Structure of PDB 1lrt Chain D Binding Site BS02

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 IDTAD
InChIInChI=1S/C20H27N7O13P2S/c21-16-10-18(24-4-23-16)27(5-25-10)20-14(31)12(29)9(40-20)2-38-42(35,36)6-41(33,34)37-1-8-11(28)13(30)15(39-8)19-26-7(3-43-19)17(22)32/h3-5,8-9,11-15,20,28-31H,1-2,6H2,(H2,22,32)(H,33,34)(H,35,36)(H2,21,23,24)/t8-,9-,11-,12-,13-,14-,15-,20-/m1/s1
InChIKeyCRWWKLKZKYLFQV-HVIRUEHBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(nc(s1)C2C(C(C(O2)COP(=O)(CP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1csc(n1)[CH]2O[CH](CO[P](O)(=O)C[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
ACDLabs 10.04O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CP(=O)(O)OCC5OC(c4nc(cs4)C(=O)N)C(O)C5O
OpenEye OEToolkits 1.5.0c1c(nc(s1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(C[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1csc(n1)[C@@H]2O[C@H](CO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
FormulaC20 H27 N7 O13 P2 S
NameBETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000024536476
PDB chain1lrt Chain D Residue 904 [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)		T240 R241 D261 S262 S263 W269 I313 R322 E408
Binding residue
(residue number reindexed from 1)		T109 R110 D130 S131 S132 W138 I182 R191 E277
Annotation score2
Binding affinityMOAD: Ki=2.3uM
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

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Molecular Function
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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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