Structure of PDB 7qdx Chain B Binding Site BS01

Receptor Information
>7qdx Chain B (length=403) Species: 83333,208964 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTV
TEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESAIVRDPVTVTP
STKIIELLQMAREYGFSGFPVVEQGELVGIVTGRDLRVKDTVAAIMTPKD
KLVTAREGTPLEEMKAKLYENRIEKMLVVDENFYLRGLVTFRDIEKAERK
PNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGV
LQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPCTTRIV
TGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMV
GSMLAGTEESPYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVR
ISG
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 B Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 G155 R156 D157 T173 L178 V179 I199 E200 K201
Binding residue
(residue number reindexed from 1)		I130 T132 G133 R134 D135 T147 L152 V153 I173 E174 K175
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

[Back to BioLiP]