Structure of PDB 3l2v Chain A Binding Site BS06

Receptor Information
>3l2v Chain A (length=365) Species: 11963 (Human spumaretrovirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AELDQLLQGHYIKGYPKQYTYFLEDGKVKVSRPEGVKIIPPQSDRQKIVL
QAHNLAHTGREATLLKIANLYWWPNMRKDVVKQLGRCQQCLITNASNKAS
GPILRPDRPQKPFDKFFIDYIGPLPPSQGYLYVLVVVDGMTGFTWLYPTK
APSTSATVKSLNVLTSIAIPKVIHSDQGAAFTSSTFAEWAKERGIHLEFS
TPYHPQSSGKVERKNSDIKRLLTKLLVGRPTKWYDLLPVVQLALNNTYSP
VLKYTPHQLLFGIDSNTPFANQDTLDLTREEELSLLQEIRTSLYHPSTPP
ASSRSWSPVVGQLVQERVARPASLRPRWHKPSTVLKVLNPRTVVILDHLG
NNRTVSIDNLKPTSH
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 chain3l2v Chain A Residue 397 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3l2v Retroviral intasome assembly and inhibition of DNA strand transfer
Resolution3.2 Å
Binding residue
(original residue number in PDB)		D128 D185 Y212 P214 E221
Binding residue
(residue number reindexed from 1)		D119 D176 Y203 P205 E212
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.26.4: ribonuclease H.
3.4.23.-
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
Biological Process
GO:0015074 DNA integration

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Molecular Function
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Biological Process
External links
PDB RCSB:3l2v, PDBe:3l2v, PDBj:3l2v
PDBsum3l2v
PubMed20118915
UniProtP14350|POL_FOAMV Pro-Pol polyprotein (Gene Name=pol)

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