEAGIKTAFTRKCGETAFIAPQCEMIPIEWVCRRIATG
SFLKRNPGVKEGYKFYPPKVELFFKDDANNDPQWSEEQLIAAKFCFAGLL
IGQTEVDIMSHATQAIFEILEKSWLPQNCTLVDMKIEFGVDVTTKEIVLA
DVIDNDSWRLWPSGDRSQQKDKQSYRDLKEVTPEGLQMVKKNFEWVAERV
ELLLKSESQCRVVVLMGSTSDLGHCEKIKKACGNFGIPCELRVTSAHKGP
DETLRIKAEYEGDGIPTVFVAVAGRSNGLGPVMSGNTAYPVISCPPLTPD
WGVQDVWSSLRLPSGLGCSTVLSPEGSAQFAAQIFGLSNHLVWSKLRASI
LNTWISLKQADKKIRECNL
Ligand information
Ligand IDOK8
InChIInChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1
InChIKeyNAQGHJTUZRHGAC-ZZZDFHIKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O
CACTVS 3.385Nc1n(cnc1C(=O)N[CH](CC(O)=O)C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
CACTVS 3.385Nc1n(cnc1C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 2.0.7c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)NC(CC(=O)O)C(=O)O
FormulaC13 H19 N4 O12 P
Name(2~{S})-2-[[5-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]car bonylamino]butanedioic acid;
SAICAR
ChEMBL
DrugBank
ZINCZINC000004096553
PDB chain6yb8 Chain A Residue 502 [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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PDB6yb8 Crystal structures of human PAICS reveal substrate and product binding of an emerging cancer target.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		A41 G42 R101 G106 S107 D189 K191 D212 W214 R215 K228 R232
Binding residue
(residue number reindexed from 1)		A35 G36 R95 G100 S101 D183 K185 D206 W208 R209 K222 R226
Annotation score4
Enzymatic activity
Enzyme Commision number 4.1.1.21: phosphoribosylaminoimidazole carboxylase.
6.3.2.6: phosphoribosylaminoimidazolesuccinocarboxamide synthase.
Gene Ontology
Molecular Function
GO:0004638 phosphoribosylaminoimidazole carboxylase activity
GO:0004639 phosphoribosylaminoimidazolesuccinocarboxamide synthase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016831 carboxy-lyase activity
GO:0016874 ligase activity
GO:0042802 identical protein binding
GO:0045296 cadherin binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006177 GMP biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
GO:0009113 purine nucleobase biosynthetic process
GO:0044208 'de novo' AMP biosynthetic process
GO:0097294 'de novo' XMP biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6yb8, PDBe:6yb8, PDBj:6yb8
PDBsum6yb8
PubMed32571877
UniProtP22234|PUR6_HUMAN Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (Gene Name=PAICS)

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