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Structure of PDB 1vru Chain A Binding Site BS01

Receptor Information
>1vru Chain A (length=526) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGP
ENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKK
KKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQG
WKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKI
EELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSW
TVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELE
LAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTG
KYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWW
TEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDAGYVTNRGR
QKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQS
ESELVNQIIEQLIKKEKVYLAWVPAH
Ligand information
Ligand IDAAP
InChIInChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1
InChIKeyCJPLEFFCVDQQFZ-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)c1ccc(C)cc1N[CH](C(N)=O)c2c(Cl)cccc2Cl
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)NC(c2c(cccc2Cl)Cl)C(=O)N)C(=O)C
ACDLabs 10.04Clc1cccc(Cl)c1C(Nc2cc(ccc2C(=O)C)C)C(=O)N
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)N[C@@H](c2c(cccc2Cl)Cl)C(=O)N)C(=O)C
CACTVS 3.341CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c2c(Cl)cccc2Cl
FormulaC17 H16 Cl2 N2 O2
NameALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE
ChEMBLCHEMBL1230770
DrugBankDB07332
ZINC
PDB chain1vru Chain A Residue 999 [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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PDB1vru High resolution structures of HIV-1 RT from four RT-inhibitor complexes.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L100 V106 Y181 Y188 G190 W229 Y318
Binding residue
(residue number reindexed from 1)		L98 V104 Y179 Y186 G188 W227 Y316
Annotation score1
Binding affinityMOAD: ic50=0.1uM
PDBbind-CN: -logKd/Ki=7.00,IC50=0.1uM
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:1vru, PDBe:1vru, PDBj:1vru
PDBsum1vru
PubMed7540934
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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