Structure of PDB 4o4g Chain A Binding Site BS01

Receptor Information
>4o4g Chain A (length=554) Species: 11678 (Human immunodeficiency virus type 1 BH10) [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
DKLV
Ligand information
Ligand ID2RT
InChIInChI=1S/C19H18N6/c1-12-8-13(2)17(14(3)9-12)24-19-22-11-21-18(25-19)23-16-6-4-15(10-20)5-7-16/h4-9,11H,1-3H3,(H2,21,22,23,24,25)
InChIKeySOPKWXMQSHLEKD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(c(c(c1)C)Nc2ncnc(n2)Nc3ccc(cc3)C#N)C
CACTVS 3.385Cc1cc(C)c(Nc2ncnc(Nc3ccc(cc3)C#N)n2)c(C)c1
ACDLabs 12.01N#Cc1ccc(cc1)Nc2ncnc(n2)Nc3c(cc(cc3C)C)C
FormulaC19 H18 N6
Name4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
ChEMBLCHEMBL71728
DrugBank
ZINCZINC000005930594
PDB chain4o4g Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4o4g A mechanistic and structural investigation of modified derivatives of the diaryltriazine class of NNRTIs targeting HIV-1 reverse transcriptase.
Resolution2.712 Å
Binding residue
(original residue number in PDB)		L100 K101 K103 V106 Y181 Y188 F227 L234 H235 P236 Y318
Binding residue
(residue number reindexed from 1)		L102 K103 K105 V108 Y183 Y190 F229 L236 H237 P238 Y320
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.05,Ki=9nM
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:4o4g, PDBe:4o4g, PDBj:4o4g
PDBsum4o4g
PubMed24726448
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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