Structure of PDB 1jla Chain A Binding Site BS01

Receptor Information
>1jla Chain A (length=547) 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
GPENPYNTPVFAIKKKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKK
SVTVLDVGDAYFSVPLDEDFRKYTAFTIPSIETPGIRYQYNVLPQGWKGS
PAIFQSSMTKILEPFRKQNPDIVICQYMDDLYVGSDLEIGQHRTKIEELR
QHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVND
IQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAEN
REILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYAR
MRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYW
QATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAG
YVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGII
QAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVS
Ligand information
Ligand IDTNK
InChIInChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)
InChIKeyKSAAUHMSLCPIEX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C1=C(Cc2ccccc2)N(COCc3ccccc3)C(=O)NC1=O
ACDLabs 10.04O=C1C(=C(N(C(=O)N1)COCc2ccccc2)Cc3ccccc3)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C1=C(N(C(=O)NC1=O)COCc2ccccc2)Cc3ccccc3
FormulaC22 H24 N2 O3
Name6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL
ChEMBLCHEMBL436546
DrugBankDB08634
ZINCZINC000003580965
PDB chain1jla Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jla Structural mechanisms of drug resistance for mutations at codons 181 and 188 in HIV-1 reverse transcriptase and the improved resilience of second generation non-nucleoside inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K101 K103 V106 Y188 G190 F227 W229 L234 P236
Binding residue
(residue number reindexed from 1)		K97 K99 V102 Y182 G184 F221 W223 L228 P230
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:1jla, PDBe:1jla, PDBj:1jla
PDBsum1jla
PubMed11575933
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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