Structure of PDB 4be1 Chain A Binding Site BS06

Receptor Information
>4be1 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 IDCI4
InChIInChI=1S/C15H11ClFNO3/c16-10-3-1-2-9(13(10)17)7-18-6-8-4-5-11(19)14(20)12(8)15(18)21/h1-5,19-20H,6-7H2
InChIKeyICSLEKWAWMLPBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc2CN(Cc3cccc(Cl)c3F)C(=O)c2c1O
ACDLabs 12.01Clc1cccc(c1F)CN3C(=O)c2c(O)c(O)ccc2C3
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)Cl)F)CN2Cc3ccc(c(c3C2=O)O)O
FormulaC15 H11 Cl F N O3
Name2-(3-chloro-2-fluorobenzyl)-6,7-dihydroxy-2,3-dihydro-1H-isoindol-1-one;
XZ-116
ChEMBLCHEMBL549886
DrugBank
ZINCZINC000043016855
PDB chain4be1 Chain A Residue 1383 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4be1 Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase.
Resolution2.71 Å
Binding residue
(original residue number in PDB)		D128 D185 P214 E221
Binding residue
(residue number reindexed from 1)		D121 D178 P207 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:4be1, PDBe:4be1, PDBj:4be1
PDBsum4be1
PubMed23075516
UniProtP14350|POL_FOAMV Pro-Pol polyprotein (Gene Name=pol)

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