Structure of PDB 4be0 Chain A Binding Site BS06

Receptor Information
>4be0 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 IDBF3
InChIInChI=1S/C15H9ClFNO4/c16-9-3-1-2-7(12(9)17)6-18-14(21)8-4-5-10(19)13(20)11(8)15(18)22/h1-5,19-20H,6H2
InChIKeyWMFOJSRDGWZYSC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1ccc2C(=O)N(Cc3cccc(Cl)c3F)C(=O)c2c1O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)F)CN2C(=O)c3ccc(c(c3C2=O)O)O
ACDLabs 12.01Clc1cccc(c1F)CN3C(=O)c2ccc(O)c(O)c2C3=O
FormulaC15 H9 Cl F N O4
Name2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
ChEMBLCHEMBL556473
DrugBank
ZINCZINC000043023318
PDB chain4be0 Chain A Residue 1382 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4be0 Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase.
Resolution2.68 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4be0, PDBe:4be0, PDBj:4be0
PDBsum4be0
PubMed23075516
UniProtP14350|POL_FOAMV Pro-Pol polyprotein (Gene Name=pol)

[Back to BioLiP]