Structure of PDB 4mdb Chain A Binding Site BS01

Receptor Information
>4mdb Chain A (length=201) Species: 7226 (Drosophila mauritiana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HELNERQMERRKNTCEILLSRYKRKSFLHRIVTGDEKWIFFVNGKKTMLC
VWWDQSGVIYYELLKPGETVNAARYQQQLINLNRALQRKRPEYQKRQHRV
IFLHDNAPSHTARAVRDTLETLNWEVLPHAAYSPDLAPSDYHLFASMGHA
LAEQRFDSYESVKKWLDEWFAAKDDEFYWRGIHKLPERWEKCVASDGKYF
E
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 chain4mdb Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mdb 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 Y276 D284
Binding residue
(residue number reindexed from 1)		D35 D105 N106 A107 Y132 D140
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:4mdb, PDBe:4mdb, PDBj:4mdb
PDBsum4mdb
PubMed24397848
UniProtQ7JQ07|MOS1T_DROMA Mariner Mos1 transposase (Gene Name=mariner\T)

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