Structure of PDB 8cgy Chain A Binding Site BS02

Receptor Information
>8cgy Chain A (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
DQAKNLIDAGADSLRIGMGSGLACGRPQATAIYKVARYAASRGVPCVADG
GLRNVGDVCKALAVGANVAMLGSMIAGTSETPGEYFFKDGMRAVLDKGSV
LKLLAYIHKGLQQSAQDIGEVSFDAIREKVYEGQVLFNRRSLTAQSE
Ligand information
Ligand IDGDP
InChIInChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyQGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H15 N5 O11 P2
NameGUANOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL384759
DrugBankDB04315
ZINCZINC000008215481
PDB chain8cgy 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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PDB8cgy InCellCryst - A streamlined approach to structure elucidation using in cellulo crystallized recombinant proteins
Resolution3.0 Å
Binding residue
(original residue number in PDB)		R101 L105 I111 K113 P114 K115 K133 I135 G137 L215
Binding residue
(residue number reindexed from 1)		R100 L104 I110 K112 P113 K114 K132 I134 G136 L214
Annotation score2
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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