Structure of PDB 6jig Chain A Binding Site BS02

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 602 [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)		R93 Q95 I99 P102 R103 R123 V127 G128 C129 D211
Binding residue
(residue number reindexed from 1)		R91 Q93 I97 P100 R101 R121 V125 G126 C127 D209
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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