Structure of PDB 5mmb Chain A Binding Site BS06

Receptor Information
>5mmb 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 IDOUY
InChIInChI=1S/C20H18F2N4O5/c1-31-15(27)5-2-10-6-13-17(23)16(20(29)26(30)18(13)24-8-10)19(28)25-9-11-3-4-12(21)7-14(11)22/h3-4,6-8,30H,2,5,9,23H2,1H3,(H,25,28)
InChIKeyJVWFVALMCGSXOC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)CCc1cc2c(nc1)N(C(=O)C(=C2N)C(=O)NCc3ccc(cc3F)F)O
CACTVS 3.385COC(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F
FormulaC20 H18 F2 N4 O5
Namemethyl 3-[5-azanyl-6-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-8-oxidanyl-7-oxidanylidene-1,8-naphthyridin-3-yl]propanoate
ChEMBLCHEMBL4072381
DrugBank
ZINC
PDB chain5mmb Chain A Residue 417 [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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PDB5mmb Structure-Guided Optimization of HIV Integrase Strand Transfer Inhibitors.
Resolution2.77 Å
Binding residue
(original residue number in PDB)		D128 D185 Q186 Y212 P214 E221
Binding residue
(residue number reindexed from 1)		D120 D177 Q178 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5mmb, PDBe:5mmb, PDBj:5mmb
PDBsum5mmb
PubMed28737946
UniProtP14350|POL_FOAMV Pro-Pol polyprotein (Gene Name=pol)

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