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Found 1 Document (0.858 seconds)

BMRB: 25613

2N2V

Solution structure of [B26-B29 triazole cross-linked]-insulin analogue at pH 1.9

Authors

Veverka, V., Hexnerova, R., Jiracek, J.

Assembly

[B26-B29 triazole cross-linked]-insulin analogue

Entity

1. chain A (polymer, Thiol state: all disulfide bound), 21 monomers, 2383.696 Da Detail

GIVEQCCTSI CSLYQLENYC N

2. chain B (polymer, Thiol state: all disulfide bound), 30 monomers, 3375.832 Da Detail

FVNQHLCGSH LVEALYLVCG ERGFFXTPXT

Total weight

5759.5283 Da

Max. entity weight

3375.832 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.1 %, Completeness: 70.3 %, Completeness (bb): 66.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	70.3 % (392 of 558)	97.5 % (277 of 284)	47.3 % (104 of 220)	20.4 % (11 of 54)
Backbone	66.1 % (193 of 292)	98.0 % (99 of 101)	62.2 % (89 of 143)	10.4 % (5 of 48)
Sidechain	77.8 % (242 of 311)	97.3 % (178 of 183)	47.5 % (58 of 122)	100.0 % (6 of 6)
Aromatic	48.4 % (30 of 62)	96.8 % (30 of 31)	0.0 % (0 of 31)
Methyl	60.7 % (34 of 56)	96.4 % (27 of 28)	25.0 % (7 of 28)

1. chain A

GIVEQCCTSI CSLYQLENYC N

2. chain B

FVNQHLCGSH LVEALYLVCG ERGFFXTPXT

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 1.9

#	Name	Isotope labeling	Concentration
1	chain_A	natural abundance	1.5 mM
2	chain_B	natural abundance	1.5 mM
3	H2O	natural abundance	90 %
4	D2O	natural abundance	10 %

Protein Blocks Logo

Calculated from 30 models in PDB: 2N2V, Strand ID: A, B Detail

Release date

2016-01-31

Citation

Rational steering of insulin binding specificity by intra-chain chemical crosslinking
Vikova, J., Collinsova, M., Kletvikova, E., Budesinsky, M., Kaplan, V., Zakova, L., Veverka, V., Hexnerova, R., Terazona Avino, R., Strakova, J., Selicharova, I., Venek, V., Wright, D., Watson, C., Turkenburg, J., Brzozowski, A., Jiracek, J.
Sci. Rep. (2016), 6, 19431-19431, PubMed 26792393 , DOI 10.1038/srep19431 , Abstract

Entries sharing articles BMRB: 2 entries Detail

  BMRB: 25615 released on 2016-05-31
    Title Solution structure of [GlyB24,B27-B29 triazole cross-linked]-insulin analogue at pH 1.9
  BMRB: 25614 released on 2016-05-23
    Title Solution structure of [B26-B29 triazole cross-linked]-insulin analogue at pH 8.0

Related entities 1. chain A, : 112 : 13 : 7 : 90 entities Detail

Related entities 2. chain B, : 103 : 49 entities Detail

Interaction partners 1. chain A, : 2 interactors Detail

More details for 2 interactors identified by 2 citations

Experiments performed 2 experiments Detail

NMR combined restraints 7 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_25613_2n2v.nef
Input source #2: Coordindates	2n2v.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	2.016
A:7:CYS:SG	B:7:CYS:SG	oxidized, CB 38.817 ppm	oxidized, CB 47.287 ppm	2.036
A:20:CYS:SG	B:19:CYS:SG	oxidized, CB 35.81 ppm	oxidized, CA 54.183, CB 36.283 ppm	1.985

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)
2:25:PHE:C	2:26:NVA:N	unknown	unknown	n/a
2:26:NVA:C	2:27:THR:N	unknown	unknown	n/a
2:28:PRO:C	2:29:HIX:N	unknown	unknown	n/a
2:29:HIX:C	2:30:THR:N	unknown	unknown	n/a
2:26:NVA:CD	2:29:HIX:NE2	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	26	NVA	NORVALINE	Assigned chemical shifts, Coordinates
B	29	HIX	3-(1H-1,2,3-triazol-5-yl)-L-alanine	Assigned chemical shifts, 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
FVNQHLCGSHLVEALYLVCGERGFFXTPXT
||||||||||||||||||||||||||||||
FVNQHLCGSHLVEALYLVCGERGFFXTPXT

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_25613_2n2v.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	8		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	402		100.0 (chain: A, length: 21), 100.0 (chain: B, length: 30)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	1198 (1)	noe	100.0 (chain: A, length: 21), 93.3 (chain: B, length: 30)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	9 (1)	undefined	19.0 (chain: A, length: 21), 6.7 (chain: B, length: 30)
3	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	26 (1)	hbond	61.9 (chain: A, length: 21), 33.3 (chain: B, length: 30)
4	Distance restraints	CNS/XPLOR_distance_constraints_5	Warning	26 (1)	hbond	61.9 (chain: A, length: 21), 33.3 (chain: B, length: 30)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_6	OK	49 (49)	.	95.2 (chain: A, length: 21), 56.7 (chain: B, length: 30)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- 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: 289
  - ¹³C chemical shifts: 106
  - ¹⁵N chemical shifts: 7
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: B
- Redox state of CYS
- Peptide bond of PRO
- 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: A
  - Chain_ID: B

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	120	116	96.7
¹³C chemical shifts	89	44	49.4
¹⁵N chemical shifts	25	4	16.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	43	42	97.7
¹³C chemical shifts	42	17	40.5
¹⁵N chemical shifts	21	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	77	74	96.1
¹³C chemical shifts	47	27	57.4
¹⁵N chemical shifts	4	4	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	11	11	100.0
¹³C chemical shifts	11	4	36.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	8	100.0
¹³C chemical shifts	8	0	0.0

Comp_index_ID	Comp_ID
26	NVA
29	HIX

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	164	160	97.6
¹³C chemical shifts	131	57	43.5
¹⁵N chemical shifts	30	3	10.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	58	57	98.3
¹³C chemical shifts	56	26	46.4
¹⁵N chemical shifts	27	1	3.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	106	103	97.2
¹³C chemical shifts	75	31	41.3
¹⁵N chemical shifts	3	2	66.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	17	16	94.1
¹³C chemical shifts	17	3	17.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	23	21	91.3
¹³C chemical shifts	23	0	0.0

Covalent bonds

Saveframe: assembly
- Status: OK

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: 100.0%
  - Entity_assembly_ID: B, Chain length: 30, Sequence coverage: 93.3%
- Total number of restraints: 1198
- Weight of restraints: 1.0 (1198)
- Potential type of restraints: square-well-parabolic (1198)
- Range of distance target values: 1.05, 3.25 (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: Warning
  - Experiment type: undefined
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 19.0%
    - Entity_assembly_ID: B, Chain length: 30, Sequence coverage: 6.7%
  - Total number of restraints: 9
  - Weight of restraints: 1.0 (9)
  - Potential type of restraints: square-well-parabolic (9)
  - Range of distance target values: 3.0, 4.5 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
  - Distance restraints on contact map
  - Saveframe: CNS/XPLOR_distance_constraints_3
    - Status: OK
    - Experiment type: hbond
    - Sequence coverage of experimental data
      - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 61.9%
      - Entity_assembly_ID: B, Chain length: 30, Sequence coverage: 33.3%
    - Total number of restraints: 26
    - Weight of restraints: 1.0 (26)
    - Potential type of restraints: square-well-parabolic (26)
    - Range of distance target values: 1.0, 1.5 (Å)
    - Histogram of distance target values
    - Distance restraints per residue
      - Chain_ID: A
      - Chain_ID: B
    - Distance restraints on contact map
    - Saveframe: CNS/XPLOR_distance_constraints_5
      - Status: Warning
      - Experiment type: hbond
      - Sequence coverage of experimental data
        Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 61.9%
        --------10--------20- GIVEQCCTSICSLYQLENYCN ||| ||| ||| |||| .IVE.CCT...SLY.LENY --------10---------
        Entity_assembly_ID: B, Chain length: 30, Sequence coverage: 33.3%
      - Total number of restraints: 26
        Total hydrogen bond restraints: 26
        O...H-x (too far!): 13
        O...h-N (too far!): 13
      - Weight of restraints: 1.0 (26)
        Total hydrogen bond restraints: 1.0 (26)
        O...H-x (too far!): 1.0 (13)
        O...h-N (too far!): 1.0 (13)
      - Potential type of restraints: square-well-parabolic (26)
        Total hydrogen bond restraints: square-well-parabolic (26)
        O...H-x (too far!): square-well-parabolic (13)
        O...h-N (too far!): square-well-parabolic (13)
      - Range of distance target values: 2.7, 4.05 (Å)
      - Histogram of distance target values
      - Distance restraints per residue
        Chain_ID: A
        Chain_ID: B
      - Distance restraints on contact map
        Chain_ID_1: A - Chain_ID_2: A

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_6
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 95.2%
  - Entity_assembly_ID: B, Chain length: 30, Sequence coverage: 56.7%
- Total number of restraints: 49
- Total number of restraints per polymer type: 49
- Weight of restraints: 1.0 (49)
- Potential type of restraints: square-well-parabolic (49)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

Keywords insulin

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Found 1 Document (0.858 seconds)

BMRB: 25613

Sample

Entries sharing articles BMRB: 2 entries Detail

Related entities 1. chain A, : 112 : 13 : 7 : 90 entities Detail

Related entities 2. chain B, : 103 : 49 entities Detail

Interaction partners 1. chain A, : 2 interactors Detail

Experiments performed 2 experiments Detail

Instrument

Sample

Instrument

Sample

NMR combined restraints 7 contents Detail