BMRBj - BMREntryMaster

	Total	¹H
All	95.3 % (41 of 43)	95.3 % (41 of 43)
Backbone	100.0 % (12 of 12)	100.0 % (12 of 12)
Sidechain	93.5 % (29 of 31)	93.5 % (29 of 31)
Aromatic	80.0 % (8 of 10)	80.0 % (8 of 10)
Methyl	100.0 % (1 of 1)	100.0 % (1 of 1)

1. entity 1

XRAXRFFC

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Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 2 mM PEPTIDE 10, 200 mM deuterated SDS, 10 % deuterated H2O, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	H2O	deuterated	10 %
2	PEPTIDE 10	natural abundance	2 mM
3	SDS	deuterated	200 mM

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Calculated from 10 models in PDB: 5LFH, Strand ID: A Detail

Release date

2016-09-01

Citation

Exploring the N-Terminal Region of C-X-C Motif Chemokine 12 (CXCL12): Identification of Plasma-Stable Cyclic Peptides As Novel, Potent C-X-C Chemokine Receptor Type 4 (CXCR4) Antagonists
Di Maro, S., Trotta, A.M., Brancaccio, D., Di Leva, F.S., La Pietra, V., Ierano, C., Napolitano, M., Portella, L., D'Alterio, C., Siciliano, R.A., Sementa, D., Tomassi, S., Carotenuto, A., Novellino, E., Scala, S., Marinelli, L.
J. Med. Chem. (2016), 59, 8369-8380, PubMed 27571038 , DOI 10.1021/acs.jmedchem.6b00695 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 34016 released on 2016-09-01
Title NMR structure of peptide 2 targeting CXCR4

Experiments performed 4 experiments Detail

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_34017_5lfh.nef
Input source #2: Coordindates	5lfh.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:4:DCY:SG	A:8:CYS:SG	unknown	unknown	1.992

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)
1:1:ACE:C	1:2:ARG:N	unknown	unknown	n/a
1:3:ALA:C	1:4:DCY:N	unknown	unknown	n/a
1:4:DCY:C	1:5:ARG:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	1	ACE	ACETYL GROUP	Assigned chemical shifts, Coordinates
A	4	DCY	D-CYSTEINE	Assigned chemical shifts, Coordinates

Sequence alignments

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

--------
XRAXRFFC
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XRAXRFFC

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	8	0	0	100.0

Content subtype: combined_34017_5lfh.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	4		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	46		100.0 (chain: A, length: 8)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	134 (1)	noe	75.0 (chain: A, length: 8)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 8, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 46
- 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
4	DCY

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	45	43	95.6

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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	32	30	93.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	2	2	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	10	8	80.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 8, Sequence coverage: 75.0%
- Total number of restraints: 134
- Weight of restraints: 1.0 (134)
- Potential type of restraints: upper-bound-parabolic (134)
- Range of distance target values: 2.63, 8.65 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Keywords CXCL12, CXCR4, CXCR4 antagonists, Cytokine, cancer, chemokine, drug design, molecular invasion

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BMRB: 34017

Sample

Entries sharing articles BMRB: 1 entries Detail

Experiments performed 4 experiments Detail

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NMR combined restraints 3 contents Detail