Structure of PDB 7adu Chain A Binding Site BS05

Receptor Information
>7adu 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 IDR7K
InChIInChI=1S/C17H13F2N3O5/c18-10-2-1-8(11(19)5-10)6-21-16(25)13-14(24)12-9(7-23)3-4-20-15(12)22(27)17(13)26/h1-5,23-24,27H,6-7H2,(H,21,25)
InChIKeyYJOIFBSYIJCYQU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCc1ccnc2N(O)C(=O)C(=C(O)c12)C(=O)NCc3ccc(F)cc3F
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)F)CNC(=O)C2=C(c3c(ccnc3N(C2=O)O)CO)O
FormulaC17 H13 F2 N3 O5
Name~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-5-(hydroxymethyl)-1,4-bis(oxidanyl)-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7adu 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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PDB7adu HIV-1 Integrase Inhibitors with Modifications That Affect Their Potencies against Drug Resistant Integrase Mutants.
Resolution2.62 Å
Binding residue
(original residue number in PDB)		D128 D185 P214 E221
Binding residue
(residue number reindexed from 1)		D120 D177 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:7adu, PDBe:7adu, PDBj:7adu
PDBsum7adu
PubMed33686850
UniProtP14350|POL_FOAMV Pro-Pol polyprotein (Gene Name=pol)

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