Structure of PDB 1c1b Chain A Binding Site BS01

Receptor Information
>1c1b Chain A (length=537) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKI
GPENPYNTPVFAIKKKWRKLVDFRELNKRTQDFWQLGIPHPAGLKKKKSV
TVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGS
PAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELR
QHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVND
IQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAEN
REILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYAR
MRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYW
QATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAG
YVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGII
QAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIG
Ligand information
Ligand IDGCA
InChIInChI=1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)
InChIKeyNVGVZWUORYLPAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1C(=C(N(C(=O)N1)COCC)Cc2cc(cc(c2)C)C)C(C)C
OpenEye OEToolkits 1.5.0CCOCN1C(=C(C(=O)NC1=O)C(C)C)Cc2cc(cc(c2)C)C
CACTVS 3.341CCOCN1C(=O)NC(=O)C(=C1Cc2cc(C)cc(C)c2)C(C)C
FormulaC19 H26 N2 O3
Name6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL;
GCA-186
ChEMBLCHEMBL319139
DrugBankDB07820
ZINCZINC000002008220
PDB chain1c1b 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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PDB1c1b Design of MKC-442 (emivirine) analogues with improved activity against drug-resistant HIV mutants.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L100 K101 K103 Y188 F227 W229 H235 P236 Y318
Binding residue
(residue number reindexed from 1)		L94 K95 K97 Y182 F221 W223 H229 P230 Y312
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:1c1b, PDBe:1c1b, PDBj:1c1b
PDBsum1c1b
PubMed10579814
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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