Structure of PDB 6rpu Chain A Binding Site BS01

Receptor Information
>6rpu Chain A (length=432) Species: 284811 (Eremothecium gossypii ATCC 10895) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YRDAATALEHLATYAEKDGLSVEQLMDSKTRGGLTYNDFLVLPGKIDFPS
SEVVLSSRLTKKITLNAPFVSSPMDTVTEADMAIHMALLGGIGIIHHNCT
AEEQAEMVRRVKKYENGFINAPVVVGPDATVADVRRMKNEFGFAGFPVTD
DGKPTGKLQGIITSRDIQFVEDETLLVSEIMTKDVITGKQGINLEEANQI
LKNTKKGKLPIVDGCLVSMLSRTDLMKNQSYPLASKSADTKQLLCGAAIG
TIDADRQRLAMLVEAGLDVVVLDSSQGNSVFQINMIKWIKETFPDLQVIA
GNVVTREQAASLIHAADGLRIGMMACGRPQGTAVYNVTQFANQFGVPCIA
DGGVQNIGHITKAIALGASTVMMGGMLAGTTESPGDKGSIKKYIPYLYNG
LQHSCQDIGVRSLVEFREKVDSGSVRFEFRTP
Ligand information
Ligand IDG5P
InChIInChI=1S/C20H29N10O23P5/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(48-18)1-46-54(36,37)50-56(40,41)52-58(44,45)53-57(42,43)51-55(38,39)47-2-7-11(32)13(34)19(49-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKeyCNMILLPGDWDFCZ-INFSMZHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
FormulaC20 H29 N10 O23 P5
NameP1-(5'-ADENOSYL)-P5-(5'-GUANOSYL) PENTAPHOSPHATE
ChEMBL
DrugBank
ZINCZINC000261495500
PDB chain6rpu Chain A Residue 601 [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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PDB6rpu The Bateman domain of IMP dehydrogenase is a binding target for dinucleoside polyphosphates.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		V125 F145 A146 G147 T165 S166 D168 T184 V187 I188 G209 K210 T227 D228 K231
Binding residue
(residue number reindexed from 1)		V123 F143 A144 G145 T163 S164 D166 T182 V185 I186 G207 K208 T223 D224 K227
Annotation score3
Enzymatic activity
Enzyme Commision number 1.1.1.205: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0003938 IMP dehydrogenase activity
GO:0005524 ATP binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006177 GMP biosynthetic process
GO:0006183 GTP biosynthetic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6rpu, PDBe:6rpu, PDBj:6rpu
PDBsum6rpu
PubMed31416831
UniProtQ756Z6

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