BMRBj - BMREntryMaster

Found 1 Document (1.174 seconds)

BMRB: 15464

2JV1

NMR STRUCTURE OF HUMAN INSULIN MONOMER IN 35% CD3CN ZINC FREE, 50 STRUCTURES

Authors

Bocian, W., Kozerski, L.

Assembly

Human Insulin Monomer

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, 3429.919 Da Detail

FVNQHLCGSH LVEALYLVCG ERGFFYTPKT

Total weight

5813.615 Da

Max. entity weight

3429.919 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS6:SG	1:CYS11:SG
2	disulfide	sing	1:CYS7:SG	2:CYS7:SG
3	disulfide	sing	1:CYS20:SG	2:CYS19:SG

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 93.0 %, Completeness (bb): 97.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	93.0 % (281 of 302)	93.0 % (281 of 302)
Backbone	97.1 % (102 of 105)	97.1 % (102 of 105)
Sidechain	90.9 % (179 of 197)	90.9 % (179 of 197)
Aromatic	51.4 % (18 of 35)	51.4 % (18 of 35)
Methyl	100.0 % (28 of 28)	100.0 % (28 of 28)

1. chain A

GIVEQCCTSI CSLYQLENYC N

2. chain B

FVNQHLCGSH LVEALYLVCG ERGFFYTPKT

Show sample condition

Sample

Solvent system 35% CD3CN/ 65%H2O, Pressure 1 atm, Temperature 303 K, pH 3.6

#	Name	Isotope labeling	Concentration
1	entity_1	natural abundance	2.0 mM
2	entity_2	natural abundance	2.0 mM
3	CD3CN	natural abundance	35 %
4	H2O	natural abundance	65 %

Protein Blocks Logo

Calculated from 50 models in PDB: 2JV1, Strand ID: A, B Detail

Release date

2008-06-24

Citation

Structure of human insulin monomer in water/acetonitrile solution
Bocian, W., Sitkowski, J., Bednarek, E., Tarnowska, A., Kawecki, R., Kozerski, L.
J. Biomol. NMR (2008), 40, 55-64, PubMed 18040865 , DOI 10.1007/s10858-007-9206-2 , Abstract

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

Related entities 2. chain B, : 1 : 109 : 4 : 18 : 86 entities Detail

Interaction partners 1. chain A, : 1 : 1 interactors Detail

More details for 2 interactors identified by 2 citations

Interaction partners 2. chain B, : 6 : 1 interactors Detail

More details for 7 interactors identified by 7 citations

Experiments performed 2 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15464_2jv1.nef
Input source #2: Coordindates	2jv1.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)
A:6:CYS:SG	A:11:CYS:SG	unknown	unknown	2.026
A:7:CYS:SG	B:7:CYS:SG	unknown	unknown	2.04
A:20:CYS:SG	B:19:CYS:SG	unknown	unknown	2.029

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

None

Non-standard residues

None

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
FVNQHLCGSHLVEALYLVCGERGFFYTPKT
||||||||||||||||||||||||||||||
FVNQHLCGSHLVEALYLVCGERGFFYTPKT

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_15464_2jv1.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	3		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	OK	283		100.0 (chain: A, length: 21), 100.0 (chain: B, length: 30)
1	Distance restraints	AMBER_distance_constraints_2	Warning	1027 (1)	noe	100.0 (chain: A, length: 21), 96.7 (chain: B, length: 30)
1	Dihedral angle restraints	AMBER_dihedral_4	OK	72 (72)	.	90.5 (chain: A, length: 21), 96.7 (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: 283
- 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	114	95.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	43	42	97.7

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	4	50.0

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
5	HIS	HD1	7.36
10	HIS	HD1	7.422

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	182	167	91.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	62	60	96.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	120	107	89.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	17	17	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	27	14	51.9

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: AMBER_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: 96.7%
- Total number of restraints: 1013
- Weight of restraints: 1.0 (1013)
- Potential type of restraints: square-well-parabolic (1013)
- Range of distance target values: 2.2, 7.32 (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

Dihedral angle restraints

Saveframe: AMBER_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 90.5%
  - Entity_assembly_ID: B, Chain length: 30, Sequence coverage: 96.7%
- Total number of restraints: 72
- Total number of restraints per polymer type: 72
- Weight of restraints: 1.0 (72)
- Potential type of restraints: square-well-parabolic (72)
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

Keywords 35% CD3CN, Human Insulin, Monomer, NMR

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (1.174 seconds)

BMRB: 15464

Sample

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

Related entities 2. chain B, : 1 : 109 : 4 : 18 : 86 entities Detail

Interaction partners 1. chain A, : 1 : 1 interactors Detail

Interaction partners 2. chain B, : 6 : 1 interactors Detail

Experiments performed 2 experiments Detail

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail