Structure of PDB 8cgy Chain B Binding Site BS01

Receptor Information
>8cgy Chain B (length=447) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENTNLRTKTLRDGTTAEELFSQDGLSFNDFIILPGFIDFDSSKVNVSGQF
TKNILLHLPLVSSPMDTVTESSMARAMALMGGIGVIHNNCTVEQQARMVR
SVKLYRNGFIMKPKSVSPDVPVSTIRNIKSEKGISGILVTEGGKYDGKLL
GIVCTKDIDFVKDASAPVSQYMTRRENMTVERYPIKLEEAMDVLNRSRHG
YLPVLNDKDEVVCLCSRRDAVRARDYPNSSLDRNGHLLCAAATSTREADK
GRVAALSEAGIDVLVLDSSQGNTIYQVSFIRWVKKTYPHLEVVAGNVVTQ
DQAKNLIDAGADSLRIGMGLACGRPQATAIYKVARYAASRGVPCVADGGL
RNVGDVCKALAVGANVAMLGSMIAGTSETPGEYFFKDGMRLKGAVLDKGS
VLKLLAYIHKGLQQSAQDIGEVSFDAIREKVYEGQVLFNRRSLTAQS
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 chain8cgy Chain B 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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PDB8cgy InCellCryst - A streamlined approach to structure elucidation using in cellulo crystallized recombinant proteins
Resolution3.0 Å
Binding residue
(original residue number in PDB)		C155 T156 K157 D158 T174 M179 T180 H200 Y202
Binding residue
(residue number reindexed from 1)		C154 T155 K156 D157 T173 M178 T179 H199 Y201
Annotation score3
Enzymatic activity
Enzyme Commision number 1.1.1.205: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide 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:0005737 cytoplasm
GO:0020015 glycosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8cgy, PDBe:8cgy, PDBj:8cgy
PDBsum8cgy
PubMed38402242
UniProtP50098|IMDH_TRYBB Inosine-5'-monophosphate dehydrogenase

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