Structure of PDB 4ztf Chain A Binding Site BS04

Receptor Information
>4ztf Chain A (length=368) Species: 11963 (Human spumaretrovirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDAELDQLLQGHYIKGYPKQYTYFLEDGKVKVSRPEGVKIIPPQSDRQKI
VLQAHNLAHTGREATLLKIANLYWWPNMRKDVVKQLGRCQQCLITNASNK
ASGPILRPDRPQKPFDKFFIDYIGPLPPSQGYLYVLVVVDGMTGFTWLYP
TKAPSTSATVKSLNVLTSIAIPKVIHSDQGAAFTSSTFAEWAKERGIHLE
FSTPYHPQSSGKVERKNSDIKRLLTKLLVGRPTKWYDLLPVVQLALNNTY
SPVLKYTPHQLLFGIDSNTPFANQDTLDLTREEELSLLQEIRTSLYHPST
PPASSRSWSPVVGQLVQERVARPASLRPRWHKPSTVLKVLNPRTVVILDH
LGNNRTVSIDNLKPTSHQ
Ligand information
Ligand IDX2P
InChIInChI=1S/C25H25ClFN3O5/c1-12(31)10-29-23(34)20-15-5-7-28(11-13-2-3-18(27)17(26)8-13)22(33)19(15)21(32)24(35)30(20)25(29)6-4-14-9-16(14)25/h2-3,8,12,14,16,31-32H,4-7,9-11H2,1H3/t12-,14-,16+,25+/m0/s1
InChIKeySUYSDXIXCVFTRC-UCVJIWRCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@@H](CN1C(=O)C2=C3CCN(C(=O)C3=C(C(=O)N2[C@@]14CC[C@@H]5[C@H]4C5)O)Cc6ccc(c(c6)Cl)F)O
OpenEye OEToolkits 1.9.2CC(CN1C(=O)C2=C3CCN(C(=O)C3=C(C(=O)N2C14CCC5C4C5)O)Cc6ccc(c(c6)Cl)F)O
CACTVS 3.385C[CH](O)CN1C(=O)C2=C3CCN(Cc4ccc(F)c(Cl)c4)C(=O)C3=C(O)C(=O)N2[C]15CC[CH]6C[CH]56
CACTVS 3.385C[C@H](O)CN1C(=O)C2=C3CCN(Cc4ccc(F)c(Cl)c4)C(=O)C3=C(O)C(=O)N2[C@@]15CC[C@H]6C[C@@H]56
ACDLabs 12.01N13C5(N(CC(C)O)C(C1=C4CCN(Cc2ccc(F)c(c2)Cl)C(C4=C(C3=O)O)=O)=O)CCC6CC56
FormulaC25 H25 Cl F N3 O5
Name(1R,2R,5S)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-2'-[(2S)-2-hydroxypropyl]-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione
ChEMBLCHEMBL3623814
DrugBank
ZINCZINC000222573185
PDB chain4ztf Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ztf Discovery of 2-Pyridinone Aminals: A Prodrug Strategy to Advance a Second Generation of HIV-1 Integrase Strand Transfer Inhibitors.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D128 D185 G187 P214 Q215 E221
Binding residue
(residue number reindexed from 1)		D121 D178 G180 P207 Q208 E214
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:4ztf, PDBe:4ztf, PDBj:4ztf
PDBsum4ztf
PubMed26397965
UniProtP14350|POL_FOAMV Pro-Pol polyprotein (Gene Name=pol)

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