Structure of PDB 5fro Chain A Binding Site BS06

Receptor Information
>5fro Chain A (length=367) Species: 11963 (Human spumaretrovirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAELDQLLQGHYIKGYPKQYTYFLEDGKVKVSRPEGVKIIPPQSDRQKIV
LQAHNLAHTGREATLLKIANLYWWPNMRKDVVKQLGRCQQCLITNASNKA
SGPILRPDRPQKPFDKFFIDYIGPLPPSQGYLYVLVVVDGMTGFTWLYPT
KAPSTSATVKSLNVLTSIAIPKVIHSDQGAAFTSSTFAEWAKERGIHLEF
STPYHPQSSGKVERKNSDIKRLLTKLLVGRPTKWYDLLPVVQLALNNTYS
PVLKYTPHQLLFGIDSNTPFANQDTLDLTREEELSLLQEIRTSLYHPSTP
PASSRSWSPVVGQLVQERVARPASLRPRWHKPSTVLKVLNPRTVVILDHL
GNNRTVSIDNLKPTSHQ
Ligand information
Ligand IDXXJ
InChIInChI=1S/C24H20F2N4O5S/c25-16-7-6-15(19(26)11-16)13-29-23(31)20-21(27)18-10-14(12-28-22(18)30(33)24(20)32)8-9-36(34,35)17-4-2-1-3-5-17/h1-7,10-12,33H,8-9,13,27H2,(H,29,31)
InChIKeyGNATXMRYUGEZME-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CC[S](=O)(=O)c4ccccc4)cc13
OpenEye OEToolkits 1.7.6c1ccc(cc1)S(=O)(=O)CCc2cc3c(nc2)N(C(=O)C(=C3N)C(=O)NCc4ccc(cc4F)F)O
FormulaC24 H20 F2 N4 O5 S
Name4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000263620469
PDB chain5fro Chain A Residue 1376 [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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PDB5fro HIV-1 Integrase Strand Transfer Inhibitors with Reduced Susceptibility to Drug Resistant Mutant Integrases.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		D128 D185 Q186 G187 Y212 P214 E221
Binding residue
(residue number reindexed from 1)		D120 D177 Q178 G179 Y204 P206 E213
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:5fro, PDBe:5fro, PDBj:5fro
PDBsum5fro
PubMed26808478
UniProtP14350|POL_FOAMV Pro-Pol polyprotein (Gene Name=pol)

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