Structure of PDB 3eyd Chain A Binding Site BS04

Receptor Information
>3eyd Chain A (length=181) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCING
VCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCTCG
SSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHA
VGLFRAAVCTRGVAKAVDFIPVENLETTMRS
Ligand information
Ligand IDBE8
InChIInChI=1S/C29H54BN5O7S/c1-27(2,3)19(16-34(9)43(10,41)42)31-26(38)33-23(28(4,5)6)25(37)35-15-18-21(29(18,7)8)22(35)24(36)32-20(30(39)40)14-17-12-11-13-17/h17-23,39-40H,11-16H2,1-10H3,(H,32,36)(H2,31,33,38)/t18-,19+,20-,21-,22-,23+/m0/s1
InChIKeyKGZWDDBJGGJYLY-WKOLOUIMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0B(C(CC1CCC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC(CN(C)S(=O)(=O)C)C(C)(C)C)(O)O
CACTVS 3.341CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CCC3)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0B([C@H](CC1CCC1)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN(C)S(=O)(=O)C)C(C)(C)C)(O)O
ACDLabs 10.04O=C(N3C(C(=O)NC(B(O)O)CC1CCC1)C2C(C)(C2C3)C)C(NC(=O)NC(C(C)(C)C)CN(C)S(=O)(=O)C)C(C)(C)C
CACTVS 3.341CN(C[CH](NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CC3CCC3)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)[S](C)(=O)=O
FormulaC29 H54 B N5 O7 S
Name
ChEMBLCHEMBL453455
DrugBank
ZINCZINC000169871431
PDB chain3eyd Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3eyd Potent inhibitors of HCV-NS3 protease derived from boronic acids.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H57 R123 G137 S139 F154 R155 A156 A157 V158 C159
Binding residue
(residue number reindexed from 1)		H57 R123 G137 S139 F154 R155 A156 A157 V158 C159
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.70,Ki=0.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D81 G137 S139
Catalytic site (residue number reindexed from 1) H57 D81 G137 S139
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.21.98: hepacivirin.
3.4.22.-
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0008236 serine-type peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0019087 transformation of host cell by virus

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3eyd, PDBe:3eyd, PDBj:3eyd
PDBsum3eyd
PubMed19022670
UniProtP26664|POLG_HCV1 Genome polyprotein

[Back to BioLiP]