BMRB Entry 4354

Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR4354

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution NMR Studies of a 42kDa Escherichia coli Maltose Binding Protein/ Beta-Cyclodextrin Complex: Chemical Shift Assignments and Analysis

Deposition date: 1999-06-10 Original release date: 1999-06-10

Authors: Gardner, Kevin; Zhang, Xiaochen; Gehring, Kalle; Kay, Lewis

Citation: Gardner, Kevin; Zhang, Xiaochen; Gehring, Kalle; Kay, Lewis. "Solution NMR Studies of a 42kDa Escherichia coli Maltose Binding Protein/ Beta-Cyclodextrin Complex: Chemical Shift Assignments and Analysis" J. Am. Chem. Soc. 120, 11738-11748 (1998).

Assembly members:
E. coli maltose binding protein, polymer, 370 residues, 40695.2 Da.
BCD, non-polymer, 1134.984 Da.

Natural source: Common Name: E.coli Taxonomy ID: 562 Superkingdom: Eubacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source: Production method: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):
E. coli maltose binding protein: KTEEGKLVIWINGDKGYNGL AEVGKKFEKDTGIKVTVEHP DKLEEKFPQVAATGDGPDII FWAHDRFGGYAQSGLLAEIT PDKAFQDKLYPFTWDAVRYN GKLIAYPIAVEALSLIYNKD LLPNPPKTWEEIPALDKELK AKGKSALMFNLQEPYFTWPL IAADGGYAFKYENGKYDIKD VGVDNAGAKAGLTFLVDLIK NKHMNADTDYSIAEAAFNKG ETAMTINGPWAWSNIDTSKV NYGVTVLPTFKGQPSKPFVG VLSAGINAASPNKELAKEFL ENYLLTDEGLEAVNKDKPLG AVALKSYEEELAKDPRIAAT MENAQKGEIMPNIPQMSAFW YAVRTAVINAASGRQTVDEA LKDAQTRITK

Data sets:

assigned_chemical_shifts
- shift_set_1

Data type	Count
13C chemical shifts	1198
15N chemical shifts	330
1H chemical shifts	752

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	MBP	1
2	beta-cyclodextrin	2

Entities:

Entity 1, MBP 370 residues - 40695.2 Da.

1	LYS	THR	GLU	GLU	GLY	LYS	LEU	VAL	ILE	TRP
2	ILE	ASN	GLY	ASP	LYS	GLY	TYR	ASN	GLY	LEU
3	ALA	GLU	VAL	GLY	LYS	LYS	PHE	GLU	LYS	ASP
4	THR	GLY	ILE	LYS	VAL	THR	VAL	GLU	HIS	PRO
5	ASP	LYS	LEU	GLU	GLU	LYS	PHE	PRO	GLN	VAL
6	ALA	ALA	THR	GLY	ASP	GLY	PRO	ASP	ILE	ILE
7	PHE	TRP	ALA	HIS	ASP	ARG	PHE	GLY	GLY	TYR
8	ALA	GLN	SER	GLY	LEU	LEU	ALA	GLU	ILE	THR
9	PRO	ASP	LYS	ALA	PHE	GLN	ASP	LYS	LEU	TYR
10	PRO	PHE	THR	TRP	ASP	ALA	VAL	ARG	TYR	ASN
11	GLY	LYS	LEU	ILE	ALA	TYR	PRO	ILE	ALA	VAL
12	GLU	ALA	LEU	SER	LEU	ILE	TYR	ASN	LYS	ASP
13	LEU	LEU	PRO	ASN	PRO	PRO	LYS	THR	TRP	GLU
14	GLU	ILE	PRO	ALA	LEU	ASP	LYS	GLU	LEU	LYS
15	ALA	LYS	GLY	LYS	SER	ALA	LEU	MET	PHE	ASN
16	LEU	GLN	GLU	PRO	TYR	PHE	THR	TRP	PRO	LEU
17	ILE	ALA	ALA	ASP	GLY	GLY	TYR	ALA	PHE	LYS
18	TYR	GLU	ASN	GLY	LYS	TYR	ASP	ILE	LYS	ASP
19	VAL	GLY	VAL	ASP	ASN	ALA	GLY	ALA	LYS	ALA
20	GLY	LEU	THR	PHE	LEU	VAL	ASP	LEU	ILE	LYS
21	ASN	LYS	HIS	MET	ASN	ALA	ASP	THR	ASP	TYR
22	SER	ILE	ALA	GLU	ALA	ALA	PHE	ASN	LYS	GLY
23	GLU	THR	ALA	MET	THR	ILE	ASN	GLY	PRO	TRP
24	ALA	TRP	SER	ASN	ILE	ASP	THR	SER	LYS	VAL
25	ASN	TYR	GLY	VAL	THR	VAL	LEU	PRO	THR	PHE
26	LYS	GLY	GLN	PRO	SER	LYS	PRO	PHE	VAL	GLY
27	VAL	LEU	SER	ALA	GLY	ILE	ASN	ALA	ALA	SER
28	PRO	ASN	LYS	GLU	LEU	ALA	LYS	GLU	PHE	LEU
29	GLU	ASN	TYR	LEU	LEU	THR	ASP	GLU	GLY	LEU
30	GLU	ALA	VAL	ASN	LYS	ASP	LYS	PRO	LEU	GLY
31	ALA	VAL	ALA	LEU	LYS	SER	TYR	GLU	GLU	GLU
32	LEU	ALA	LYS	ASP	PRO	ARG	ILE	ALA	ALA	THR
33	MET	GLU	ASN	ALA	GLN	LYS	GLY	GLU	ILE	MET
34	PRO	ASN	ILE	PRO	GLN	MET	SER	ALA	PHE	TRP
35	TYR	ALA	VAL	ARG	THR	ALA	VAL	ILE	ASN	ALA
36	ALA	SER	GLY	ARG	GLN	THR	VAL	ASP	GLU	ALA
37	LEU	LYS	ASP	ALA	GLN	THR	ARG	ILE	THR	LYS

Entity 2, beta-cyclodextrin - C42 H70 O35 - 1134.984 Da.

1

BCD

Samples:

sample_1: E. coli maltose binding protein, [U-15N;U-13C; U-2H;1H-95% Ile HD1, 1H-50% LeuHD1/HD2, 1H-85% Val HG1/HG2], 0.7 – 0.9 mM; BCD 2.0 mM; sodium phosphate buffer 20 mM; EDTA 100 uM; Pefabloc 0.1 mg/mL; pepstatin 1.0 ug/uL; D2O 10%; H2O 90%

sample_conditions_1: pH: 7.2; temperature: 310 K

Experiments:

Name	Sample	Sample state	Sample conditions
1H-15N HSQC	sample_1	not available	sample_conditions_1
CT-HNCA	sample_1	not available	sample_conditions_1
CT-HN(CO)CA	sample_1	not available	sample_conditions_1
CT-HN(CA)CB	sample_1	not available	sample_conditions_1
CT-HN(COCA)CB	sample_1	not available	sample_conditions_1
HNCO	sample_1	not available	sample_conditions_1
CT-1H-13C HSQC	sample_1	not available	sample_conditions_1
(H)C(CO)NH-TOCSY	sample_1	not available	sample_conditions_1
H(CCO)NH-TOCSY	sample_1	not available	sample_conditions_1
(H)C(CA)NH-TOCSY	sample_1	not available	sample_conditions_1
(HM)CMC(CM)HM	sample_1	not available	sample_conditions_1

Software:

NMRView v3 - peak picking, partially automated backbone and sidechain assignments, Used in conjunction with some in-house Tcl scripts for sidechain assignments

NMRPipe - data processing

NMR spectrometers:

Varian INOVA 600 MHz

Related Database Links:

BMRB	25237
PDB	1A7L 1ANF 1DMB 1EZ9 1EZO 1EZP 1FQA 1FQB 1FQC 1FQD 1HSJ 1JVX 1JVY 1JW4 1JW5 1LAX 1LLS 1MDP 1MDQ 1MG1 1MH3 1MH4 1MPB 1MPC 1MPD 1N3W 1N3X 1NL5 1NMU 1OMP 1PEB 1R6Z 1SVX 1T0K 1Y4C 1YTV 1ZIU 1ZJL 1ZKB 1ZMG 2D21 2H25 2KLF 2MV0 2N44 2N45 2NVU 2OBG 2OK2 2R6G 2V93 2VGQ 2XZ3 2ZXT 3A3C 3C4M 3CSB 3CSG 3D4C 3D4G 3DM0 3EF7 3EHS 3EHT 3EHU 3F5F 3G7V 3G7W 3H3G 3H4Z 3HPI 3HST 3IO4 3IO6 3IOR 3IOT 3IOU 3IOV 3IOW 3J9P 3KJT 3L2J 3LBS 3LC8 3MBP 3MP1 3MP6 3MP8 3MQ9 3N93 3N94 3N95 3N96 3O3U 3OAI 3OB4 3PGF 3PUV 3PUW 3PUX 3PUY 3PUZ 3PV0 3PY7 3Q25 3Q26 3Q27 3Q28 3Q29 3RLF 3RUM 3SER 3SES 3SET 3SEU 3SEV 3SEW 3SEX 3SEY 3VD8 3VFJ 3W15 3WAI 3WOA 4B3N 4BL8 4BL9 4BLA 4BLB 4BLD 4EDQ 4EGC 4EXK 4FE8 4FEB 4FEC 4FED 4GIZ 4GLI 4H1G 4IFP 4JBZ 4JKM 4KEG 4KHZ 4KI0 4KV3 4KYC 4KYD 4KYE 4LOG 4MBP 4MY2 4N4X 4NDZ 4NUF 4O4B 4OGM 4OZQ 4PE2 4PQK 4QSZ 4QVH 4R0Y 4RG5 4RWF 4RWG 4TSM 4WGI 4WJV 4WMS 4WMT 4WMU 4WMV 4WMW 4WMX 4WVG 4WVH 4WVI 4WVJ 4XAI 4XAJ 5C7R 5CL1 5DFM 5DIS
DBJ	BAB38440 BAE78036 BAG79849 BAI28296 BAI33473
EMBL	CAP78494 CAQ34383 CAR01012 CAR05669 CAR10711
GB	AAB59056 AAB86559 AAB87675 AAC43128 AAC77004
REF	NP_313044 NP_418458 NP_709885 WP_000367925 WP_000695369
SP	P0AEX9 P0AEY0

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts

1	LYS	THR	GLU	GLU	GLY	LYS	LEU	VAL	ILE	TRP
2	ILE	ASN	GLY	ASP	LYS	GLY	TYR	ASN	GLY	LEU
3	ALA	GLU	VAL	GLY	LYS	LYS	PHE	GLU	LYS	ASP
4	THR	GLY	ILE	LYS	VAL	THR	VAL	GLU	HIS	PRO
5	ASP	LYS	LEU	GLU	GLU	LYS	PHE	PRO	GLN	VAL
6	ALA	ALA	THR	GLY	ASP	GLY	PRO	ASP	ILE	ILE
7	PHE	TRP	ALA	HIS	ASP	ARG	PHE	GLY	GLY	TYR
8	ALA	GLN	SER	GLY	LEU	LEU	ALA	GLU	ILE	THR
9	PRO	ASP	LYS	ALA	PHE	GLN	ASP	LYS	LEU	TYR
10	PRO	PHE	THR	TRP	ASP	ALA	VAL	ARG	TYR	ASN
11	GLY	LYS	LEU	ILE	ALA	TYR	PRO	ILE	ALA	VAL
12	GLU	ALA	LEU	SER	LEU	ILE	TYR	ASN	LYS	ASP
13	LEU	LEU	PRO	ASN	PRO	PRO	LYS	THR	TRP	GLU
14	GLU	ILE	PRO	ALA	LEU	ASP	LYS	GLU	LEU	LYS
15	ALA	LYS	GLY	LYS	SER	ALA	LEU	MET	PHE	ASN
16	LEU	GLN	GLU	PRO	TYR	PHE	THR	TRP	PRO	LEU
17	ILE	ALA	ALA	ASP	GLY	GLY	TYR	ALA	PHE	LYS
18	TYR	GLU	ASN	GLY	LYS	TYR	ASP	ILE	LYS	ASP
19	VAL	GLY	VAL	ASP	ASN	ALA	GLY	ALA	LYS	ALA
20	GLY	LEU	THR	PHE	LEU	VAL	ASP	LEU	ILE	LYS
21	ASN	LYS	HIS	MET	ASN	ALA	ASP	THR	ASP	TYR
22	SER	ILE	ALA	GLU	ALA	ALA	PHE	ASN	LYS	GLY
23	GLU	THR	ALA	MET	THR	ILE	ASN	GLY	PRO	TRP
24	ALA	TRP	SER	ASN	ILE	ASP	THR	SER	LYS	VAL
25	ASN	TYR	GLY	VAL	THR	VAL	LEU	PRO	THR	PHE
26	LYS	GLY	GLN	PRO	SER	LYS	PRO	PHE	VAL	GLY
27	VAL	LEU	SER	ALA	GLY	ILE	ASN	ALA	ALA	SER
28	PRO	ASN	LYS	GLU	LEU	ALA	LYS	GLU	PHE	LEU
29	GLU	ASN	TYR	LEU	LEU	THR	ASP	GLU	GLY	LEU
30	GLU	ALA	VAL	ASN	LYS	ASP	LYS	PRO	LEU	GLY
31	ALA	VAL	ALA	LEU	LYS	SER	TYR	GLU	GLU	GLU
32	LEU	ALA	LYS	ASP	PRO	ARG	ILE	ALA	ALA	THR
33	MET	GLU	ASN	ALA	GLN	LYS	GLY	GLU	ILE	MET
34	PRO	ASN	ILE	PRO	GLN	MET	SER	ALA	PHE	TRP
35	TYR	ALA	VAL	ARG	THR	ALA	VAL	ILE	ASN	ALA
36	ALA	SER	GLY	ARG	GLN	THR	VAL	ASP	GLU	ALA
37	LEU	LYS	ASP	ALA	GLN	THR	ARG	ILE	THR	LYS

1	LYS	THR	GLU	GLU	GLY	LYS	LEU	VAL	ILE	TRP
2	ILE	ASN	GLY	ASP	LYS	GLY	TYR	ASN	GLY	LEU
3	ALA	GLU	VAL	GLY	LYS	LYS	PHE	GLU	LYS	ASP
4	THR	GLY	ILE	LYS	VAL	THR	VAL	GLU	HIS	PRO
5	ASP	LYS	LEU	GLU	GLU	LYS	PHE	PRO	GLN	VAL
6	ALA	ALA	THR	GLY	ASP	GLY	PRO	ASP	ILE	ILE
7	PHE	TRP	ALA	HIS	ASP	ARG	PHE	GLY	GLY	TYR
8	ALA	GLN	SER	GLY	LEU	LEU	ALA	GLU	ILE	THR
9	PRO	ASP	LYS	ALA	PHE	GLN	ASP	LYS	LEU	TYR
10	PRO	PHE	THR	TRP	ASP	ALA	VAL	ARG	TYR	ASN
11	GLY	LYS	LEU	ILE	ALA	TYR	PRO	ILE	ALA	VAL
12	GLU	ALA	LEU	SER	LEU	ILE	TYR	ASN	LYS	ASP
13	LEU	LEU	PRO	ASN	PRO	PRO	LYS	THR	TRP	GLU
14	GLU	ILE	PRO	ALA	LEU	ASP	LYS	GLU	LEU	LYS
15	ALA	LYS	GLY	LYS	SER	ALA	LEU	MET	PHE	ASN
16	LEU	GLN	GLU	PRO	TYR	PHE	THR	TRP	PRO	LEU
17	ILE	ALA	ALA	ASP	GLY	GLY	TYR	ALA	PHE	LYS
18	TYR	GLU	ASN	GLY	LYS	TYR	ASP	ILE	LYS	ASP
19	VAL	GLY	VAL	ASP	ASN	ALA	GLY	ALA	LYS	ALA
20	GLY	LEU	THR	PHE	LEU	VAL	ASP	LEU	ILE	LYS
21	ASN	LYS	HIS	MET	ASN	ALA	ASP	THR	ASP	TYR
22	SER	ILE	ALA	GLU	ALA	ALA	PHE	ASN	LYS	GLY
23	GLU	THR	ALA	MET	THR	ILE	ASN	GLY	PRO	TRP
24	ALA	TRP	SER	ASN	ILE	ASP	THR	SER	LYS	VAL
25	ASN	TYR	GLY	VAL	THR	VAL	LEU	PRO	THR	PHE
26	LYS	GLY	GLN	PRO	SER	LYS	PRO	PHE	VAL	GLY
27	VAL	LEU	SER	ALA	GLY	ILE	ASN	ALA	ALA	SER
28	PRO	ASN	LYS	GLU	LEU	ALA	LYS	GLU	PHE	LEU
29	GLU	ASN	TYR	LEU	LEU	THR	ASP	GLU	GLY	LEU
30	GLU	ALA	VAL	ASN	LYS	ASP	LYS	PRO	LEU	GLY
31	ALA	VAL	ALA	LEU	LYS	SER	TYR	GLU	GLU	GLU
32	LEU	ALA	LYS	ASP	PRO	ARG	ILE	ALA	ALA	THR
33	MET	GLU	ASN	ALA	GLN	LYS	GLY	GLU	ILE	MET
34	PRO	ASN	ILE	PRO	GLN	MET	SER	ALA	PHE	TRP
35	TYR	ALA	VAL	ARG	THR	ALA	VAL	ILE	ASN	ALA
36	ALA	SER	GLY	ARG	GLN	THR	VAL	ASP	GLU	ALA
37	LEU	LYS	ASP	ALA	GLN	THR	ARG	ILE	THR	LYS

1	LYS	THR	GLU	GLU	GLY	LYS	LEU	VAL	ILE	TRP
2	ILE	ASN	GLY	ASP	LYS	GLY	TYR	ASN	GLY	LEU
3	ALA	GLU	VAL	GLY	LYS	LYS	PHE	GLU	LYS	ASP
4	THR	GLY	ILE	LYS	VAL	THR	VAL	GLU	HIS	PRO
5	ASP	LYS	LEU	GLU	GLU	LYS	PHE	PRO	GLN	VAL
6	ALA	ALA	THR	GLY	ASP	GLY	PRO	ASP	ILE	ILE
7	PHE	TRP	ALA	HIS	ASP	ARG	PHE	GLY	GLY	TYR
8	ALA	GLN	SER	GLY	LEU	LEU	ALA	GLU	ILE	THR
9	PRO	ASP	LYS	ALA	PHE	GLN	ASP	LYS	LEU	TYR
10	PRO	PHE	THR	TRP	ASP	ALA	VAL	ARG	TYR	ASN
11	GLY	LYS	LEU	ILE	ALA	TYR	PRO	ILE	ALA	VAL
12	GLU	ALA	LEU	SER	LEU	ILE	TYR	ASN	LYS	ASP
13	LEU	LEU	PRO	ASN	PRO	PRO	LYS	THR	TRP	GLU
14	GLU	ILE	PRO	ALA	LEU	ASP	LYS	GLU	LEU	LYS
15	ALA	LYS	GLY	LYS	SER	ALA	LEU	MET	PHE	ASN
16	LEU	GLN	GLU	PRO	TYR	PHE	THR	TRP	PRO	LEU
17	ILE	ALA	ALA	ASP	GLY	GLY	TYR	ALA	PHE	LYS
18	TYR	GLU	ASN	GLY	LYS	TYR	ASP	ILE	LYS	ASP
19	VAL	GLY	VAL	ASP	ASN	ALA	GLY	ALA	LYS	ALA
20	GLY	LEU	THR	PHE	LEU	VAL	ASP	LEU	ILE	LYS
21	ASN	LYS	HIS	MET	ASN	ALA	ASP	THR	ASP	TYR
22	SER	ILE	ALA	GLU	ALA	ALA	PHE	ASN	LYS	GLY
23	GLU	THR	ALA	MET	THR	ILE	ASN	GLY	PRO	TRP
24	ALA	TRP	SER	ASN	ILE	ASP	THR	SER	LYS	VAL
25	ASN	TYR	GLY	VAL	THR	VAL	LEU	PRO	THR	PHE
26	LYS	GLY	GLN	PRO	SER	LYS	PRO	PHE	VAL	GLY
27	VAL	LEU	SER	ALA	GLY	ILE	ASN	ALA	ALA	SER
28	PRO	ASN	LYS	GLU	LEU	ALA	LYS	GLU	PHE	LEU
29	GLU	ASN	TYR	LEU	LEU	THR	ASP	GLU	GLY	LEU
30	GLU	ALA	VAL	ASN	LYS	ASP	LYS	PRO	LEU	GLY
31	ALA	VAL	ALA	LEU	LYS	SER	TYR	GLU	GLU	GLU
32	LEU	ALA	LYS	ASP	PRO	ARG	ILE	ALA	ALA	THR
33	MET	GLU	ASN	ALA	GLN	LYS	GLY	GLU	ILE	MET
34	PRO	ASN	ILE	PRO	GLN	MET	SER	ALA	PHE	TRP
35	TYR	ALA	VAL	ARG	THR	ALA	VAL	ILE	ASN	ALA
36	ALA	SER	GLY	ARG	GLN	THR	VAL	ASP	GLU	ALA
37	LEU	LYS	ASP	ALA	GLN	THR	ARG	ILE	THR	LYS