Structure of PDB 6mjy Chain A Binding Site BS01

Receptor Information
>6mjy Chain A (length=315) Species: 1797 (Mycolicibacterium thermoresistibile) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPTGGDDPTKIAMLGLTFDDVLLLPAASDVLPANADTSSQLTKKIRLKVP
LVSSAMDTVTEARMAIAMARAGGMGVLHRNLPVAEQAAQVETVKRSGGLL
VGAAVGVGDDAWERAMALRDAGVDVLVVDTAHAHNRKVLDMVHRLKTTVG
DEIEVVGGNVATRAAAAALVEAGADAVKVGVGPGSICTTRVVAGVGAPQI
TAILEAVAACAPHGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTA
ESPGELILVNGKQFKSYRGRVPFRGPLSTVIHQLVGGLRAAMGYTGSATI
EELQQAQFVQITAAG
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 chain6mjy Chain A Residue 401 [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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PDB6mjy Covalent inactivation of Mycobacterium thermoresistibile inosine-5'-monophosphate dehydrogenase (IMPDH).
Resolution1.56 Å
Binding residue
(original residue number in PDB)		S68 M70 P197 S199 I200 C201 D234 G235 G236 G257 S258 Y281
Binding residue
(residue number reindexed from 1)		S54 M56 P183 S185 I186 C187 D220 G221 G222 G243 S244 Y267
Annotation score3
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:6mjy, PDBe:6mjy, PDBj:6mjy
PDBsum6mjy
PubMed31757668
UniProtG7CNL4

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