Structure of PDB 2gc8 Chain A Binding Site BS01

Receptor Information
>2gc8 Chain A (length=557) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPE
KGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQR
VEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEAR
QAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAS
AACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPP
GDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETA
RHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGA
CYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVW
RHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPDLSGWFVAGY
SGGDIYH
Ligand information
Ligand ID885
InChIInChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyOWYKAFABUYXQLE-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc(c(N)cc1Cl)[S](=O)(=O)N2CCC[CH]2C(O)=O
CACTVS 3.341Cc1cc(c(N)cc1Cl)[S](=O)(=O)N2CCC[C@H]2C(O)=O
ACDLabs 10.04O=C(O)C2N(S(=O)(=O)c1cc(c(Cl)cc1N)C)CCC2
OpenEye OEToolkits 1.5.0Cc1cc(c(cc1Cl)N)S(=O)(=O)N2CCCC2C(=O)O
OpenEye OEToolkits 1.5.0Cc1cc(c(cc1Cl)N)S(=O)(=O)[N@@]2CCC[C@H]2C(=O)O
FormulaC12 H15 Cl N2 O4 S
Name1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE;
1-(2-AMINO-4-CHLORO-5-METHYLPHENYLSULFONYL)PYRROLIDINE-2-CARBOXYLIC ACID
ChEMBLCHEMBL210593
DrugBankDB07273
ZINCZINC000013687256
PDB chain2gc8 Chain A Residue 579 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2gc8 Discovery of Proline Sulfonamides as Potent and Selective Hepatitis C Virus NS5b Polymerase Inhibitors. Evidence for a New NS5b Polymerase Binding Site.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R200 C366 L384 M414 Y415 Q446 Y448 G449
Binding residue
(residue number reindexed from 1)		R200 C366 L384 M414 Y415 Q446 Y448 G449
Annotation score1
Binding affinityMOAD: ic50=3.1uM
PDBbind-CN: -logKd/Ki=5.51,IC50=3.1uM
Enzymatic activity
Enzyme Commision number 3.4.21.98: hepacivirin.
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003968 RNA-dependent RNA polymerase activity
Biological Process
GO:0039694 viral RNA genome replication

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Molecular Function
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Biological Process
External links
PDB RCSB:2gc8, PDBe:2gc8, PDBj:2gc8
PDBsum2gc8
PubMed16722622
UniProtQ99AU2

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