Structure of PDB 1c0u Chain A Binding Site BS01

Receptor Information
>1c0u Chain A (length=539) 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
QGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRT
KIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKD
SWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAE
LELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLK
TGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWET
WWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRET
KLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQ
YALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAH
Ligand information
Ligand IDBM5
InChIInChI=1S/C18H15NO3S/c1-22-17(21)15-11-23-18(12-7-3-2-4-8-12)14-10-6-5-9-13(14)16(20)19(15)18/h2-10,15H,11H2,1H3/t15-,18+/m0/s1
InChIKeyJYIHODAXBBPFQF-MAUKXSAKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC(=O)[CH]1CS[C]2(N1C(=O)c3ccccc23)c4ccccc4
CACTVS 3.341COC(=O)[C@@H]1CS[C@]2(N1C(=O)c3ccccc23)c4ccccc4
OpenEye OEToolkits 1.5.0COC(=O)C1CSC2(N1C(=O)c3c2cccc3)c4ccccc4
ACDLabs 10.04O=C2c1c(cccc1)C3(SCC(N23)C(=O)OC)c4ccccc4
OpenEye OEToolkits 1.5.0COC(=O)[C@@H]1CS[C@]2(N1C(=O)c3c2cccc3)c4ccccc4
FormulaC18 H15 N O3 S
Name(R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER;
BM +50.0934
ChEMBL
DrugBankDB07473
ZINCZINC000003871752
PDB chain1c0u 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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PDB1c0u Crystallographic analysis of the binding modes of thiazoloisoindolinone non-nucleoside inhibitors to HIV-1 reverse transcriptase and comparison with modeling studies.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		L100 K103 V106 V179 I180 Y181 Y188 V189 W229 Y318
Binding residue
(residue number reindexed from 1)		L100 K103 V106 V179 I180 Y181 Y188 V189 W229 Y318
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:1c0u, PDBe:1c0u, PDBj:1c0u
PDBsum1c0u
PubMed10508433
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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