BMRBj - BMREntryMaster

	Total	¹H
All	99.6 % (448 of 450)	99.6 % (448 of 450)
Backbone	99.3 % (140 of 141)	99.3 % (140 of 141)
Sidechain	99.7 % (308 of 309)	99.7 % (308 of 309)
Aromatic	100.0 % (38 of 38)	100.0 % (38 of 38)
Methyl	100.0 % (42 of 42)	100.0 % (42 of 42)

1. Chemokine

ASNFDCCLGY TDRILHPKFI VGFTRQLANE GCDINAIIFH TKKKLSVCAN PKQTWVKYIV RLLSKKVKNM

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.2

#	Name	Isotope labeling	Concentration
1	Protein	natural abundance	0.9 mM
2	H2O		90 %
3	D2O		10 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 4.2

#	Name	Isotope labeling	Type	Concentration
4	Protein	natural abundance		0.9 mM
5	D2O			100 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2JYO, Strand ID: A Detail

Release date

2007-12-16

Citation

Human macrophage inflammatory protein 3alpha: protein and peptide nuclear magnetic resonance solution structures, dimerization, dynamics, and anti-infective properties
Chan, D.I., Hunter, H.N., Tack, B.F., Vogel, H.J.
Antimicrob. Agents Chemother. (2008), 52, 883-894, PubMed 18086840 , DOI 10.1128/AAC.00805-07 , Abstract

Related entities 1. Human macrophage inflammatory protein 3alpha, : 1 : 5 : 2 : 247 entities Detail

Interaction partners 1. Human macrophage inflammatory protein 3alpha, : 12 interactors Detail

More details for 12 interactors identified by 5 citations

Experiments performed 8 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15596_2jyo.nef
Input source #2: Coordindates	2jyo.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:32:CYS:SG	unknown	unknown	2.025
A:7:CYS:SG	A:48:CYS:SG	unknown	unknown	2.024

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--------30--------40--------50--------60--------70
ASNFDCCLGYTDRILHPKFIVGFTRQLANEGCDINAIIFHTKKKLSVCANPKQTWVKYIVRLLSKKVKNM
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ASNFDCCLGYTDRILHPKFIVGFTRQLANEGCDINAIIFHTKKKLSVCANPKQTWVKYIVRLLSKKVKNM

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	70	0	0	100.0

Content subtype: combined_15596_2jyo.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	2		No information
1	Assigned chemical shifts	chemical_shift_set	Warning	451		100.0 (chain: A, length: 70)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	2944 (1)	noe	100.0 (chain: A, length: 70)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	31 (1)	hbond	31.4 (chain: A, length: 70)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	63 (63)	.	98.6 (chain: A, length: 70)

Assigned chemical shifts

Saveframe: chemical_shift_set
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 70, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 451
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
42	LYS	HZ1	7.262
42	LYS	HZ2	7.262
42	LYS	HZ3	7.262

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	450	448	99.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	141	140	99.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	309	308	99.7

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	38	38	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 70, Sequence coverage: 100.0%
- Total number of restraints: 2944
- Weight of restraints: 1.0 (2944)
- Potential type of restraints: square-well-parabolic (2944)
- Range of distance target values: 6.0, 6.0 (Å)
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 70, Sequence coverage: 31.4%
  - Total number of restraints: 31
  - Weight of restraints: 1.0 (31)
  - Potential type of restraints: square-well-parabolic (31)
  - Range of distance target values: 1.95, 2.9 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 70, Sequence coverage: 98.6%
- Total number of restraints: 63
- Total number of restraints per polymer type: 63
- Weight of restraints: 1.0 (63)
- Potential type of restraints: square-well-parabolic (63)
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Chemokine, Cytokine, Protein

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Found 1 Document (0.69 seconds)

BMRB: 15596

Sample #1

Sample #2

Related entities 1. Human macrophage inflammatory protein 3alpha, : 1 : 5 : 2 : 247 entities Detail

Interaction partners 1. Human macrophage inflammatory protein 3alpha, : 12 interactors Detail

Experiments performed 8 experiments Detail

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NMR combined restraints 5 contents Detail