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BMRB: 4617


4617
1DXW
Structure of hetero complex of non structural protein (NS) of hepatitis C virus (HCV) and synthetic peptidic compound
Authors
Barbato, G., Cicero, D.O., Cordier, F., Narjes, F., Gerlach, B., Sambucini, S., Grzesiek, S., Matassa, V.G., DeFrancesco, R., Bazzo, R.
Assembly
serine protease
Entity
1. serine protease (polymer, Thiol state: free and other bound), 186 monomers, 19610.31 Da Detail

APITAYSQQT RGLLGCIITS LTGRDKNQVE GEVQVVSTAT QSFLATCVNG VCWTVYHGAG SKTLAGPKGP ITQMYTNVDQ DLVGWQAPPG ARSLTPCTCG SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PVSYLKGSSG GPLLCPSGHA VGIFRAAVCT RGVAKAVDFV PVESMETTMR ASKKKK


2. modified tripeptide inhibitor (polymer, Thiol state: not present), 3 monomers, 409.3824 Da Detail

ELX


3. ZN (non-polymer), 65.409 Da
Total weight
20085.102 Da
Max. entity weight
19610.31 Da
Entity Connection
metal coordination 3 Detail
IDTypeValue orderAtom ID 1Atom ID 2
1metal coordinationsing1:CYS97:SG3:ZN1:ZN
2metal coordinationsing1:CYS99:SG3:ZN1:ZN
3metal coordinationsing1:CYS145:SG3:ZN1:ZN

Source organism
Hepatitis C virus (isolate BK)
Exptl. method
NMR
Refine. method
SIMULATED ANNEALING
Data set
assigned_chemical_shifts, coupling_constants
Chem. Shift Complete
Sequence coverage: 70.9 %, Completeness: 34.2 %, Completeness (bb): 50.0 % Detail
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Polymer type: polypeptide(L)

Total13C
All34.2 % (276 of 807)34.2 % (276 of 807)
Backbone50.0 % (272 of 544)50.0 % (272 of 544)
Sidechain32.3 % (139 of 431)32.3 % (139 of 431)
Aromatic 3.9 % (2 of 51) 3.9 % (2 of 51)
Methyl12.5 % (14 of 112)12.5 % (14 of 112)

1. serine protease

APITAYSQQT RGLLGCIITS LTGRDKNQVE GEVQVVSTAT QSFLATCVNG VCWTVYHGAG SKTLAGPKGP ITQMYTNVDQ DLVGWQAPPG ARSLTPCTCG SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PVSYLKGSSG GPLLCPSGHA VGIFRAAVCT RGVAKAVDFV PVESMETTMR ASKKKK

2. modified tripeptide inhibitor

ELX

Show sample condition
Sample

Pressure 1 atm, Temperature 298 K, pH 6.6


#NameIsotope labelingTypeConcentration
1serine protease0.0 ~ 0.0 mM

Protein Blocks Logo
Calculated from 20 models in PDB: 1DXW, Strand ID: A Detail

Coupling constant
91 J values in 1 lists
Pressure 1 atm, Temperature 298 K, pH 6.6 Detail
Release date
2000-09-06
Citation
Inhibitor binding induces active site stabilization of the HCV NS3 protein serine protease domain
Barbato, G., Cicero, D.O., Cordier, F., Narjes, F., Gerlach, B., Sambucini, S., Grzesiek, S., Matassa, V.G., DeFrancesco, R., Bazzo, R.
EMBO J. (2000), 19, 1195-1206, PubMed 10716920 , DOI 10.1093/emboj/19.6.1195 ,
Related entities 1. serine protease, : 33 entities Detail
More details for 33 related entities
Experiments performed 1 experiments Detail
nullKeywords Hydrolase, hepatitis C virus, non structural protein, serine protease