BMRB Entry 963

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR963

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

High Resolution Nuclear Magnetic Resonance Studies of the Active Site of Chymotrypsin II. Polarization of Histidine 57 by Substrate Analogues and Competitive Inhibitors

Deposition date:

1995-07-31

Original release date:

1995-07-31

Authors:

Robillard, G.; Shulman, R.

Citation:

Citation: Robillard, G.; Shulman, R.. "High Resolution Nuclear Magnetic Resonance Studies of the Active Site of Chymotrypsin II. Polarization of Histidine 57 by Substrate Analogues and Competitive Inhibitors" J. Mol. Biol. 86, 541-558 (1974).

Assembly members:

Assembly members:
chymotrypsin, polymer, 230 residues, Formula weight is not available

Natural source:

Natural source: Common Name: cow Taxonomy ID: 9913 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Bos taurus

Experimental source:

Experimental source: Production method: not available

Entity Sequences (FASTA):

Entity Sequences (FASTA):
chymotrypsin: IVNGEEAVPGSWPWQVSLQD KTGFHFCGGSLINENWVVTA AHCGVTTSDVVVAGEFDQGS SSEKIQKLKIAKVFKNSKYN SLTINNDITLLKLSTAASFS QTVSAVCLPSASDDFAAGTT CVVTGWGLTRYTNANTPDRL QQASLPLLSNTNCKKYWGTK IKDAMICAGASGVSSCMGDS GGPLVCKKNGAWTLVGIVSW GSSTCSTSTPGVYARVTALV NWVQQTLAAN

Data sets:

assigned_chemical_shifts
- chemical_shift_assignment_data_set_one

Data type	Count
1H chemical shifts	1

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	chymotrypsin	1

Entities:

Entity 1, chymotrypsin 230 residues - Formula weight is not available

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

Samples:

sample_one:

sample_condition_set_one: pH: 9.5 na; temperature: 277 K

Experiments:

Name	Sample	Sample state	Sample conditions
not available	sample_one	not available	sample_condition_set_one

Software:

No software information available

NMR spectrometers:

unknown unknown 0 MHz

BMRB	4865 6881 960 961 962 964 965 966 967
PDB	1AB9 1ACB 1AFQ 1CA0 1CBW 1CGI 1CGJ 1CHG 1CHO 1DLK 1EX3 1GCD 1GCT 1GG6 1GGD 1GHA 1GHB 1GL0 1GL1 1GMC 1GMD 1GMH 1HJA 1K2I 1MTN 1N8O 1OXG 1P2M 1P2N 1P2O 1P2Q 1T7C 1T8L 1T8M 1T8N 1T8O 1VGC 1YPH 2CGA 2CHA 2GCH 2GCT 2GMT 2P8O 2VGC 2Y6T 3BG4 3GCH 3GCT 3RU4 3T62 3VGC 4CHA 4GCH 4Q2K 4VGC 5CHA 5GCH 6CHA 6GCH 7GCH 8GCH
REF	XP_003583409 XP_003587247 XP_005894372
SP	P00766
AlphaFold	P00766

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

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