Structure of PDB 2ban Chain A Binding Site BS02

Receptor Information
>2ban Chain A (length=552) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKI
GPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGL
KKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLP
QGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRT
KIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKD
SWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAE
LELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLK
TGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWET
WWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRET
KLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQ
YALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDK
LV
Ligand information
Ligand ID357
InChIInChI=1S/C20H28N2O2/c1-6-17-15(3)21-20(23)19(22(4)10-11-24-5)18(17)13-16-9-7-8-14(2)12-16/h7-9,12H,6,10-11,13H2,1-5H3,(H,21,23)
InChIKeyUSWKTQVAABDFSY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCC1=C(C)NC(=O)C(=C1Cc2cccc(C)c2)N(C)CCOC
ACDLabs 10.04O=C1C(N(C)CCOC)=C(C(=C(N1)C)CC)Cc2cccc(c2)C
OpenEye OEToolkits 1.5.0CCC1=C(NC(=O)C(=C1Cc2cccc(c2)C)N(C)CCOC)C
OpenEye OEToolkits 1.5.0CCC1=C(NC(=O)C(=C1Cc2cccc(c2)C)[N@@](C)CCOC)C
FormulaC20 H28 N2 O2
Name5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-METHYLBENZYL)PYRIDIN-2(1H)-ONE
ChEMBLCHEMBL177275
DrugBankDB07018
ZINCZINC000005886429
PDB chain2ban Chain A Residue 562 [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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PDB2ban Crystal Structures for HIV-1 Reverse Transcriptase in Complexes with Three Pyridinone Derivatives: A New Class of Non-Nucleoside Inhibitors Effective against a Broad Range of Drug-Resistant Strains.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		L100 K101 K103 V179 Y181 Y188 G190 W229 L234 Y318
Binding residue
(residue number reindexed from 1)		L100 K101 K103 V179 Y181 Y188 G190 W229 L234 Y318
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.00,IC50=1nM
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
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Biological Process
External links
PDB RCSB:2ban, PDBe:2ban, PDBj:2ban
PDBsum2ban
PubMed16302798
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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