Structure of PDB 4ztj Chain A Binding Site BS06

Receptor Information
>4ztj 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 ID4RT
InChIInChI=1S/C24H23ClFN3O5/c1-27-21(33)18-14-5-7-28(10-12-2-3-16(26)15(25)8-12)20(32)17(14)19(31)22(34)29(18)24(27)6-4-13-9-23(13,24)11-30/h2-3,8,13,30-31H,4-7,9-11H2,1H3/t13-,23-,24+/m1/s1
InChIKeyCMKPKOVJKYIZNW-DHTHFVMWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N13C5(N(C)C(C1=C4CCN(Cc2ccc(F)c(Cl)c2)C(=O)C4=C(C3=O)O)=O)C6(C(CC5)C6)CO
OpenEye OEToolkits 1.9.2CN1C(=O)C2=C3CCN(C(=O)C3=C(C(=O)N2[C@]14CC[C@H]5[C@@]4(C5)CO)O)Cc6ccc(c(c6)Cl)F
CACTVS 3.385CN1C(=O)C2=C3CCN(Cc4ccc(F)c(Cl)c4)C(=O)C3=C(O)C(=O)N2[C]15CC[CH]6C[C]56CO
CACTVS 3.385CN1C(=O)C2=C3CCN(Cc4ccc(F)c(Cl)c4)C(=O)C3=C(O)C(=O)N2[C@]15CC[C@@H]6C[C@]56CO
OpenEye OEToolkits 1.9.2CN1C(=O)C2=C3CCN(C(=O)C3=C(C(=O)N2C14CCC5C4(C5)CO)O)Cc6ccc(c(c6)Cl)F
FormulaC24 H23 Cl F N3 O5
Name(1R,2S,5R)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-1-(hydroxymethyl)-2'-methyl-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
ChEMBLCHEMBL3623815
DrugBank
ZINCZINC000222587097
PDB chain4ztj Chain A Residue 408 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ztj Discovery of 2-Pyridinone Aminals: A Prodrug Strategy to Advance a Second Generation of HIV-1 Integrase Strand Transfer Inhibitors.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		D128 D185 Y212 P214 Q215 E221
Binding residue
(residue number reindexed from 1)		D121 D178 Y205 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:4ztj, PDBe:4ztj, PDBj:4ztj
PDBsum4ztj
PubMed26397965
UniProtP14350|POL_FOAMV Pro-Pol polyprotein (Gene Name=pol)

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