Structure of PDB 6ul5 Chain A Binding Site BS01

Receptor Information
>6ul5 Chain A (length=556) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKIS
KIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPA
GLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNV
LPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQH
RTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPE
KDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEE
AELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKN
LKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETW
ETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANR
ETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTD
SQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQV
DKLVSA
Ligand information
Ligand IDQAG
InChIInChI=1S/C24H16FN5OS/c1-14-10-16(4-3-8-26)11-15(2)21(14)31-23-22-20(7-9-32-22)29-24(30-23)28-18-6-5-17(13-27)19(25)12-18/h3-7,9-12H,1-2H3,(H,28,29,30)/b4-3+
InChIKeyWJBQILBCHRFMQR-ONEGZZNKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)Nc4ccc(c(c4)F)C#N)C)/C=C/C#N
ACDLabs 12.01N#CC=[C@H]c4cc(C)c(Oc2c1sccc1nc(n2)Nc3cc(F)c(C#N)cc3)c(c4)C
CACTVS 3.385Cc1cc(/C=C/C#N)cc(C)c1Oc2nc(Nc3ccc(C#N)c(F)c3)nc4ccsc24
CACTVS 3.385Cc1cc(C=CC#N)cc(C)c1Oc2nc(Nc3ccc(C#N)c(F)c3)nc4ccsc24
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)Nc4ccc(c(c4)F)C#N)C)C=CC#N
FormulaC24 H16 F N5 O S
Name4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile
ChEMBLCHEMBL4442726
DrugBank
ZINC
PDB chain6ul5 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6ul5 Discovery and Characterization of Fluorine-Substituted Diarylpyrimidine Derivatives as Novel HIV-1 NNRTIs with Highly Improved Resistance Profiles and Low Activity for the hERG Ion Channel.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		L100 K101 K103 Y181 Y188 F227 W229 L234 H235 P236 Y318
Binding residue
(residue number reindexed from 1)		L102 K103 K105 Y183 Y190 F229 W231 L236 H237 P238 Y320
Annotation score1
Binding affinityMOAD: ic50=36.2nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ul5, PDBe:6ul5, PDBj:6ul5
PDBsum6ul5
PubMed31935327
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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