Structure of PDB 7rgl Chain C Binding Site BS01

Receptor Information
>7rgl Chain C (length=416) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MADYLISGGTGYVPEDGLTAQQLFASADGLTYNDFLILPGFIDFIADEVD
LTSALTRKITLKTPLISSPMDTVTEADMAIAMALMGGIGFIHHNCTPEFQ
ANEVRKVKKFEQGFITDPVAPAGVTLKEANKLPILVAIIARTDLKKNRDY
PLASKDSQKQLLCGAAVGTREDDKYRLDLLTQAGVDVIVLDSSQGNSVYQ
IAMVHYIKQKYPHLQVIGGNVVTAAQAKNLIDAGVDGLRVGMGCGSICIT
QEVMACGRPQGTAVYKVAEYARRFGVPIIADGGIQTVGHVVKALALGAST
VMMGSLLAATTEAPGEYFFSDGVRLKKYRGMGSLDAMEVKIAQGVSGSIQ
DKGSIQKFVPYLIAGIQHGCQDIGARSLSVLRSMMYSGELKFEKRTMSAQ
IEGGVHGLHSYTFLPF
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 chain7rgl Chain C 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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PDB7rgl IMPDH1 retinal variants control filament architecture to tune allosteric regulation.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S68 M70 R322 G328 S329 I330 C331 D364 G387 S388 Y411 G413 M414 G415 Q441
Binding residue
(residue number reindexed from 1)		S68 M70 R239 G245 S246 I247 C248 D281 G304 S305 Y328 G330 M331 G332 Q343
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.205: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003676 nucleic acid binding
GO:0003677 DNA binding
GO:0003723 RNA binding
GO:0003824 catalytic activity
GO:0003938 IMP dehydrogenase activity
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:0005576 extracellular region
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0034774 secretory granule lumen
GO:0035578 azurophil granule lumen
GO:1904813 ficolin-1-rich granule lumen

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7rgl, PDBe:7rgl, PDBj:7rgl
PDBsum7rgl
PubMed35013599
UniProtP20839|IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (Gene Name=IMPDH1)

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