BMRBj - BMREntryMaster

Found 1 Document (1.407 seconds)

BMRB: 6016

5ENM

Backbone resonance assignments of the 45.3 kDa catalytic domain of human BACE1

Authors

Liu, D., Wang, Y., Gesell, J.J., Wilson, E., Beyer, B.M., Wyss, D.

Assembly

beta-site APP Cleaving Enzyme 1

Entity

1. beta-site APP Cleaving Enzyme 1 (polymer, Thiol state: all disulfide bound), 407 monomers, 45340.58 Da Detail

DEEPEEPGRR GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV PNLFSLQLCG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE WYYEVIIVRV EINGQDLKMD CKEYNYDKSI VDSGTTNLRL PKKVFEAAVK SIKAASSTEK FPDGFWLGEQ LVCWQAGTTP WNIFPVISLY LMGEVTNQSF RITILPQQYL RPVEDVATSQ DDCYKFAISQ SSTGTVMGAV IMEGFYVVFD RARKRIGFAV SACHVHDEFR TAAVEGPFVT LDMEDCGYNI PQTDEST

Formula weight

45340.58 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS169:SG	1:CYS373:SG
2	disulfide	sing	1:CYS283:SG	1:CYS333:SG
3	disulfide	sing	1:CYS231:SG	1:CYS396:SG

Source organism

Homo sapiens

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 91.9 %, Completeness: 42.8 %, Completeness (bb): 71.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	42.8 % (2011 of 4695)	25.4 % (614 of 2421)	57.1 % (1057 of 1850)	80.2 % (340 of 424)
Backbone	71.9 % (1723 of 2398)	49.9 % (413 of 827)	82.0 % (972 of 1186)	87.8 % (338 of 385)
Sidechain	22.0 % (586 of 2669)	12.7 % (202 of 1594)	36.9 % (382 of 1036)	5.1 % (2 of 39)
Aromatic	2.2 % (10 of 464)	2.6 % (6 of 232)	1.8 % (4 of 225)	0.0 % (0 of 7)
Methyl	25.8 % (115 of 446)	21.5 % (48 of 223)	30.0 % (67 of 223)

1. beta-site APP Cleaving Enzyme 1

Show sample condition

Sample

Temperature 298 (±2) K, pH 7.5 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	beta-site APP Cleaving Enzyme 1	[U-2H; U-15N; U-13C]		0.9 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	internal	direct	1.0
¹³C	DSS	methyl protons	external	indirect	0.2514495
¹⁵N	DSS	methyl protons	external	indirect	0.1013291

Referencing offset: 0.49 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	internal	direct	1.0
¹³C	DSS	methyl protons	external	indirect	0.2514495
¹⁵N	DSS	methyl protons	external	indirect	0.1013291

Referencing offset: 0.49 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	internal	direct	1.0
¹³C	DSS	methyl protons	external	indirect	0.2514495
¹⁵N	DSS	methyl protons	external	indirect	0.1013291

Referencing offset: 0.62 ppm, Outliers: 1 Detail

Release date

2004-07-07

Citation

Backbone resonance assignments of the 45.3 kDa catalytic domain of human BACE1
Liu, D., Wang, Y., Gesell, J.J., Wilson, E., Beyer, B.M., Wyss, D.F.
J. Biomol. NMR (2004), 29, 425-426, PubMed 15213451 , DOI 10.1023/B:JNMR.0000032509.81283.d3 , Abstract

Related entities 1. beta-site APP Cleaving Enzyme 1, : 1 : 101 : 152 entities Detail

Interaction partners 1. beta-site APP Cleaving Enzyme 1, : 7 interactors Detail

More details for 7 interactors identified by 5 citations

Experiments performed 9 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr6016_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:169:CYS:SG	1:373:CYS:SG	unknown	unknown	n/a
1:283:CYS:SG	1:333:CYS:SG	oxidized, CA 54.641, CB 49.362 ppm	oxidized, CA 54.547, CB 47.891 ppm	n/a
1:231:CYS:SG	1:396:CYS:SG	oxidized, CA 58.951, CB 41.838 ppm	oxidized, CA 56.154, CB 38.52 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr6016_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	shift_set_1	Warning	1560		88.2 (chain: 1, length: 407)
1	Chemical shift references	chemical_shift_reference	OK	3		No information

Assigned chemical shifts

Saveframe: shift_set_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 407, Sequence coverage: 88.2%
- Total number of assignments
  - ¹⁵N chemical shifts: 324
  - ¹H chemical shifts: 319
  - ¹³C chemical shifts: 917
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹⁵N chemical shifts	443	324	73.1
¹H chemical shifts	2421	319	13.2
¹³C chemical shifts	1850	917	49.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹⁵N chemical shifts	385	324	84.2
¹H chemical shifts	827	319	38.6
¹³C chemical shifts	814	637	78.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹⁵N chemical shifts	58	0	0.0
¹H chemical shifts	1594	0	0.0
¹³C chemical shifts	1036	280	27.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	231	0	0.0
¹³C chemical shifts	231	22	9.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹⁵N chemical shifts	7	0	0.0
¹H chemical shifts	232	0	0.0
¹³C chemical shifts	225	0	0.0

Keywords NMR assignments, Alzheimer's disease, BACE

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Found 1 Document (1.407 seconds)

BMRB: 6016

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. beta-site APP Cleaving Enzyme 1, : 1 : 101 : 152 entities Detail

Interaction partners 1. beta-site APP Cleaving Enzyme 1, : 7 interactors Detail

Experiments performed 9 experiments Detail

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Chemical shift validation 3 contents Detail