Structure of PDB 1b3o Chain B Binding Site BS01

Receptor Information
>1b3o Chain B (length=410) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKI
TLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKK
YEQGFITDPVVLSPKDRVRCGIPITDTGRMGSRLVGIIIMTKREDLVVAP
AGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKD
AKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKY
IKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLAC
GRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSL
LAATTEAPGEDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGEL
KFEKRTSSAQ
Ligand information
Ligand IDCPR
InChIInChI=1S/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1
InChIKeyALOBOMYIOYNCBS-KQYNXXCUSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1[nH+]c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)Cl
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(Cl)[nH+]cnc23
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(Cl)[nH+]cnc23
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)Cl
ACDLabs 10.04Clc1c2ncn(c2nc[nH+]1)C3OC(C(O)C3O)COP(=O)(O)O
FormulaC10 H13 Cl N4 O7 P
Name6-CHLOROPURINE RIBOSIDE, 5'-MONOPHOSPHATE
ChEMBL
DrugBankDB03948
ZINC
PDB chain1b3o Chain B Residue 631 [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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PDB1b3o Crystal structure of human type II inosine monophosphate dehydrogenase: implications for ligand binding and drug design.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G328 S329 C331 E335 D364 G387 S388
Binding residue
(residue number reindexed from 1)		G289 S290 C292 E296 D325 G348 S349
Annotation score3
Enzymatic activity
Enzyme Commision number 1.1.1.205: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003677 DNA binding
GO:0003723 RNA binding
GO:0003824 catalytic activity
GO:0003938 IMP dehydrogenase activity
GO:0005515 protein 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
GO:0007623 circadian rhythm
GO:0046651 lymphocyte proliferation
GO:0071353 cellular response to interleukin-4
GO:0097294 'de novo' XMP biosynthetic process
Cellular Component
GO:0005576 extracellular region
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005778 peroxisomal membrane
GO:0005829 cytosol
GO:0016020 membrane
GO:0034774 secretory granule lumen
GO:0070062 extracellular exosome
GO:1904813 ficolin-1-rich granule lumen

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1b3o, PDBe:1b3o, PDBj:1b3o
PDBsum1b3o
PubMed10097070
UniProtP12268|IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (Gene Name=IMPDH2)

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