Structure of PDB 6jig Chain A Binding Site BS01

Receptor Information
>6jig Chain A (length=480) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNESASIPTGLTYDDVLIIPQHSRVTSRKEVNTTTRLSRNVKLSIPIVAS
NMDTVCEQRMAVAMAREGGIGILHRFCSIEEQCAMLREVKRAQSFLIESP
RIILPHETAREAWEGLNWKGRVGGVGCLLVVNCKNERKLLGIITRHDLKL
ADESTTVESLMTPVDKMVVSTNTSISLEEVTHLMRKGRTANVPIVGQNGQ
LLYLVTLSDVVKLRKNKQASLDSRGRLLVGAAVGVKKDDMNRAIRLVEAG
ADVLVVDIAHGHSDLCINMVKRLKGDPRTASVDIIAGNIASAEAAEALID
AGADGLKIGVGPGSIAITRLVAGAGVPQLSAVLACTRVARRRGVPCIADG
GLRTSGDISKAIGAGADTVMLGNMLAGTDEAPGRVLVKDGQKVKIIRGMA
GFGANLSKAERERTSLVPEGVEGSVACKGPVGPIVRQLVGGLRSGMSYSG
AKSIEEMQRRTRFVRMTGAGLRESGSHGVA
Ligand information
Ligand ID5GP
InChIInChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyRQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H14 N5 O8 P
NameGUANOSINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL283807
DrugBankDB01972
ZINCZINC000002159505
PDB chain6jig Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jig Allosteric regulation accompanied by oligomeric state changes of Trypanosoma brucei GMP reductase through cystathionine-beta-synthase domain.
Resolution1.903 Å
Binding residue
(original residue number in PDB)		S52 G315 S316 I317 A318 T320 D351 G374 N375 G400 M401 A402 E428
Binding residue
(residue number reindexed from 1)		S50 G313 S314 I315 A316 T318 D349 G372 N373 G398 M399 A400 E419
Annotation score2
Enzymatic activity
Enzyme Commision number 1.1.1.205: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003920 GMP reductase activity
GO:0003938 IMP dehydrogenase activity
GO:0005525 GTP binding
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:0005730 nucleolus
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:6jig, PDBe:6jig, PDBj:6jig
PDBsum6jig
PubMed32296055
UniProtQ57ZS7

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