Structure of PDB 4be2 Chain A Binding Site BS06

Receptor Information
>4be2 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 IDXZ2
InChIInChI=1S/C17H16ClFN2O5S/c1-20(2)27(25,26)14-6-13(22)16(23)15-10(14)8-21(17(15)24)7-9-3-4-12(19)11(18)5-9/h3-6,22-23H,7-8H2,1-2H3
InChIKeyAUHJAAAKTCEGOJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN(C)[S](=O)(=O)c1cc(O)c(O)c2C(=O)N(Cc3ccc(F)c(Cl)c3)Cc12
OpenEye OEToolkits 1.7.6CN(C)S(=O)(=O)c1cc(c(c2c1CN(C2=O)Cc3ccc(c(c3)Cl)F)O)O
ACDLabs 12.01O=S(=O)(c2cc(O)c(O)c1C(=O)N(Cc12)Cc3ccc(F)c(Cl)c3)N(C)C
FormulaC17 H16 Cl F N2 O5 S
Name2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide
ChEMBL
DrugBank
ZINCZINC000095921389
PDB chain4be2 Chain D Residue 1018 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4be2 Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		D128 D185 P214 Q215 E221
Binding residue
(residue number reindexed from 1)		D121 D178 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:4be2, PDBe:4be2, PDBj:4be2
PDBsum4be2
PubMed23075516
UniProtP14350|POL_FOAMV Pro-Pol polyprotein (Gene Name=pol)

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