Structure of PDB 5tc3 Chain B Binding Site BS03

Receptor Information
>5tc3 Chain B (length=489) Species: 284811 (Eremothecium gossypii ATCC 10895) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYRDAATALEHLATYAEKDGLSVEQLMDSKTRGGLTYNDFLVLPGKIDFP
SSEVVLSSRLTKKITLNAPFVSSPMDTVTEADMAIHMALLGGIGIIHHNC
TAEEQAEMVRRVKKYENGFINAPVVVGPDATVADVRRMKNEFGFAGFPVT
DDGKPTGKLQGIITSRDIQFVEDETLLVSEIMTKDVITGKQGINLEEANQ
ILKNTKKGKLPIVDEAGCLVSMLSRTDLMKNQSYPLASKSADTKQLLCGA
AIGTIDADRQRLAMLVEAGLDVVVLDSSQGNSVFQINMIKWIKETFPDLQ
VIAGNVVTREQAASLIHAGADGLRIGMGSGSICITQEVMACGRPQGTAVY
NVTQFANQFGVPCIADGGVQNIGHITKAIALGASTVMMGGMLAGTTESPG
EYFRDRLKTYRGSIDAMAQGVTGSVIDKGSIKKYIPYLYNGLQHSCQDIG
VRSLVEFREKVDSGSVRFEFRTPSAQLEGGVHNLHSLFD
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 chain5tc3 Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tc3 A nucleotide-controlled conformational switch modulates the activity of eukaryotic IMP dehydrogenases.
Resolution2.462 Å
Binding residue
(original residue number in PDB)		K115 N118 I121 V125 F145 G147 K210 M223 S225 T227 D228 K231
Binding residue
(residue number reindexed from 1)		K114 N117 I120 V124 F144 G146 K209 M222 S224 T226 D227 K230
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:0005524 ATP 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:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5tc3, PDBe:5tc3, PDBj:5tc3
PDBsum5tc3
PubMed28572600
UniProtQ756Z6

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