BMRB: 26933

Backbone assignment of unlinked NS2B-NS3 Protease of Zika Virus in complex with acetyl-lysine-arginine aldehyde

Authors

Li, Y., Zhang, Z., Phoo, W., Loh, Y., Wang, W., Chen, M., Liu, S., Hung, A., Keller, T., Luo, D., Kang, C.

Assembly

NS2B-NS3 Protease from Zika Virus in complex with acetyl-lysine-arginine aldehyde

Entity

1. NS2B fragment (polymer, Thiol state: all free), 73 monomers, 8023.643 Da Detail

MGSSHHHHHH SSGLVPRGSH MTGKSVDMYI ERAGDITWEK DAEVTGNSPR LDVALDESGD FSLVEEDGPP MRE

2. NS3 fragment (polymer, Thiol state: all free), 178 monomers, 18987.38 Da Detail

GSGALWDVPA PKEVKKGETT DGVYRVMTRK LLGSTQVGVG VMQEGVFHTM WHVTKGAALR SGEGRLDPYW GDVKQDLVSY CGPWKLDAAW DGLSEVQLLA VPPGERAKNI QTLPGIFKTK DGDIGAVALD YPAGTSGSPI LDKCGRVIGL YGNGVVIKNG SYVSAITQGK REEETPVE

3. NS2B-NS3 Protease from Zika Virus in complex with acetyl-lysine-arginine aldehyde, entity 7HS (non-polymer), 328.411 Da

Total weight

27339.434 Da

Max. entity weight

18987.38 Da

Entity Connection

covalent 1 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	covalent	sing	2:SER136:SG	3:7HS1:CAO

Source organism

Zika virus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 32.3 %, Completeness: 15.9 %, Completeness (bb): 24.9 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	15.9 % (440 of 2769)	10.8 % (155 of 1431)	19.6 % (213 of 1085)	28.5 % (72 of 253)
Backbone	24.9 % (368 of 1478)	18.8 % (98 of 522)	27.5 % (198 of 719)	30.4 % (72 of 237)
Sidechain	8.8 % (132 of 1508)	6.3 % (57 of 909)	12.9 % (75 of 583)	0.0 % (0 of 16)
Aromatic	0.0 % (0 of 194)	0.0 % (0 of 97)	0.0 % (0 of 91)	0.0 % (0 of 6)
Methyl	14.1 % (37 of 262)	16.0 % (21 of 131)	12.2 % (16 of 131)

1. NS2B fragment

MGSSHHHHHH SSGLVPRGSH MTGKSVDMYI ERAGDITWEK DAEVTGNSPR LDVALDESGD FSLVEEDGPP MRE

2. NS3 fragment

GSGALWDVPA PKEVKKGETT DGVYRVMTRK LLGSTQVGVG VMQEGVFHTM WHVTKGAALR SGEGRLDPYW GDVKQDLVSY CGPWKLDAAW DGLSEVQLLA VPPGERAKNI QTLPGIFKTK DGDIGAVALD YPAGTSGSPI LDKCGRVIGL YGNGVVIKNG SYVSAITQGK REEETPVE

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Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3, Details 20 mM HEPES, pH7.3, 150 mM NaCl, 1 mM DTT.

#	Name	Isotope labeling	Type	Concentration
1	NS2B_fragment	[U-13C; U-15N; U-2H]		0.8 mM
2	NS3_fragment	[U-13C; U-15N; U-2H]		0.8 mM
3	HEPES	natural abundance		20 mM
4	sodium chloride	natural abundance		150 mM
5	DTT	natural abundance		1 mM

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Chem. Shift Complete2

Sequence coverage: 69.3 %, Completeness: 24.5 %, Completeness (bb): 40.0 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	24.5 % (1359 of 5538)	14.6 % (417 of 2862)	32.9 % (714 of 2170)	45.1 % (228 of 506)
Backbone	40.0 % (1182 of 2956)	26.8 % (280 of 1044)	46.9 % (674 of 1438)	48.1 % (228 of 474)
Sidechain	12.7 % (384 of 3016)	7.5 % (137 of 1818)	21.2 % (247 of 1166)	0.0 % (0 of 32)
Aromatic	1.5 % (6 of 388)	1.5 % (3 of 194)	1.6 % (3 of 182)	0.0 % (0 of 12)
Methyl	14.1 % (74 of 524)	13.7 % (36 of 262)	14.5 % (38 of 262)

1. NS2B fragment

MGSSHHHHHH SSGLVPRGSH MTGKSVDMYI ERAGDITWEK DAEVTGNSPR LDVALDESGD FSLVEEDGPP MRE

2. NS3 fragment

GSGALWDVPA PKEVKKGETT DGVYRVMTRK LLGSTQVGVG VMQEGVFHTM WHVTKGAALR SGEGRLDPYW GDVKQDLVSY CGPWKLDAAW DGLSEVQLLA VPPGERAKNI QTLPGIFKTK DGDIGAVALD YPAGTSGSPI LDKCGRVIGL YGNGVVIKNG SYVSAITQGK REEETPVE

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3, Details 20 mM HEPES, pH7.3, 150 mM NaCl, 1 mM DTT.

#	Name	Isotope labeling	Type	Concentration
1	NS2B_fragment	[U-13C; U-15N; U-2H]		0.8 mM
2	NS3_fragment	[U-13C; U-15N; U-2H]		0.8 mM
3	HEPES	natural abundance		20 mM
4	sodium chloride	natural abundance		150 mM
5	DTT	natural abundance		1 mM

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LACS Plot; CA

Referencing offset: 0.76 ppm, Outliers: 1 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	internal	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	internal	indirect	0.1013291

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LACS Plot; CB

Referencing offset: 0.76 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	internal	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	internal	indirect	0.1013291

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LACS Plot; CO

Referencing offset: 0.56 ppm, Outliers: 4 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	internal	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	internal	indirect	0.1013291

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Protein Blocks Logo

Calculated from 1 models in PDB: 5H6V, Strand ID: A, B Detail

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Release date

2016-11-03

Citation

Structural Dynamics of Zika Virus NS2B-NS3 Protease Binding to Dipeptide Inhibitors
Li, Y., Zhang, Z., Phoo, W.W., Loh, Y.R., Wang, W., Liu, S., Chen, M.W., Hung, A.W., Keller, T.H., Luo, D., Kang, C.
Structure (2017), 2126, 30186-30187, PubMed 28689970 , DOI 10.1016/j.str.2017.06.006 , Abstract

Related entities 1. NS2B fragment, : 10 entities Detail

Experiments performed 8 experiments Detail