Structure of PDB 1dxw Chain A Binding Site BS01

Receptor Information
>1dxw Chain A (length=165) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGRDKNQVEGEVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPI
TQMYTNVDQDLVGWQAPPGARSLTPCTCGSSDLYLVTRHADVIPVRRRGD
SRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVP
VESMETTMRASKKKK
Ligand information
Ligand ID2ZF
InChIInChI=1S/C21H33F2N3O9/c1-10(2)8-13(18(31)24-12(9-14(22)23)16(29)19(32)33)25-17(30)11(6-7-15(27)28)26-20(34)35-21(3,4)5/h10-14H,6-9H2,1-5H3,(H,24,31)(H,25,30)(H,26,34)(H,27,28)(H,32,33)/t11-,12-,13-/m0/s1
InChIKeyWXVMZATZAOHPFR-AVGNSLFASA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)C[CH](NC(=O)[CH](CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)N[CH](CC(F)F)C(=O)C(O)=O
CACTVS 3.352CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
ACDLabs 10.04O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)C(=O)O)CC(F)F)CC(C)C)CCC(=O)O
FormulaC21 H33 F2 N3 O9
NameN-(tert-butoxycarbonyl)-L-alpha-glutamyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide
ChEMBLCHEMBL163917
DrugBank
ZINCZINC000013439194
PDB chain1dxw Chain A Residue 188 [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]
PDB1dxw Inhibitor Binding Induces Active Site Stabilisation of the Hcv Ns3 Protein Serine Protease Domain
ResolutionN/A
Binding residue
(original residue number in PDB)		H57 L135 K136 G137 S139 R155 A156 A157 C159
Binding residue
(residue number reindexed from 1)		H36 L114 K115 G116 S118 R134 A135 A136 C138
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D81 G137 S139
Catalytic site (residue number reindexed from 1) H36 D60 G116 S118
Enzyme Commision number 3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0008236 serine-type peptidase activity
GO:0016787 hydrolase activity
Biological Process
GO:0006508 proteolysis
GO:0019062 virion attachment to host cell
GO:0019087 transformation of host cell by virus
GO:0046718 symbiont entry into host cell
Cellular Component
GO:0016020 membrane
GO:0033644 host cell membrane
GO:0044423 virion component

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1dxw, PDBe:1dxw, PDBj:1dxw
PDBsum1dxw
PubMed10716920
UniProtQ8QW30

[Back to BioLiP]