BMRB Entry 6881

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR6881

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

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Title:

1H, 13C and 15N chemical shift assignments of Schistocerca gregaria chymotrypsin inhibitor complexed with bovine chymotrypsin

Deposition date:

2005-10-28

Original release date:

2007-11-15

Authors:

Gaspari, Zoltan; Szenthe, Borbala; Patthy, Andras; Westler, William; Graf, Laszlo; Perczel, Andras

Citation:

Citation: Gaspari, Zoltan; Szenthe, Borbala; Patthy, Andras; Westler, William; Graf, Laszlo; Perczel, Andras. "Local binding with globally distributed changes in a small protease inhibitor upon enzyme binding" FEBS J. 273, 1831-1842 (2006).
PubMed: 16623717

Assembly members:

Assembly members:
Schistocerca gregaria chymotrypsin inhibitor, polymer, 35 residues, Formula weight is not available
bovine alpha-chymotrypsin, polymer, 241 residues, Formula weight is not available

Natural source:

Natural source: Common Name: desert locust Taxonomy ID: 7010 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Schistocerca Gregaria

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: SGTMCI-pET17b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Schistocerca gregaria chymotrypsin inhibitor: EVTCEPGTTFKDKCNTCRCG SDGKSAACTLKACPQ
bovine alpha-chymotrypsin: CGVPAIQPVLSGLIVNGEEA VPGSWPWQVSLQDKTGFHFC GGSLINENWVVTAAHCGVTT SDVVVAGEFDQGSSSEKIQK LKIAKVFKNSKYNSLTINND ITLLKLSTAASFSQTVSAVC LPSASDDFAAGTTCVTTGWG LTRYTNTPDRLQQASLPLLS NTNCKKYWGTKIKDAMICAG ASGVSSCMGDSGGPLVCKKN GAWTLVGIVSWGSSTCSTST PGVYARVTALVNWVQQTLAA N

Data sets:

assigned_chemical_shifts
- shift_set_1
heteronucl_NOEs
- heteronuclear_NOE
heteronucl_T1_relaxation
- T1_relaxation
heteronucl_T2_relaxation
- 15N_T2

Data type	Count
13C chemical shifts	33
15N chemical shifts	18
1H chemical shifts	18
T1 relaxation values	18
T2 relaxation values	18

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	sgci	1
2	bovine alpha-chymotrypsin	2

Entities:

Entity 1, sgci 35 residues - Formula weight is not available

1

GLU

VAL

THR

CYS

GLU

PRO

GLY

THR

PHE

2

LYS

ASP

LYS

CYS

ASN

THR

CYS

ARG

CYS

GLY

3

SER

ASP

GLY

LYS

SER

ALA

CYS

THR

LEU

4

LYS

ALA

CYS

PRO

GLN

Entity 2, bovine alpha-chymotrypsin 241 residues - Formula weight is not available

1

CYS

GLY

VAL

PRO

ALA

ILE

GLN

PRO

VAL

LEU

2

SER

GLY

LEU

ILE

VAL

ASN

GLY

GLU

ALA

3

VAL

PRO

GLY

SER

TRP

PRO

TRP

GLN

VAL

SER

4

LEU

GLN

ASP

LYS

THR

GLY

PHE

HIS

PHE

CYS

5

GLY

SER

LEU

ILE

ASN

GLU

ASN

TRP

VAL

6

VAL

THR

ALA

HIS

CYS

GLY

VAL

THR

7

SER

ASP

VAL

ALA

GLY

GLU

PHE

ASP

8

GLN

GLY

SER

GLU

LYS

ILE

GLN

LYS

9

LEU

LYS

ILE

ALA

LYS

VAL

PHE

LYS

ASN

SER

10

LYS

TYR

ASN

SER

LEU

THR

ILE

ASN

ASP

11

ILE

THR

LEU

LYS

LEU

SER

THR

ALA

12

SER

PHE

SER

GLN

THR

VAL

SER

ALA

VAL

CYS

13

LEU

PRO

SER

ALA

SER

ASP

PHE

ALA

14

GLY

THR

CYS

VAL

THR

GLY

TRP

GLY

15

LEU

THR

ARG

TYR

THR

ASN

THR

PRO

ASP

ARG

16

LEU

GLN

ALA

SER

LEU

PRO

LEU

SER

17

ASN

THR

ASN

CYS

LYS

TYR

TRP

GLY

THR

18

LYS

ILE

LYS

ASP

ALA

MET

ILE

CYS

ALA

GLY

19

ALA

SER

GLY

VAL

SER

CYS

MET

GLY

ASP

20

SER

GLY

PRO

LEU

VAL

CYS

LYS

ASN

21

GLY

ALA

TRP

THR

LEU

VAL

GLY

ILE

VAL

SER

22

TRP

GLY

SER

THR

CYS

SER

THR

SER

THR

23

PRO

GLY

VAL

TYR

ALA

ARG

VAL

THR

ALA

LEU

24

VAL

ASN

TRP

VAL

GLN

THR

LEU

ALA

25

ASN

Samples:

sample_1: Schistocerca gregaria chymotrypsin inhibitor, [U-15N], 0.68 mM; bovine alpha-chymotrypsin 0.85 mM

sample_2: Schistocerca gregaria chymotrypsin inhibitor, [U-13C; U-15N], 0.68 mM; bovine alpha-chymotrypsin 0.85 mM

ex-cond_1: pH: 6.0 na; temperature: 300 K

Experiments:

Name	Sample	Sample state	Sample conditions
1H-15N HSQC	not available	not available	not available
15N T1	not available	not available	not available
15N T2	not available	not available	not available
1H,15N NOE	not available	not available	not available
HNCA	not available	not available	not available
HNCOCA	not available	not available	not available
HNCACB	not available	not available	not available
CBCACONH	not available	not available	not available

Software:

XEASY v1.3.6, ETH Zurich - peak assignment

NMR spectrometers:

Bruker DRX 500 MHz
Varian Inova 600 MHz
Varian Inova 900 MHz

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