BMRBj - BMREntryMaster

Found 1 Document (1.498 seconds)

BMRB: 5521

1OMT

Role of backbone dynamics and structure in controlling the hydrolysis constants of serine proteinase inhibitors

Authors

Song, J., Markley, J.L.

Assembly

Indian Peafowl Ovomucoid Third Domain

Entity

1. Ovomucoid Third Domain from Indian Peafowl (polymer, Thiol state: all disulfide bound), 18 monomers, 1867.146 Da Detail

LAAVSVDCSE YPKPACTL

2. Ovomucoid Third Domain from Indian Peafowl (polymer, Thiol state: all disulfide bound), 38 monomers, 4145.593 Da Detail

EHRPLCGSDN KTYGNKCNFC NAVVESNGTL TLSHFGKC

Total weight

6012.739 Da

Max. entity weight

4145.593 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS8:SG	2:CYS20:SG
2	disulfide	sing	1:CYS16:SG	2:CYS17:SG
3	disulfide	sing	2:CYS6:SG	2:CYS38:SG

Source organism

Pavo cristatus

Exptl. method

NMR

Data set

assigned_chemical_shifts, heteronucl_NOEs, heteronucl_T1_relaxation, heteronucl_T2_relaxation

Chem. Shift Complete1

Sequence coverage: 33.9 %, Completeness: 10.0 %, Completeness (bb): 22.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹⁵N
All	10.0 % (37 of 369)	5.8 % (18 of 311)	32.8 % (19 of 58)
Backbone	22.3 % (37 of 166)	15.9 % (18 of 113)	35.8 % (19 of 53)
Sidechain	0.0 % (0 of 203)	0.0 % (0 of 198)	0.0 % (0 of 5)
Aromatic	0.0 % (0 of 22)	0.0 % (0 of 22)
Methyl	0.0 % (0 of 26)	0.0 % (0 of 26)

1. Ovomucoid Third Domain from Indian Peafowl

LAAVSVDCSE YPKPACTL

2. Ovomucoid Third Domain from Indian Peafowl

EHRPLCGSDN KTYGNKCNFC NAVVESNGTL TLSHFGKC

Show sample condition

Sample

Temperature 298 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Ovomucoid Third Domain from Indian Peafowl	[U-13C; U-15N]		2 mM
2	Ovomucoid Third Domain from Indian Peafowl	[U-13C; U-15N]		2 mM

Chem. Shift Complete2

Sequence coverage: 64.3 %, Completeness: 14.6 %, Completeness (bb): 32.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹⁵N
All	14.6 % (108 of 738)	8.7 % (54 of 622)	46.6 % (54 of 116)
Backbone	32.5 % (108 of 332)	23.9 % (54 of 226)	50.9 % (54 of 106)
Sidechain	0.0 % (0 of 406)	0.0 % (0 of 396)	0.0 % (0 of 10)
Aromatic	0.0 % (0 of 44)	0.0 % (0 of 44)
Methyl	0.0 % (0 of 52)	0.0 % (0 of 52)

1. Ovomucoid Third Domain from Indian Peafowl

LAAVSVDCSE YPKPACTL

2. Ovomucoid Third Domain from Indian Peafowl

EHRPLCGSDN KTYGNKCNFC NAVVESNGTL TLSHFGKC

Show sample condition

Sample

Temperature 298 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Ovomucoid Third Domain from Indian Peafowl	[U-13C; U-15N]		2 mM
2	Ovomucoid Third Domain from Indian Peafowl	[U-13C; U-15N]		2 mM

Heteronucl. T₁

247 T₁ values in 10 lists
Coherence Sz, Field strength (¹H) 750 MHz, 500 MHz, 600 MHz, Temperature 298 (±1) K, pH 6.0 (±0.2) Detail

Heteronucl. T₂

248 T₂ values in 10 lists
Coherence S(+,-), Field strength (¹H) 750 MHz, 500 MHz, 600 MHz, Temperature 298 (±1) K, pH 6.0 (±0.2) Detail

Heteronucl. NOE

249 NOE values in 10 lists
Value type relative intensities, Field strength (¹H) 750 MHz, 500 MHz, 600 MHz, Temperature 298 (±1) K, pH 6.0 (±0.2) Detail

Heteronucl. T₁/T₂

246 T₁/T₂ values in 10 lists
Field strength (¹H) 750 MHz, 500 MHz, 600 MHz, Temperature 298 (±1) K, pH 6.0 (±0.2) Detail

Release date

2002-09-11

Citation

Protein inhibitors of serine proteinases: role of backbone structure and dynamics in controlling the hydrolysis constant
Song, J., Markley, J.L.
Biochemistry (2003), 42, 5186-5194, PubMed 12731859 , DOI 10.1021/bi034041u , Abstract

Related entities 1. Ovomucoid Third Domain from Indian Peafowl, : 1 : 10 : 11 : 16 : 26 entities Detail

Related entities 2. Ovomucoid Third Domain from Indian Peafowl, : 2 : 9 : 5 : 219 entities Detail

Interaction partners 1. Ovomucoid Third Domain from Indian Peafowl, : 3 interactors Detail

More details for 3 interactors identified by 3 citations

Interaction partners 2. Ovomucoid Third Domain from Indian Peafowl, : 3 interactors Detail

More details for 3 interactors identified by 3 citations

Experiments performed 3 experiments Detail

Chemical shift validation 5 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts, Heteronucl NOE exptl data, Heteronucl T1 relaxation data, Heteronucl T2 relaxation data	bmr5521_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)
1:8:CYS:SG	2:20:CYS:SG	unknown	unknown	n/a
1:16:CYS:SG	2:17:CYS:SG	unknown	unknown	n/a
2:6:CYS:SG	2:38:CYS:SG	unknown	unknown	n/a

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

None

Non-standard residues

None

Content subtype: bmr5521_3.str

#	Content subtype	Saveframe	Status	# of rows	Sequence coverage (%)
1	Assigned chemical shifts	chemical_shifts_OMIPF3_chain_1_pH6	OK	30	83.3 (chain: 1, length: 18)
2	Assigned chemical shifts	chemical_shifts_OMIPF3_chain_2_pH6	OK	70	92.1 (chain: 2, length: 38)
1	Chemical shift references	chemical_shift_reference	OK	2	No information

Assigned chemical shifts

Saveframe: chemical_shifts_OMIPF3_chain_1_pH6
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 18, Sequence coverage: 83.3%
- Total number of assignments
  - ¹H chemical shifts: 15
  - ¹⁵N chemical shifts: 15
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1
Saveframe: chemical_shifts_OMIPF3_chain_2_pH6
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 2, Chain length: 38, Sequence coverage: 92.1%
- Total number of assignments
  - ¹H chemical shifts: 35
  - ¹⁵N chemical shifts: 35
- Completeness of assignments
  - Entity_assemble_ID: 2
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	95	15	15.8
¹⁵N chemical shifts	16	15	93.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	216	35	16.2
¹⁵N chemical shifts	43	35	81.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	79	35	44.3
¹⁵N chemical shifts	37	35	94.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	137	0	0.0
¹⁵N chemical shifts	6	0	0.0

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Found 1 Document (1.498 seconds)

BMRB: 5521

Sample

Sample

Related entities 1. Ovomucoid Third Domain from Indian Peafowl, : 1 : 10 : 11 : 16 : 26 entities Detail

Related entities 2. Ovomucoid Third Domain from Indian Peafowl, : 2 : 9 : 5 : 219 entities Detail

Interaction partners 1. Ovomucoid Third Domain from Indian Peafowl, : 3 interactors Detail

Interaction partners 2. Ovomucoid Third Domain from Indian Peafowl, : 3 interactors Detail

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 5 contents Detail