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Found 1 Document (1.01 seconds)

BMRB: 19978

2MPG

Solution structure of the [AibB8,LysB28,ProB29]-insulin analogue

Authors

Kosinova, L., Jiracek, J., Zakova, L., Veverka, V.

Assembly

[AibB8,LysB28,ProB29]-insulin analogue

Entity

1. [AibB8,LysB28,ProB29]-insulin analogue, entity 1 (polymer), 21 monomers, 2383.696 Da Detail

GIVEQCCTSI CSLYQLENYC N

2. [AibB8,LysB28,ProB29]-insulin analogue, entity 2 (polymer), 30 monomers, 3457.972 Da Detail

FVNQHLCXSH LVEALYLVCG ERGFFYTKPT

Total weight

5841.668 Da

Max. entity weight

3457.972 Da

Exptl. method

solution NMR

Refine. method

torsion angle dynamics, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.0 %, Completeness: 95.3 %, Completeness (bb): 95.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	95.3 % (285 of 299)	95.3 % (285 of 299)
Backbone	95.1 % (97 of 102)	95.1 % (97 of 102)
Sidechain	95.4 % (188 of 197)	95.4 % (188 of 197)
Aromatic	91.4 % (32 of 35)	91.4 % (32 of 35)
Methyl	100.0 % (28 of 28)	100.0 % (28 of 28)

1. entity 1

GIVEQCCTSI CSLYQLENYC N

2. entity 2

FVNQHLCXSH LVEALYLVCG ERGFFYTKPT

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 1.9

#	Name	Isotope labeling	Concentration
1	entity_1	natural abundance	0.3 mM
2	acetic acid	[U-2H]	20 %
3	H2O	natural abundance	95 %
4	D2O	natural abundance	5 %
5	entity_2	natural abundance	0.0 ~ 0.0 mM

Protein Blocks Logo

Calculated from 35 models in PDB: 2MPG, Strand ID: A, B Detail

Release date

2014-06-08

Citation

Insight into the structural and biological relevance of the T/R transition of the N-terminus of the B-chain in human insulin
Kosinova, L., Veverka, V., Novotna, P., Collinsova, M., Urbanova, M., Moody, N.R., Turkenburg, J.P., Jiraek, J., Brzozowski, A.M., Zakova, L.
Biochemistry (2014), 53, 3392-3402, PubMed 24819248 , DOI 10.1021/bi500073z , Abstract

Related entities 1. [AibB8,LysB28,ProB29]-insulin analogue, entity 1, : 112 : 13 : 7 : 90 entities Detail

Related entities 2. [AibB8,LysB28,ProB29]-insulin analogue, entity 2, : 1 : 125 : 88 entities Detail

Interaction partners 1. [AibB8,LysB28,ProB29]-insulin analogue, entity 1, : 1 : 1 interactors Detail

More details for 2 interactors identified by 2 citations

Interaction partners 2. [AibB8,LysB28,ProB29]-insulin analogue, entity 2, : 6 : 1 interactors Detail

More details for 7 interactors identified by 7 citations

Experiments performed 3 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_19978_2mpg.nef
Input source #2: Coordindates	2mpg.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	True (see coodinates for details)
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)
A:6:CYS:SG	A:11:CYS:SG	unknown	unknown	2.023
A:7:CYS:SG	B:7:CYS:SG	unknown	unknown	2.029
A:20:CYS:SG	B:19:CYS:SG	unknown	unknown	2.01

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

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
2:7:CYS:C	2:8:AIB:N	unknown	unknown	n/a
2:8:AIB:C	2:9:SER:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	8	AIB	ALPHA-AMINOISOBUTYRIC ACID	Assigned chemical shifts, Distance restraints, Coordinates

Sequence alignments

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

--------10--------20-
GIVEQCCTSICSLYQLENYCN
|||||||||||||||||||||
GIVEQCCTSICSLYQLENYCN

Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

--------10--------20--------30
FVNQHLCXSHLVEALYLVCGERGFFYTKPT
||||||||||||||||||||||||||||||
FVNQHLCXSHLVEALYLVCGERGFFYTKPT

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	21	0	0	100.0
B	B	30	0	0	100.0

Content subtype: combined_19978_2mpg.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	Warning	5		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	OK	288		100.0 (chain: A, length: 21), 100.0 (chain: B, length: 30)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	367 (1)	noe	38.1 (chain: A, length: 21), 70.0 (chain: B, length: 30)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	16 (1)	hbond	40.0 (chain: B, length: 30)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 100.0%
  - Entity_assembly_ID: B, Chain length: 30, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 288
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: B
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A
  - Chain_ID: B

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	120	113	94.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	43	41	95.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	77	72	93.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	11	11	100.0

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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	184	175	95.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	60	57	95.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	124	118	95.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	19	19	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	27	24	88.9

Covalent bonds

Saveframe: assembly
- Status: Warning

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 38.1%
  - Entity_assembly_ID: B, Chain length: 30, Sequence coverage: 70.0%
- Total number of restraints: 367
- Weight of restraints: 1.0 (367)
- Potential type of restraints: square-well-parabolic (367)
- Range of distance target values: 1.41, 2.75 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: B, Chain length: 30, Sequence coverage: 40.0%
  - Total number of restraints: 16
  - Weight of restraints: 1.0 (16)
  - Potential type of restraints: square-well-parabolic (16)
  - Range of distance target values: 1.9, 2.85 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
      None
    - Chain_ID: B
  - Distance restraints on contact map

Keywords insulin analogue

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Found 1 Document (1.01 seconds)

BMRB: 19978

Sample

Related entities 1. [AibB8,LysB28,ProB29]-insulin analogue, entity 1, : 112 : 13 : 7 : 90 entities Detail

Related entities 2. [AibB8,LysB28,ProB29]-insulin analogue, entity 2, : 1 : 125 : 88 entities Detail

Interaction partners 1. [AibB8,LysB28,ProB29]-insulin analogue, entity 1, : 1 : 1 interactors Detail

Interaction partners 2. [AibB8,LysB28,ProB29]-insulin analogue, entity 2, : 6 : 1 interactors Detail

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail