Structure of PDB 3ffi Chain A Binding Site BS01

Receptor Information
>3ffi Chain A (length=549) Species: 11706 (HIV-1 M:B_HXB2R) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKI
GPENPYNTPVFAIKTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKK
SVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWK
GSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEE
LRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTV
NDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELA
ENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKY
ARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTE
YWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGK
AGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALG
IIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVS
Ligand information
Ligand ID3OB
InChIInChI=1S/C25H23ClN4O3/c1-29(2)24-22(33-21-10-16(14-27)9-19(26)11-21)12-20(28-25(24)32)13-23(31)30-8-7-17-5-3-4-6-18(17)15-30/h3-6,9-12H,7-8,13,15H2,1-2H3,(H,28,32)
InChIKeyCLCCLHPVIUSCJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)C1=C(C=C(NC1=O)CC(=O)N2CCc3ccccc3C2)Oc4cc(cc(c4)Cl)C#N
CACTVS 3.341CN(C)C1=C(Oc2cc(Cl)cc(c2)C#N)C=C(CC(=O)N3CCc4ccccc4C3)NC1=O
ACDLabs 10.04O=C2C(N(C)C)=C(Oc1cc(C#N)cc(Cl)c1)C=C(N2)CC(=O)N4Cc3ccccc3CC4
FormulaC25 H23 Cl N4 O3
Name3-chloro-5-({6-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3-(dimethylamino)-2-oxo-1,2-dihydropyridin-4-yl}oxy)benzonitrile
ChEMBLCHEMBL1230172
DrugBank
ZINCZINC000058660612
PDB chain3ffi Chain A Residue 561 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ffi Pyridone Diaryl Ether Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L100 K101 K102 K103 K104 V106 V179 Y181 Y188 G190 P225 F227 W229 L234 P236 Y318
Binding residue
(residue number reindexed from 1)		L96 K97 K98 K99 K100 V102 V175 Y177 Y184 G186 P221 F223 W225 L230 P232 Y314
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.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003964 RNA-directed DNA polymerase activity
GO:0004523 RNA-DNA hybrid ribonuclease activity
Biological Process
GO:0006278 RNA-templated DNA biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3ffi, PDBe:3ffi, PDBj:3ffi
PDBsum3ffi
PubMed
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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