Structure of PDB 4z0g Chain A Binding Site BS01

Receptor Information
>4z0g Chain A (length=384) Species: 284811 (Eremothecium gossypii ATCC 10895) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYRDAATALEHLATYAEKDGLSVEQLMDRGGLTYNDFLVLPGKIDFPSSE
VVLSSRLTKKITLNAPFVSSPMDTVTEADMAIHMALLGGIGIIHHNCTAE
EQAEMVRRVKKYENDGPLASKSADTKQLLCGAAIGTIDADRQRLAMLVEA
GLDVVVLDSSQGNSVFQINMIKWIKETFPDLQVIAGNVVTREQAASLIHA
GADGLRIGMGSGSICITQEVMACGRPQGTAVYNVTQFANQFGVPCIADGG
VQNIGHITKAIALGASTVMMGGMLAGTTESPGEYFFRGKRLKTYRGMGSI
DAMQKVLVAQGVTGSVIDKGSIKKYIPYLYNGLQHSCQDIGVRSLVEFRE
KVDSGSVRFEFRTPSAQLEGGVHNLHSYEKRLFD
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 chain4z0g Chain A Residue 600 [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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PDB4z0g Guanine nucleotide binding to the Bateman domain mediates the allosteric inhibition of eukaryotic IMP dehydrogenases.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		S74 M76 R325 G331 S332 I333 C334 T336 D367 G390 G391 Y414 G416 M417 G418 Q448
Binding residue
(residue number reindexed from 1)		S70 M72 R206 G212 S213 I214 C215 T217 D248 G271 G272 Y294 G296 M297 G298 Q310
Annotation score2
Binding affinityMOAD: Ki=600uM
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:4z0g, PDBe:4z0g, PDBj:4z0g
PDBsum4z0g
PubMed26558346
UniProtQ756Z6

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