BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	88.4 % (1312 of 1484)	85.0 % (657 of 773)	91.7 % (530 of 578)	94.0 % (125 of 133)
Backbone	95.8 % (713 of 744)	94.1 % (240 of 255)	96.7 % (355 of 367)	96.7 % (118 of 122)
Sidechain	83.4 % (715 of 857)	80.5 % (417 of 518)	88.7 % (291 of 328)	63.6 % (7 of 11)
Aromatic	44.8 % (43 of 96)	47.9 % (23 of 48)	42.6 % (20 of 47)	0.0 % (0 of 1)
Methyl	91.9 % (136 of 148)	89.2 % (66 of 74)	94.6 % (70 of 74)

1. Gd(III)-chelate

AFSGTWQVYA QENYEEFLKA LALPEDLIKM ARDIKPIVEI QQKGDDFVVT SKTPRQTVTN SFTLGKEADI TTMDGKKLKC TVHLANGKLV TKSEKFSHEQ EVKGNEMVET ITFGGVTLIR RSKRV

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]	0.3 mM
2	D2O	[U-100% 2H]	10 %
3	H2O	natural abundance	90 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	TSP	methyl protons	internal	direct	1.0
¹³C	TSP	methyl carbon	internal	direct	1.0
¹⁵N	TSP	nitrogen	internal	direct	1.0

Referencing offset: 0.11 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	TSP	methyl protons	internal	direct	1.0
¹³C	TSP	methyl carbon	internal	direct	1.0
¹⁵N	TSP	nitrogen	internal	direct	1.0

Referencing offset: 0.11 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	TSP	methyl protons	internal	direct	1.0
¹³C	TSP	methyl carbon	internal	direct	1.0
¹⁵N	TSP	nitrogen	internal	direct	1.0

Referencing offset: -0.33 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	TSP	methyl protons	internal	direct	1.0
¹³C	TSP	methyl carbon	internal	direct	1.0
¹⁵N	TSP	nitrogen	internal	direct	1.0

Referencing offset: 0.53 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 7 models in PDB: 2K62, Strand ID: A Detail

Release date

2008-11-16

Citation

Solution structure of the supramolecular adduct between a liver cytosolic bile acid binding protein and a bile acid-based gadolinium(III)-chelate, a potential hepatospecific magnetic resonance imaging contrast agent
Tomaselli, S., Zanzoni, S., Ragona, L., Gianolio, E., Aime, S., Assfalg, M., Molinari, H.
J. Med. Chem. (2008), 51, 6782-6792, PubMed 18939814 , DOI 10.1021/jm800820b , Abstract

Related entities 1. Gd(III)-chelate, : 1 : 8 : 1 : 220 entities Detail

Experiments performed 3 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15854_2k62.nef
Input source #2: Coordindates	2k62.cif
Diamagnetism of the molecular assembly	False (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
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

None

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)
2:1:YB:YB	3:1:ITL:O6	unknown	unknown	n/a
2:1:YB:YB	3:1:ITL:N1	unknown	unknown	n/a
2:1:YB:YB	3:1:ITL:N3	unknown	unknown	n/a
2:1:YB:YB	3:1:ITL:O8	unknown	unknown	n/a
2:1:YB:YB	3:1:ITL:N2	unknown	unknown	n/a
2:1:YB:YB	3:1:ITL:O10	unknown	unknown	n/a
2:1:YB:YB	3:1:ITL:O4	unknown	unknown	n/a
2:1:YB:YB	3:1:ITL:O3	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1	ITL	(3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid	None
C	1	YB	YTTERBIUM (III) ION	None

Sequence alignments

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

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
AFSGTWQVYAQENYEEFLKALALPEDLIKMARDIKPIVEIQQKGDDFVVTSKTPRQTVTNSFTLGKEADITTMDGKKLKCTVHLANGKLVTKSEKFSHEQ
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
AFSGTWQVYAQENYEEFLKALALPEDLIKMARDIKPIVEIQQKGDDFVVTSKTPRQTVTNSFTLGKEADITTMDGKKLKCTVHLANGKLVTKSEKFSHEQ

-------110-------120-----
EVKGNEMVETITFGGVTLIRRSKRV
|||||||||||||||||||||||||
EVKGNEMVETITFGGVTLIRRSKRV

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	125	0	0	100.0

Content subtype: combined_15854_2k62.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	1319		100.0 (chain: A, length: 125)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	3029 (1)	noe	99.2 (chain: A, length: 125)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	180 (180)	.	93.6 (chain: A, length: 125)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 125, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 664
  - ¹³C chemical shifts: 531
  - ¹⁵N chemical shifts: 124
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	773	664	85.9
¹³C chemical shifts	578	531	91.9
¹⁵N chemical shifts	138	124	89.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	255	247	96.9
¹³C chemical shifts	250	240	96.0
¹⁵N chemical shifts	122	117	95.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	518	417	80.5
¹³C chemical shifts	328	291	88.7
¹⁵N chemical shifts	16	7	43.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	77	73	94.8
¹³C chemical shifts	77	73	94.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	48	23	47.9
¹³C chemical shifts	47	20	42.6
¹⁵N chemical shifts	1	0	0.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 125, Sequence coverage: 99.2%
- Total number of restraints: 3028
- Weight of restraints: 1.0 (3028)
- Potential type of restraints: square-well-parabolic (3028)
- Range of distance target values: 2.0, 3.65 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
    None
  - Chain_ID: C
    None
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 125, Sequence coverage: 93.6%
- Total number of restraints: 180
- Total number of restraints per polymer type: 180
- Weight of restraints: 1.0 (180)
- Potential type of restraints: square-well-parabolic (180)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords hepatospecific contrast agent, HADDOCK, Gd(III) bile acid adduct

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Found 1 Document (0.891 seconds)

BMRB: 15854

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Gd(III)-chelate, : 1 : 8 : 1 : 220 entities Detail

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail