Structure of PDB 8p4q Chain E Binding Site BS02

Receptor Information
>8p4q Chain E (length=390) Species: 1148 (Synechocystis sp. PCC 6803) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMNITIGRGKTARRAYGIDEIALVPGVRTLDPALADTRWKVGAIEREI
PIIASAMDGVVDSRMAVLLSELGALGVVNLEGIQTRYEDPNPILDRIASV
GKTEFVGLMQELYAEPIKPELITKRIQEIQAAGGIAAVSLTPVGASKYAS
TVAEAGADLLFIQATVVSTAHLSPESVESLDLVKLCQEMPMPVVLGNCVT
YEVSLELMRAGAAAVLVGIGPGAACTSRGVLGVGVPQPTAIADCAAARDD
YLQETGRYVPVIADGGIITGGDICKCIACGADAVMIGSPIARAAEAPGRG
FHWGMATPSPVLPRGTRINVGTTGTIREILVGPAKLDDGTHNLLGAIKTS
MGTLGAKDMKEMQQVDVVIAPSLLTEGKVYQKAQQLGMGK
Ligand information
Ligand IDXMP
InChIInChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p+1/t3-,5-,6-,9-/m1/s1
InChIKeyDCTLYFZHFGENCW-UUOKFMHZSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1[nH+]c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23
OpenEye OEToolkits 1.5.0c1[nH+]c2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
ACDLabs 10.04O=C3Nc1c([nH+]cn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)N3
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23
FormulaC10 H14 N4 O9 P
NameXANTHOSINE-5'-MONOPHOSPHATE;
5-MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE
ChEMBL
DrugBank
ZINC
PDB chain8p4q Chain E Residue 402 [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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PDB8p4q GuaB3, an overlooked enzyme in cyanobacteria's toolbox that sheds light on IMP dehydrogenase evolution.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		S52 M54 G219 A220 C222 S224 D261 G263 I283 G284 H299 G301 M302 A303
Binding residue
(residue number reindexed from 1)		S55 M57 G222 A223 C225 S227 D264 G266 I286 G287 H302 G304 M305 A306
Annotation score2
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0003938 IMP dehydrogenase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8p4q, PDBe:8p4q, PDBj:8p4q
PDBsum8p4q
PubMed37875114
UniProtP73853

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