BMRBj - BMREntryMaster

Found 1 Document (0.375 seconds) for PDB ID: 1010

BMRB: 21010

3OY5

The Binding Mechanism of a Peptidylic Cyclic Serine Protease Inhibitor - extended upain

Authors

Svane, A.S.P., Jensen, J.K., Nielsen, J.T., Nielsen, N.CHR., Malmendal, A.

Assembly

extended upain

Entity

1. extended upain (polymer, Thiol state: all disulfide bound), 25 monomers, 2276.536 Da Detail

XMGSADGACS WRGLENHAMC GAAGX

Formula weight

2276.536 Da

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 92.0 %, Completeness: 83.1 %, Completeness (bb): 72.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C
All	83.1 % (157 of 189)	100.0 % (108 of 108)	60.5 % (49 of 81)
Backbone	72.2 % (83 of 115)	100.0 % (51 of 51)	50.0 % (32 of 64)
Sidechain	94.6 % (87 of 92)	100.0 % (57 of 57)	85.7 % (30 of 35)
Aromatic	100.0 % (15 of 15)	100.0 % (8 of 8)	100.0 % (7 of 7)
Methyl	64.3 % (9 of 14)	100.0 % (7 of 7)	28.6 % (2 of 7)

1. extended upain

XMGSADGACS WRGLENHAMC GAAGX

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Temperature 278 K, pH 7.4, Details 278 K

#	Name	Isotope labeling	Concentration
1	extended upain	natural abundance	2 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

Release date

2012-08-06

Citation

The binding mechanism of a peptidic cyclic serine protease inhibitor
Jiang, L., Svane, A.S.P., Sorensen, H., Jensen, J.K., Hosseini, M., Chen, Z., Weydert, C., Nielsen, J.T., Christensen, A., Yuan, C., Jensen, K.J., Nielsen, N.CHR., Malmendal, A., Huang, M., Andreasen, P.A.
J. Mol. Biol. (2011), 412, 235-250, PubMed 21802428 , DOI 10.1016/j.jmb.2011.07.028 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 21009 released on 2012-08-06
Title The Binding Mechanism of a Peptidylic Cyclic Serine Protease Inhibitor - upain-1

Related entities 1. extended upain, : 1 : 2 entities Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr21010_3.str
Input source #2: Coordindates	bmr21010.coor.cif
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)
1:9:CYS:SG	1:20:CYS:SG	oxidized, CA 55.274, CB 40.935 ppm	oxidized, CA 55.298, CB 40.88 ppm	2.03

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

None

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
1	1	ACE	ACETYL GROUP	Assigned chemical shifts
1	25	NH2	AMINO GROUP	None

Sequence alignments

Entity_assembly_ID (NMR): 1 vs Auth_asym_ID (model): A

--------10--------20-----
XMGSADGACSWRGLENHAMCGAAGX
 ||||||||||||||||||||||| 
.MGSADGACSWRGLENHAMCGAAG 
0--------10--------20---

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
1	A	23	2	0	100.0

Content subtype: bmr21010_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift	Warning	177		96.0 (chain: 1, length: 25)
1	Chemical shift references	chemical_shift_reference_1	OK	2		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 25, Sequence coverage: 96.0%
- Total number of assignments
  - ¹³C chemical shifts: 48
  - ¹H chemical shifts: 129
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Tautomeric state of HIS
- Rotameric state of ILE , LEU, and VAL
- 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 (%)
¹³C chemical shifts	83	48	57.8
¹H chemical shifts	112	109	97.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	46	17	37.0
¹H chemical shifts	52	52	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	37	31	83.8
¹H chemical shifts	60	57	95.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	10	4	40.0
¹H chemical shifts	10	10	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	7	7	100.0
¹H chemical shifts	8	8	100.0

Keywords cyclic, inhibitor, protease

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Found 1 Document (0.375 seconds) for PDB ID: 1010

BMRB: 21010

Sample

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. extended upain, : 1 : 2 entities Detail

Experiments performed 4 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail