Structure of PDB 1c1c Chain A Binding Site BS01

Receptor Information
>1c1c 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
GPENPYNTPVFAIKKKTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKK
KKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQG
WKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKI
EELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSW
TVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELE
LAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTG
KYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWW
TEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKL
GKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYA
LGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAH
Ligand information
Ligand ID612
InChIInChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)
InChIKeyJKXLRLDPSLZEDD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2CCCCC2
ACDLabs 10.04O=C2C(=C(SC1CCCCC1)N(C(=O)N2)COCC)C(C)C
CACTVS 3.341CCOCN1C(=O)NC(=O)C(=C1SC2CCCCC2)C(C)C
FormulaC16 H26 N2 O3 S
Name6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione;
TNK-6123
ChEMBLCHEMBL141966
DrugBankDB07184
ZINCZINC000002008218
PDB chain1c1c 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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PDB1c1c 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 V106 Y181 Y188 F227 W229 H235 Y318
Binding residue
(residue number reindexed from 1)		L98 K99 K101 V104 Y179 Y186 F225 W227 H233 Y316
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1c1c, PDBe:1c1c, PDBj:1c1c
PDBsum1c1c
PubMed10579814
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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