BMRB Entry 34347

Name: Assessment of a large enzyme-drug complex by proton-detected solid-state NMR without deuteration
Published: 2019-12-06

Click here to enlarge.

PDB ID: 6qeb
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR34347
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

Select model:

I am color blind

Download raw data. Direct link to this display. Help

Title:

Assessment of a large enzyme-drug complex by proton-detected solid-state NMR without deuteration

Deposition date:

2019-01-07

Original release date:

2019-12-06

Authors:

Vasa, S.

Citation:

Citation: Vasa, S.; Singh, H.; Grohe, K.; Linser, R.. "Assessment of a Large Enzyme-Drug Complex by Proton-Detected Solid-State NMR Spectroscopy without Deuteration." Angew. Chem. Int. Ed. Engl. 58, 5758-5762 (2019).
PubMed: 30688395

Assembly members:

Assembly members:
entity_1, polymer, 260 residues, 29289.062 Da.
entity_ZN, non-polymer, 65.409 Da.
entity_AZM, non-polymer, 222.245 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli K-12

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MSHHWGYGKHNGPEHWHKDF PIAKGERQSPVDIDTHTAKY DPSLKPLSVSYDQATSLRIL NNGHAFNVEFDDSQDKAVLK GGPLDGTYRLIQFHFHWGSL DGQGSEHTVDKKKYAAELHL VHWNTKYGDFGKAVQQPDGL AVLGIFLKVGSAKPGLQKVV DVLDSIKTKGKSADFTNFDP RGLLPESLDYWTYPGSLTTP PLLECVTWIVLKEPISVSSE QVLKFRKLNFNGEGEPEELM VDNWRPAQPLKNRQIKASFK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	934
15N chemical shifts	237
1H chemical shifts	1280

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_2	2
3	entity_3	3

Entities:

Entity 1, entity_1 260 residues - 29289.062 Da.

1	MET	SER	HIS	HIS	TRP	GLY	TYR	GLY	LYS	HIS
2	ASN	GLY	PRO	GLU	HIS	TRP	HIS	LYS	ASP	PHE
3	PRO	ILE	ALA	LYS	GLY	GLU	ARG	GLN	SER	PRO
4	VAL	ASP	ILE	ASP	THR	HIS	THR	ALA	LYS	TYR
5	ASP	PRO	SER	LEU	LYS	PRO	LEU	SER	VAL	SER
6	TYR	ASP	GLN	ALA	THR	SER	LEU	ARG	ILE	LEU
7	ASN	ASN	GLY	HIS	ALA	PHE	ASN	VAL	GLU	PHE
8	ASP	ASP	SER	GLN	ASP	LYS	ALA	VAL	LEU	LYS
9	GLY	GLY	PRO	LEU	ASP	GLY	THR	TYR	ARG	LEU
10	ILE	GLN	PHE	HIS	PHE	HIS	TRP	GLY	SER	LEU
11	ASP	GLY	GLN	GLY	SER	GLU	HIS	THR	VAL	ASP
12	LYS	LYS	LYS	TYR	ALA	ALA	GLU	LEU	HIS	LEU
13	VAL	HIS	TRP	ASN	THR	LYS	TYR	GLY	ASP	PHE
14	GLY	LYS	ALA	VAL	GLN	GLN	PRO	ASP	GLY	LEU
15	ALA	VAL	LEU	GLY	ILE	PHE	LEU	LYS	VAL	GLY
16	SER	ALA	LYS	PRO	GLY	LEU	GLN	LYS	VAL	VAL
17	ASP	VAL	LEU	ASP	SER	ILE	LYS	THR	LYS	GLY
18	LYS	SER	ALA	ASP	PHE	THR	ASN	PHE	ASP	PRO
19	ARG	GLY	LEU	LEU	PRO	GLU	SER	LEU	ASP	TYR
20	TRP	THR	TYR	PRO	GLY	SER	LEU	THR	THR	PRO
21	PRO	LEU	LEU	GLU	CYS	VAL	THR	TRP	ILE	VAL
22	LEU	LYS	GLU	PRO	ILE	SER	VAL	SER	SER	GLU
23	GLN	VAL	LEU	LYS	PHE	ARG	LYS	LEU	ASN	PHE
24	ASN	GLY	GLU	GLY	GLU	PRO	GLU	GLU	LEU	MET
25	VAL	ASP	ASN	TRP	ARG	PRO	ALA	GLN	PRO	LEU
26	LYS	ASN	ARG	GLN	ILE	LYS	ALA	SER	PHE	LYS

Entity 2, entity_2 - Zn - 65.409 Da.

1

ZN

Entity 3, entity_3 - C4 H6 N4 O3 S2 - 222.245 Da.

1

AZM

Samples:

sample_1: hCAII, [U-99% 13C; U-99% 15N], 1 mM

sample_conditions_1: ionic strength: 50 mM; pH: 7.5; pressure: 1 atm; temperature: 288 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N RFDR	sample_1	isotropic	sample_conditions_1
3D 1H-13C RFDR	sample_1	isotropic	sample_conditions_1

Software:

ARIA, Linge, O'Donoghue and Nilges - refinement, structure calculation

CcpNmr Analysis, CCPN - chemical shift assignment, peak picking

NMR spectrometers:

Bruker AVANCE III 800 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks

1	MET	SER	HIS	HIS	TRP	GLY	TYR	GLY	LYS	HIS
2	ASN	GLY	PRO	GLU	HIS	TRP	HIS	LYS	ASP	PHE
3	PRO	ILE	ALA	LYS	GLY	GLU	ARG	GLN	SER	PRO
4	VAL	ASP	ILE	ASP	THR	HIS	THR	ALA	LYS	TYR
5	ASP	PRO	SER	LEU	LYS	PRO	LEU	SER	VAL	SER
6	TYR	ASP	GLN	ALA	THR	SER	LEU	ARG	ILE	LEU
7	ASN	ASN	GLY	HIS	ALA	PHE	ASN	VAL	GLU	PHE
8	ASP	ASP	SER	GLN	ASP	LYS	ALA	VAL	LEU	LYS
9	GLY	GLY	PRO	LEU	ASP	GLY	THR	TYR	ARG	LEU
10	ILE	GLN	PHE	HIS	PHE	HIS	TRP	GLY	SER	LEU
11	ASP	GLY	GLN	GLY	SER	GLU	HIS	THR	VAL	ASP
12	LYS	LYS	LYS	TYR	ALA	ALA	GLU	LEU	HIS	LEU
13	VAL	HIS	TRP	ASN	THR	LYS	TYR	GLY	ASP	PHE
14	GLY	LYS	ALA	VAL	GLN	GLN	PRO	ASP	GLY	LEU
15	ALA	VAL	LEU	GLY	ILE	PHE	LEU	LYS	VAL	GLY
16	SER	ALA	LYS	PRO	GLY	LEU	GLN	LYS	VAL	VAL
17	ASP	VAL	LEU	ASP	SER	ILE	LYS	THR	LYS	GLY
18	LYS	SER	ALA	ASP	PHE	THR	ASN	PHE	ASP	PRO
19	ARG	GLY	LEU	LEU	PRO	GLU	SER	LEU	ASP	TYR
20	TRP	THR	TYR	PRO	GLY	SER	LEU	THR	THR	PRO
21	PRO	LEU	LEU	GLU	CYS	VAL	THR	TRP	ILE	VAL
22	LEU	LYS	GLU	PRO	ILE	SER	VAL	SER	SER	GLU
23	GLN	VAL	LEU	LYS	PHE	ARG	LYS	LEU	ASN	PHE
24	ASN	GLY	GLU	GLY	GLU	PRO	GLU	GLU	LEU	MET
25	VAL	ASP	ASN	TRP	ARG	PRO	ALA	GLN	PRO	LEU
26	LYS	ASN	ARG	GLN	ILE	LYS	ALA	SER	PHE	LYS

1	MET	SER	HIS	HIS	TRP	GLY	TYR	GLY	LYS	HIS
2	ASN	GLY	PRO	GLU	HIS	TRP	HIS	LYS	ASP	PHE
3	PRO	ILE	ALA	LYS	GLY	GLU	ARG	GLN	SER	PRO
4	VAL	ASP	ILE	ASP	THR	HIS	THR	ALA	LYS	TYR
5	ASP	PRO	SER	LEU	LYS	PRO	LEU	SER	VAL	SER
6	TYR	ASP	GLN	ALA	THR	SER	LEU	ARG	ILE	LEU
7	ASN	ASN	GLY	HIS	ALA	PHE	ASN	VAL	GLU	PHE
8	ASP	ASP	SER	GLN	ASP	LYS	ALA	VAL	LEU	LYS
9	GLY	GLY	PRO	LEU	ASP	GLY	THR	TYR	ARG	LEU
10	ILE	GLN	PHE	HIS	PHE	HIS	TRP	GLY	SER	LEU
11	ASP	GLY	GLN	GLY	SER	GLU	HIS	THR	VAL	ASP
12	LYS	LYS	LYS	TYR	ALA	ALA	GLU	LEU	HIS	LEU
13	VAL	HIS	TRP	ASN	THR	LYS	TYR	GLY	ASP	PHE
14	GLY	LYS	ALA	VAL	GLN	GLN	PRO	ASP	GLY	LEU
15	ALA	VAL	LEU	GLY	ILE	PHE	LEU	LYS	VAL	GLY
16	SER	ALA	LYS	PRO	GLY	LEU	GLN	LYS	VAL	VAL
17	ASP	VAL	LEU	ASP	SER	ILE	LYS	THR	LYS	GLY
18	LYS	SER	ALA	ASP	PHE	THR	ASN	PHE	ASP	PRO
19	ARG	GLY	LEU	LEU	PRO	GLU	SER	LEU	ASP	TYR
20	TRP	THR	TYR	PRO	GLY	SER	LEU	THR	THR	PRO
21	PRO	LEU	LEU	GLU	CYS	VAL	THR	TRP	ILE	VAL
22	LEU	LYS	GLU	PRO	ILE	SER	VAL	SER	SER	GLU
23	GLN	VAL	LEU	LYS	PHE	ARG	LYS	LEU	ASN	PHE
24	ASN	GLY	GLU	GLY	GLU	PRO	GLU	GLU	LEU	MET
25	VAL	ASP	ASN	TRP	ARG	PRO	ALA	GLN	PRO	LEU
26	LYS	ASN	ARG	GLN	ILE	LYS	ALA	SER	PHE	LYS

1	MET	SER	HIS	HIS	TRP	GLY	TYR	GLY	LYS	HIS
2	ASN	GLY	PRO	GLU	HIS	TRP	HIS	LYS	ASP	PHE
3	PRO	ILE	ALA	LYS	GLY	GLU	ARG	GLN	SER	PRO
4	VAL	ASP	ILE	ASP	THR	HIS	THR	ALA	LYS	TYR
5	ASP	PRO	SER	LEU	LYS	PRO	LEU	SER	VAL	SER
6	TYR	ASP	GLN	ALA	THR	SER	LEU	ARG	ILE	LEU
7	ASN	ASN	GLY	HIS	ALA	PHE	ASN	VAL	GLU	PHE
8	ASP	ASP	SER	GLN	ASP	LYS	ALA	VAL	LEU	LYS
9	GLY	GLY	PRO	LEU	ASP	GLY	THR	TYR	ARG	LEU
10	ILE	GLN	PHE	HIS	PHE	HIS	TRP	GLY	SER	LEU
11	ASP	GLY	GLN	GLY	SER	GLU	HIS	THR	VAL	ASP
12	LYS	LYS	LYS	TYR	ALA	ALA	GLU	LEU	HIS	LEU
13	VAL	HIS	TRP	ASN	THR	LYS	TYR	GLY	ASP	PHE
14	GLY	LYS	ALA	VAL	GLN	GLN	PRO	ASP	GLY	LEU
15	ALA	VAL	LEU	GLY	ILE	PHE	LEU	LYS	VAL	GLY
16	SER	ALA	LYS	PRO	GLY	LEU	GLN	LYS	VAL	VAL
17	ASP	VAL	LEU	ASP	SER	ILE	LYS	THR	LYS	GLY
18	LYS	SER	ALA	ASP	PHE	THR	ASN	PHE	ASP	PRO
19	ARG	GLY	LEU	LEU	PRO	GLU	SER	LEU	ASP	TYR
20	TRP	THR	TYR	PRO	GLY	SER	LEU	THR	THR	PRO
21	PRO	LEU	LEU	GLU	CYS	VAL	THR	TRP	ILE	VAL
22	LEU	LYS	GLU	PRO	ILE	SER	VAL	SER	SER	GLU
23	GLN	VAL	LEU	LYS	PHE	ARG	LYS	LEU	ASN	PHE
24	ASN	GLY	GLU	GLY	GLU	PRO	GLU	GLU	LEU	MET
25	VAL	ASP	ASN	TRP	ARG	PRO	ALA	GLN	PRO	LEU
26	LYS	ASN	ARG	GLN	ILE	LYS	ALA	SER	PHE	LYS