Structure of PDB 7qem Chain B Binding Site BS01

Receptor Information
>7qem Chain B (length=428) Species: 83333,208964 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAA
MDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESAIVRDPV
TVTPSTKIIELLQMAREYGFSGFPVVEQGELVGIVTGRDLRVKPNAGDTV
AAIMTPKDKLVTAREGTPLEEMKAKLYENRIEKMLVVDENFYLRGLVTFR
DIEKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDS
SHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGI
GPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAK
AIAAGASAVMVGSMLAGTEESPGEIELYRSYKSVAYKGRLKEIIHQQMGG
LRSCMGLTGCGTIDELRTKAEFVRISGA
Ligand information
Ligand IDIMP
InChIInChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyGRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
ACDLabs 10.04O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.7.5c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
FormulaC10 H13 N4 O8 P
NameINOSINIC ACID
ChEMBLCHEMBL1207374
DrugBankDB04566
ZINCZINC000004228242
PDB chain7qem Chain B Residue 501 [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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PDB7qem Insight into the role of the Bateman domain at the molecular and physiological levels through engineered IMP dehydrogenases.
Resolution3.09 Å
Binding residue
(original residue number in PDB)		S302 C304 D337 G338 G339 G360 S361
Binding residue
(residue number reindexed from 1)		S304 C306 D339 G340 G341 G362 S363
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.205: IMP dehydrogenase.
Gene Ontology
Molecular Function
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:7qem, PDBe:7qem, PDBj:7qem
PDBsum7qem
PubMed37338125
UniProtP0ADG7;
Q9HXM5

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