Structure of PDB 4mda Chain A Binding Site BS03

Receptor Information
>4mda Chain A (length=200) Species: 7226 (Drosophila mauritiana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHELNERQMERRKNTCEILLSRYKRKSFLHRIVTGDEKWIFFVKKTMLCV
WWDQSGVIYYELLKPGETVNAARYQQQLINLNRALQRKRPEYQKRQHRVI
FLHDNAPSHTARAVRDTLETLNWEVLPHAAYSPDLAPSDYHLFASMGHAL
AEQRFDSYESVKKWLDEWFAAKDDEFYWRGIHKLPERWEKCVASDGKYFE
Ligand information
Ligand IDRLT
InChIInChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
InChIKeyCZFFBEXEKNGXKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2)C(=O)NCc3ccc(F)cc3)O
OpenEye OEToolkits 1.7.0Cc1nnc(o1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCc3ccc(cc3)F
FormulaC20 H21 F N6 O5
NameN-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di hydropyrimidine-4-carboxamide;
RALTEGRAVIR, MK0518
ChEMBLCHEMBL254316
DrugBankDB06817
ZINCZINC000013831130
PDB chain4mda Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mda Structural Basis of Mos1 Transposase Inhibition by the Anti-retroviral Drug Raltegravir.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D156 D249 N250 A251 A275 Y276 D284
Binding residue
(residue number reindexed from 1)		D36 D104 N105 A106 A130 Y131 D139
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.-.-
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding

View graph for
Molecular Function
External links
PDB RCSB:4mda, PDBe:4mda, PDBj:4mda
PDBsum4mda
PubMed24397848
UniProtQ7JQ07|MOS1T_DROMA Mariner Mos1 transposase (Gene Name=mariner\T)

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