Structure of PDB 7oug Chain E Binding Site BS07

Receptor Information
>7oug Chain E (length=278) Species: 33747 (Simian T-lymphotropic virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPAKLHSFTHCGQAALTLHGATTTEALNILHSCHACRKNNPQHQMPRGHI
RRGLLPNHIWQGDITHFKYKNTLYRLHVWVDTFSGSVSATHKKRETSSEA
ISSLLHAIAHLGRPSHINTDNGPAYASQEFQHACTSLAIRHTTHIPYNPT
SSGLVERTNGILKTLLYKYFSDNPNLPMDNALSVALWTINHLNVLTHCQK
TRWQLHHSPRLPPIPEEKPVTTSKTHWYYFKIPGLNSRQWKGPQRALQEA
AGAALIPVSDTAAQWIPWKLLKRAVCPR
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 chain7oug Chain E Residue 304 [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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PDB7oug Structural basis for the inhibition of HTLV-1 integration inferred from cryo-EM deltaretroviral intasome structures.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		D65 D122 Y149 P151 E158
Binding residue
(residue number reindexed from 1)		D63 D120 Y147 P149 E156
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0008270 zinc ion binding
Biological Process
GO:0015074 DNA integration

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Molecular Function
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Biological Process
External links
PDB RCSB:7oug, PDBe:7oug, PDBj:7oug
PDBsum7oug
PubMed34404793
UniProtQ4QY51

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