Structure of PDB 1tl1 Chain A Binding Site BS01

Receptor Information
>1tl1 Chain A (length=517) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPE
NPYNTPVFAIKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVL
DVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAI
FQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHL
LRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQK
LVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREI
LKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRG
AHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQAT
WIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDAGYVTNRGRQKVVTLT
DTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQ
IIEQLIKKEKVYLAWVP
Ligand information
Ligand IDH18
InChIInChI=1S/C18H22ClNO2S/c1-2-6-14-17(23(22)13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)/t23-/m1/s1
InChIKeyQRBUGQMJMFAHKS-HSZRJFAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5CCCC1=C(c2cc(ccc2NC1=O)Cl)[S@](=O)C3CCCCC3
CACTVS 3.385CCCC1=C(c2cc(Cl)ccc2NC1=O)[S@](=O)C3CCCCC3
OpenEye OEToolkits 1.7.5CCCC1=C(c2cc(ccc2NC1=O)Cl)S(=O)C3CCCCC3
ACDLabs 10.04Clc3ccc1c(C(=C(C(=O)N1)CCC)S(=O)C2CCCCC2)c3
CACTVS 3.385CCCC1=C(c2cc(Cl)ccc2NC1=O)[S](=O)C3CCCCC3
FormulaC18 H22 Cl N O2 S
Name6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)-ONE
ChEMBL
DrugBankDB07869
ZINCZINC000013585216
PDB chain1tl1 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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PDB1tl1 Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L100 K101 V179 Y181 Y188 F227 W229 L234 H235 P236 Y318
Binding residue
(residue number reindexed from 1)		L91 K92 V170 Y172 Y179 F218 W220 L225 H226 P227 Y309
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.42,IC50=0.38uM
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:1tl1, PDBe:1tl1, PDBj:1tl1
PDBsum1tl1
PubMed15537346
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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