Structure of PDB 1c0t Chain A Binding Site BS01

Receptor Information
>1c0t Chain A (length=491) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIETVPVKLKPGMDGPKVKQWPLTGKISNPYNTPVFAKLVDFRELNKRTQ
DFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFYQYNV
LPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQH
RTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPE
KDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEE
AELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKN
LKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETW
ETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANR
ETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTD
SQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAH
Ligand information
Ligand IDBM1
InChIInChI=1S/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3/t17-/m1/s1
InChIKeyFQVDJZWFSZSGGA-QGZVFWFLSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2c1c(cccc1)C3(SCCN23)c4cccc(c4)C
OpenEye OEToolkits 1.5.0Cc1cccc(c1)C23c4ccccc4C(=O)N2CCS3
OpenEye OEToolkits 1.5.0Cc1cccc(c1)[C@@]23c4ccccc4C(=O)N2CCS3
CACTVS 3.341Cc1cccc(c1)[C]23SCCN2C(=O)c4ccccc34
CACTVS 3.341Cc1cccc(c1)[C@]23SCCN2C(=O)c4ccccc34
FormulaC17 H15 N O S
Name(R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE;
BM+21.1326
ChEMBLCHEMBL430639
DrugBankDB07472
ZINCZINC000003871749
PDB chain1c0t 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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PDB1c0t Crystallographic analysis of the binding modes of thiazoloisoindolinone non-nucleoside inhibitors to HIV-1 reverse transcriptase and comparison with modeling studies.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		P95 V106 V179 Y181 Y188 W229 H235 Y318
Binding residue
(residue number reindexed from 1)		P60 V71 V131 Y133 Y140 W181 H187 Y270
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:1c0t, PDBe:1c0t, PDBj:1c0t
PDBsum1c0t
PubMed10508433
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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