Structure of PDB 4q33 Chain A Binding Site BS01

Receptor Information
>4q33 Chain A (length=344) Species: 195103 (Clostridium perfringens ATCC 13124) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MARILKTAYTFDDVLLVPNKSEVLPNEVSLKTQLTKKIQLNIPLMSASMD
TVTESKMAIAMAREGGIGIIHKNMTIEDQAREVDRVKRSGGLLCGASIGV
TNDMMERVDAVVKAKVDVIVLDTAHGHSKGVIEGVKRIKAKYPELQVIAG
NIATPEAVRDLAEAGADCVKVGIGPGSICTTRIVAGVGVPQLTAVMDCAE
EGKKLGIPVIADGGLKYSGDIVKALAAGACAAMMGSIFAGCEEAPGAIEI
YQGRSYKVYRGMGSLGAMAKFVPEGVEGRIAYKGHLADTIYQLIGGIKSG
MGYLGAPTLENLYENANFVVQTSAGFRESHPHDINITKEAPNYS
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 chain4q33 Chain A Residue 500 [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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PDB4q33 Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and A110
Resolution2.885 Å
Binding residue
(original residue number in PDB)		A47 M49 S301 I302 C303 D336 S360 Y383 G385 M386 G387 E411
Binding residue
(residue number reindexed from 1)		A47 M49 S177 I178 C179 D212 S236 Y259 G261 M262 G263 E274
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
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Biological Process
External links
PDB RCSB:4q33, PDBe:4q33, PDBj:4q33
PDBsum4q33
PubMed
UniProtA0A0H2YRZ7

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