Structure of PDB 7qdx Chain A Binding Site BS02

Receptor Information
>7qdx Chain A (length=402) Species: 83333,208964 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVT
EARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESAIVRDPVTVTPS
TKIIELLQMAREYGFSGFPVVEQGELVGIVTGRDLRVKPNGDTVAAIMTP
KDKLVTAREGTPLEEMKAKLYENRIEKMLVVDENFYLRGLVTFRDIEKAE
RKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSE
GVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPICTT
RIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASA
VMVGSMLAGTEESPRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVR
IS
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain7qdx Chain A Residue 604 [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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PDB7qdx Insight into the role of the Bateman domain at the molecular and physiological levels through engineered IMP dehydrogenases.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I152 T154 R156 D157 T173 L178 V179 I199 E200 K201
Binding residue
(residue number reindexed from 1)		I129 T131 R133 D134 T149 L154 V155 I175 E176 K177
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:7qdx, PDBe:7qdx, PDBj:7qdx
PDBsum7qdx
PubMed37338125
UniProtP0ADG7;
Q9HXM5

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