Structure of PDB 5mcp Chain B Binding Site BS01

Receptor Information
>5mcp Chain B (length=444) Species: 284811 (Eremothecium gossypii ATCC 10895) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMTYRDAATALEHLATYAEKDGLSVEQLMDSKTRGGLTYNDFLVLPGKID
FPSSEVVLSSRLTKKITLNAPFVSSPMDTVTEADMAIHMALLGGIGIIHH
NCTAEEQAEMVRRVKKYENGFINAPVVVGPDATVADVRRMKNEFGFAGFP
VTDDGKPTGKLQGIITSRDIQFVEDLVSEIMTKDVITGKQGINLEEANQI
LKNTKKGKLPIVDEAGCLVSMLSRTDLMKNQSYPLASKSADTKQLLCGAA
IGTIDADRQRLAMLVEAGLDVVVLDSSQGNSVFQINMIKWIKETFPDLQV
IAGNVVTREQAASLIHAGADGLRIGMGSGVMACGRPQGTAVYNVTQFANQ
FGVPCIADGGVQNIGHITKAIALGASTVMMGGMLAGTTESPIDKGSIKKY
IPYLYNGLQHSCQDIGVRSLVEFREKVDSGSVRFEFRTPSAQLE
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain5mcp Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mcp A nucleotide-controlled conformational switch modulates the activity of eukaryotic IMP dehydrogenases.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I163 T165 S166 R167 D168 I188 K208 G209 K210
Binding residue
(residue number reindexed from 1)		I164 T166 S167 R168 D169 I186 K206 G207 K208
Annotation score3
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:5mcp, PDBe:5mcp, PDBj:5mcp
PDBsum5mcp
PubMed28572600
UniProtQ756Z6

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