Structure of PDB 1nf7 Chain A Binding Site BS02

Receptor Information
>1nf7 Chain A (length=454) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKI
TLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKK
YEQGFITDPVVLSPKGIISSRDIDFLEHDCFLEEIMTKREDLVVAPAGIT
LKEANEILQRSKKGKLPIVNEDDELVAIIARTLKKNRDYPLASKDAKKQL
LCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKY
PNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQA
TAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATT
EAPGEYFFSDGIRLKKYRGMGSLDAMIKVAQGVSGAVQDKGSIHKFVPYL
IAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYE
KRLF
Ligand information
Ligand IDMYD
InChIInChI=1S/C23H29N5O13P2/c1-10-12-5-38-23(32)14(12)16(29)11(19(10)37-2)3-4-39-42(33,34)9-43(35,36)40-6-13-17(30)18(31)22(41-13)28-8-27-15-20(24)25-7-26-21(15)28/h7-8,13,17-18,22,29-31H,3-6,9H2,1-2H3,(H,33,34)(H,35,36)(H2,24,25,26)/t13-,17-,18-,22-/m1/s1
InChIKeyAMYUZLUBFKOUEX-JKWAKEATSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1c(C)c2COC(=O)c2c(O)c1CCO[P](O)(=O)C[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45
OpenEye OEToolkits 1.5.0Cc1c2c(c(c(c1OC)CCOP(=O)(CP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)OC2
OpenEye OEToolkits 1.5.0Cc1c2c(c(c(c1OC)CCO[P@](=O)(C[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)OC2
ACDLabs 10.04O=C5OCc1c5c(O)c(c(OC)c1C)CCOP(=O)(O)CP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
CACTVS 3.341COc1c(C)c2COC(=O)c2c(O)c1CCO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45
FormulaC23 H29 N5 O13 P2
Name{[5-(6-AMINO-PURIN-7-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHONIC ACID MONO-[2-(4-HYDROXY-6-METHOXY-7-METHYL-3-OXO-1,3-DIHYDRO-ISOBENZOFURAN-5-YL)-ETHYL] ESTER;
C2-MYCOPHENOLIC ADENINE DINUCLEOTIDE
ChEMBLCHEMBL410744
DrugBank
ZINCZINC000028864941
PDB chain1nf7 Chain A Residue 701 [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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PDB1nf7 Crystal Structure of Human Inosine Monophosphate Dehydrogenase type II complexed with the MPA/NAD analog C2-MAD
Resolution2.65 Å
Binding residue
(original residue number in PDB)		T252 H253 D274 S275 S276 F282 N303 G324 G326 C331 T333
Binding residue
(residue number reindexed from 1)		T208 H209 D230 S231 S232 F238 N259 G280 G282 C287 T289
Annotation score2
Binding affinityBindingDB: Ki=250nM
Enzymatic activity
Enzyme Commision number 1.1.1.205: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003677 DNA binding
GO:0003723 RNA binding
GO:0003824 catalytic activity
GO:0003938 IMP dehydrogenase activity
GO:0005515 protein 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
GO:0007623 circadian rhythm
GO:0046651 lymphocyte proliferation
GO:0071353 cellular response to interleukin-4
GO:0097294 'de novo' XMP biosynthetic process
Cellular Component
GO:0005576 extracellular region
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005778 peroxisomal membrane
GO:0005829 cytosol
GO:0016020 membrane
GO:0034774 secretory granule lumen
GO:0070062 extracellular exosome
GO:1904813 ficolin-1-rich granule lumen

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1nf7, PDBe:1nf7, PDBj:1nf7
PDBsum1nf7
PubMed
UniProtP12268|IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (Gene Name=IMPDH2)

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