Structure of PDB 6wpj Chain A Binding Site BS03
Receptor Information
>6wpj Chain A (length=557) Species:
11706
(HIV-1 M:B_HXB2R) [
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PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKI
GPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGL
KKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLP
QGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRT
KIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKD
SWTVNDICKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAE
LELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLK
TGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWET
WWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRET
KLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQ
YALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDK
LVSAGIR
Ligand information
Ligand ID
D4T
InChI
InChI=1S/C10H15N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
InChIKey
ODSQODTUNULBHF-JGVFFNPUSA-N
SMILES
Software
SMILES
CACTVS 3.341
CC1=CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)C=C2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0
CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O
CACTVS 3.341
CC1=CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C=C2)C(=O)NC1=O
Formula
C10 H15 N2 O13 P3
Name
2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE
ChEMBL
CHEMBL485652
DrugBank
DB02887
ZINC
PDB chain
6wpj Chain A Residue 601 [
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Receptor-Ligand Complex Structure
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PDB
6wpj
Post-Catalytic Complexes with Emtricitabine or Stavudine and HIV-1 Reverse Transcriptase Reveal New Mechanistic Insights for Nucleotide Incorporation and Drug Resistance.
Resolution
2.73 Å
Binding residue
(original residue number in PDB)
K65 R72 D110 V111 G112 D113 A114 Y115 Q151 D185 K220
Binding residue
(residue number reindexed from 1)
K65 R72 D110 V111 G112 D113 A114 Y115 Q151 D185 K220
Annotation score
1
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:6wpj
,
PDBe:6wpj
,
PDBj:6wpj
PDBsum
6wpj
PubMed
33096918
UniProt
P04585
|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)
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