BMRB Entry 52196

Name: Microsecond-timescale conformational dynamics of a small-molecule ligand within the active site of a protein
Published: 2023-11-06

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52196

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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:

Microsecond-timescale conformational dynamics of a small-molecule ligand within the active site of a protein

Deposition date:

2023-10-30

Original release date:

2023-11-06

Authors:

Kotschy, Julia; Singh, Himanshu

Citation:

Citation: Singh, Himanshu; Kotschy, Julia. "Microsecond timescale conformational dynamics of a small-molecule ligand within the active site of a protein" Angew. Chem., Int. Ed. ., .-..

Assembly members:

Assembly members:
entity_1, polymer, 260 residues, Formula weight is not available
entity_SBR, non-polymer, 371.453 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 Vector: pGEX

Entity Sequences (FASTA):

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

Data sets:

chem_shift_perturbation
- chem_shift_perturbation_1

Data type

Count

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	hCAII	1
2	SBR	2

Entities:

Entity 1, hCAII 260 residues - Formula weight is not available

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, SBR - C19 H21 N3 O3 S - 371.453 Da.

1

SBR

Samples:

sample_1: hCAII, [U-100% 15N], 0.5 mM; SBR 0.5 mM

sample_conditions_1: ionic strength: 0.020 M; pH: 7.4; pressure: 1 atm; temperature: 310 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1

Software:

CcpNMR - chemical shift assignment, data analysis

NMR spectrometers:

Bruker AVANCE NEO 800 MHz

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