Structure of PDB 1lrt Chain D Binding Site BS01

Receptor Information
>1lrt Chain D (length=340) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLK
IPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKR
YLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIRDKY
GDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQ
ATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLG
RYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWEGVDSYVPYAGKLKD
NVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVE
Ligand information
Ligand IDIMP
InChIInChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyGRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
ACDLabs 10.04O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.7.5c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
FormulaC10 H13 N4 O8 P
NameINOSINIC ACID
ChEMBLCHEMBL1207374
DrugBankDB04566
ZINCZINC000004228242
PDB chain1lrt Chain D Residue 804 [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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PDB1lrt Crystal structure of a ternary complex of Tritrichomonas foetus inosine 5'-monophosphate dehydrogenase: NAD+ orients the active site loop for catalysis
Resolution2.2 Å
Binding residue
(original residue number in PDB)		M59 G316 S317 C319 D358 G381 R382 Y405 G407 E408 G409 E431 G432
Binding residue
(residue number reindexed from 1)		M58 G185 S186 C188 D227 G250 R251 Y274 G276 E277 G278 E286 G287
Annotation score4
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:1lrt, PDBe:1lrt, PDBj:1lrt
PDBsum1lrt
PubMed12403633
UniProtP50097|IMDH_TRIFO Inosine-5'-monophosphate dehydrogenase (Gene Name=IMPDH)

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