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BMRB: 50946

7OUB

Structure of Alpha-1-acid Glycoprotein bound to UCN-01 and complete backbone assignments and NMR

Authors

Landin, E.J.B., Williams, C., Crump, M.P.

Assembly

Complex

Entity

1. Complex, entity 1 (polymer, Thiol state: all disulfide bound), 174 monomers, 20527.77 Da Detail

GPQIPLCANL VPVPITNATL DRITGKWFYI ASAFRNEEYN KSVQEIQATF FYFTPNKTED TIFLREYQTR QNQCFYNSSY LNVQRENGTV SRYEGGREHV AHLLFLRDTK TLMFGSYLDD EKNWGLSFYA DKPETTKEQL GEFYEALDCL RIPRSDVMYT DWKKDKCEPL EKQH

2. Complex, entity UCN (non-polymer), 482.530 Da

Total weight

21010.299 Da

Max. entity weight

20527.77 Da

Entity Connection

disulfide 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS7:SG	1:CYS149:SG
2	disulfide	sing	1:CYS74:SG	1:CYS167:SG

Source organism

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.4 %, Completeness: 53.3 %, Completeness (bb): 89.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	53.3 % (1136 of 2131)	38.1 % (422 of 1108)	66.5 % (549 of 825)	83.3 % (165 of 198)
Backbone	89.1 % (916 of 1028)	75.9 % (264 of 348)	94.9 % (488 of 514)	98.8 % (164 of 166)
Sidechain	29.8 % (378 of 1269)	20.8 % (158 of 760)	45.9 % (219 of 477)	3.1 % (1 of 32)
Aromatic	2.4 % (6 of 246)	4.1 % (5 of 123)	0.8 % (1 of 120)	0.0 % (0 of 3)
Methyl	50.0 % (80 of 160)	53.8 % (43 of 80)	46.3 % (37 of 80)

1. entity 1

GPQIPLCANL VPVPITNATL DRITGKWFYI ASAFRNEEYN KSVQEIQATF FYFTPNKTED TIFLREYQTR QNQCFYNSSY LNVQRENGTV SRYEGGREHV AHLLFLRDTK TLMFGSYLDD EKNWGLSFYA DKPETTKEQL GEFYEALDCL RIPRSDVMYT DWKKDKCEPL EKQH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	Alpha-1-acid Glycoprotein	[U-100% 15N]		1 mM
2	sodium phosphate	natural abundance		10 mM
3	7-Hydroxystaurosporine	natural abundance		2 mM
4	sodium chloride	natural abundance		100 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		10 mM
6	7-Hydroxystaurosporine	natural abundance		2 mM
7	Alpha-1-acid Glycoprotein	[U-99% 13C; U-99% 15N]		1 mM
8	sodium chloride	natural abundance		100 mM

Release date

2021-05-18

Citation

The structural basis for high affinity binding of α1-acid glycoprotein to the potent antitumor compound UCN-01
Landin, E., Williams, C., Ryan, S.A., Bochel, A., Akter, N., Redfield, C., Sessions, R.B., Dedi, N., Taylor, R.J., Crump, M.P.
J. Biol. Chem. (2021), 297, 101392-101392, PubMed 34758357 , DOI 10.1016/j.jbc.2021.101392 , Abstract

Related entities 1. Complex, entity 1, : 1 : 6 : 17 entities Detail

Interaction partners 1. Complex, entity 1, : 3 interactors Detail

More details for 3 interactors identified by 2 citations

Experiments performed 21 experiments Detail

1 3D HNCO

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		10 mM
6	7-Hydroxystaurosporine	natural abundance		2 mM
7	Alpha-1-acid Glycoprotein	[U-99% 13C; U-99% 15N]		1 mM
8	sodium chloride	natural abundance		100 mM

2 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	Alpha-1-acid Glycoprotein	[U-100% 15N]		1 mM
2	sodium phosphate	natural abundance		10 mM
3	7-Hydroxystaurosporine	natural abundance		2 mM
4	sodium chloride	natural abundance		100 mM

3 2D 1H-15N TROSY

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	Alpha-1-acid Glycoprotein	[U-100% 15N]		1 mM
2	sodium phosphate	natural abundance		10 mM
3	7-Hydroxystaurosporine	natural abundance		2 mM
4	sodium chloride	natural abundance		100 mM

4 2D 1H-15N TROSY

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		10 mM
6	7-Hydroxystaurosporine	natural abundance		2 mM
7	Alpha-1-acid Glycoprotein	[U-99% 13C; U-99% 15N]		1 mM
8	sodium chloride	natural abundance		100 mM

5 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		10 mM
6	7-Hydroxystaurosporine	natural abundance		2 mM
7	Alpha-1-acid Glycoprotein	[U-99% 13C; U-99% 15N]		1 mM
8	sodium chloride	natural abundance		100 mM

6 3D CBCA(CO)NH

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		10 mM
6	7-Hydroxystaurosporine	natural abundance		2 mM
7	Alpha-1-acid Glycoprotein	[U-99% 13C; U-99% 15N]		1 mM
8	sodium chloride	natural abundance		100 mM

7 3D HNCA

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		10 mM
6	7-Hydroxystaurosporine	natural abundance		2 mM
7	Alpha-1-acid Glycoprotein	[U-99% 13C; U-99% 15N]		1 mM
8	sodium chloride	natural abundance		100 mM

8 3D HN(CO)CA

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		10 mM
6	7-Hydroxystaurosporine	natural abundance		2 mM
7	Alpha-1-acid Glycoprotein	[U-99% 13C; U-99% 15N]		1 mM
8	sodium chloride	natural abundance		100 mM

9 3D HN(CA)CO

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		10 mM
6	7-Hydroxystaurosporine	natural abundance		2 mM
7	Alpha-1-acid Glycoprotein	[U-99% 13C; U-99% 15N]		1 mM
8	sodium chloride	natural abundance		100 mM

10 3D C(CO)NH

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		10 mM
6	7-Hydroxystaurosporine	natural abundance		2 mM
7	Alpha-1-acid Glycoprotein	[U-99% 13C; U-99% 15N]		1 mM
8	sodium chloride	natural abundance		100 mM

11 3D H(CCO)NH

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		10 mM
6	7-Hydroxystaurosporine	natural abundance		2 mM
7	Alpha-1-acid Glycoprotein	[U-99% 13C; U-99% 15N]		1 mM
8	sodium chloride	natural abundance		100 mM

12 3D HNCACB

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		10 mM
6	7-Hydroxystaurosporine	natural abundance		2 mM
7	Alpha-1-acid Glycoprotein	[U-99% 13C; U-99% 15N]		1 mM
8	sodium chloride	natural abundance		100 mM

13 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		10 mM
6	7-Hydroxystaurosporine	natural abundance		2 mM
7	Alpha-1-acid Glycoprotein	[U-99% 13C; U-99% 15N]		1 mM
8	sodium chloride	natural abundance		100 mM

14 3D 1H-13C NOESY

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		10 mM
6	7-Hydroxystaurosporine	natural abundance		2 mM
7	Alpha-1-acid Glycoprotein	[U-99% 13C; U-99% 15N]		1 mM
8	sodium chloride	natural abundance		100 mM

15 3D 1H-15N TOCSY

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		10 mM
6	7-Hydroxystaurosporine	natural abundance		2 mM
7	Alpha-1-acid Glycoprotein	[U-99% 13C; U-99% 15N]		1 mM
8	sodium chloride	natural abundance		100 mM

16 T1/R1 relaxation

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	Alpha-1-acid Glycoprotein	[U-100% 15N]		1 mM
2	sodium phosphate	natural abundance		10 mM
3	7-Hydroxystaurosporine	natural abundance		2 mM
4	sodium chloride	natural abundance		100 mM

17 T2/R2 relaxation

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	Alpha-1-acid Glycoprotein	[U-100% 15N]		1 mM
2	sodium phosphate	natural abundance		10 mM
3	7-Hydroxystaurosporine	natural abundance		2 mM
4	sodium chloride	natural abundance		100 mM

18 1H-15N heteronoe

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	Alpha-1-acid Glycoprotein	[U-100% 15N]		1 mM
2	sodium phosphate	natural abundance		10 mM
3	7-Hydroxystaurosporine	natural abundance		2 mM
4	sodium chloride	natural abundance		100 mM

19 3D HN(CO)CACB

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		10 mM
6	7-Hydroxystaurosporine	natural abundance		2 mM
7	Alpha-1-acid Glycoprotein	[U-99% 13C; U-99% 15N]		1 mM
8	sodium chloride	natural abundance		100 mM

20 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		10 mM
6	7-Hydroxystaurosporine	natural abundance		2 mM
7	Alpha-1-acid Glycoprotein	[U-99% 13C; U-99% 15N]		1 mM
8	sodium chloride	natural abundance		100 mM

21 3D HNHA

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		10 mM
6	7-Hydroxystaurosporine	natural abundance		2 mM
7	Alpha-1-acid Glycoprotein	[U-99% 13C; U-99% 15N]		1 mM
8	sodium chloride	natural abundance		100 mM

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