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Found 1 Document (0.711 seconds)

BMRB: 19921

2MO5

hIFABP-oleate complex

Authors

Patil, R., Mohanty, B., Headey, S., Porter, C., Scanlon, M.

Assembly

hIFABP-oleate complex

Entity

1. hIFABP (polymer, Thiol state: not present), 142 monomers, 16355.18 Da Detail

AHHHHHHVGT QAFDSTWKVD RSENYDKFME KMGVNIVKRK LAAHDNLKLT ITQEGNKFTV KESSAFRNIE VVFELGVTFN YNLADGTELR GTWSLEGNKL IGKFKRTDNG NELNTVREII GDELVQTYVY EGVEAKRIFK KD

2. OLEIC ACID (non-polymer), 282.461 Da

Total weight

16637.64 Da

Max. entity weight

16355.18 Da

Source organism

Escherichia coli BL21(DE3)

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.8 %, Completeness: 84.2 %, Completeness (bb): 83.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	84.2 % (1428 of 1695)	88.6 % (780 of 880)	75.6 % (497 of 657)	95.6 % (151 of 158)
Backbone	83.2 % (709 of 852)	93.2 % (275 of 295)	72.0 % (299 of 415)	95.1 % (135 of 142)
Sidechain	86.6 % (843 of 974)	86.3 % (505 of 585)	86.3 % (322 of 373)	100.0 % (16 of 16)
Aromatic	73.8 % (121 of 164)	75.6 % (62 of 82)	71.2 % (57 of 80)	100.0 % (2 of 2)
Methyl	98.7 % (150 of 152)	98.7 % (75 of 76)	98.7 % (75 of 76)

1. hIFABP

AHHHHHHVGT QAFDSTWKVD RSENYDKFME KMGVNIVKRK LAAHDNLKLT ITQEGNKFTV KESSAFRNIE VVFELGVTFN YNLADGTELR GTWSLEGNKL IGKFKRTDNG NELNTVREII GDELVQTYVY EGVEAKRIFK KD

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 5.5, Details 1mM 13C15N hIFABP + 2.5 mM Sodium Oleate with less 1% MeOH

#	Name	Isotope labeling	Concentration
1	hIFABP	[U-100% 13C; U-100% 15N]	1 mM
2	OLEIC ACID	natural abundance	2.5 mM
3	sodium chloride	natural abundance	50 mM
4	MES	natural abundance	20 mM
5	methanol	natural abundance	0.5 %
6	H2O	natural abundance	90 %
7	D20	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 5.5, Details 13C sodium oleate

#	Name	Isotope labeling	Concentration
8	OLEIC ACID	[U-100% 13C]	0.5 mM
9	sodium chloride	natural abundance	50 mM
10	MES	natural abundance	20 mM
11	ethanol	natural abundance	0.5 mM
12	H2O	natural abundance	90 %
13	D20	natural abundance	10 %

Sample #3

Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 5.5, Details 1mM 15N hIFABP + 2.5 mM 13C Sodium Oleate with less 1% MeOH

#	Name	Isotope labeling	Concentration
14	hIFABP	[U-100% 15N]	0.8 mM
15	OLEIC ACID	[U-100% 13C]	2 mM
16	sodium chloride	natural abundance	50 mM
17	MES	natural abundance	20 mM
18	methanol	natural abundance	0.5 %
19	H2O	natural abundance	90 %
20	D20	natural abundance	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.27 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.27 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.03 ppm, Outliers: 4 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 2MO5, Strand ID: A Detail

Release date

2015-04-19

Citation

Structure of oleate bound human intestinal fatty acid binding protein
Patil, R., Mohanty, B., Headey, S., Porter, C., Scanlon, M.
Not known

Related entities 1. hIFABP, : 1 : 8 : 243 entities Detail

Interaction partners 1. hIFABP, : 3 interactors Detail

More details for 3 interactors identified by 3 citations

Experiments performed 13 experiments Detail

1 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 5.5, Details 1mM 13C15N hIFABP + 2.5 mM Sodium Oleate with less 1% MeOH

#	Name	Isotope labeling	Concentration
1	hIFABP	[U-100% 13C; U-100% 15N]	1 mM
2	OLEIC ACID	natural abundance	2.5 mM
3	sodium chloride	natural abundance	50 mM
4	MES	natural abundance	20 mM
5	methanol	natural abundance	0.5 %
6	H2O	natural abundance	90 %
7	D20	natural abundance	10 %

2 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 5.5, Details 1mM 13C15N hIFABP + 2.5 mM Sodium Oleate with less 1% MeOH

#	Name	Isotope labeling	Concentration
1	hIFABP	[U-100% 13C; U-100% 15N]	1 mM
2	OLEIC ACID	natural abundance	2.5 mM
3	sodium chloride	natural abundance	50 mM
4	MES	natural abundance	20 mM
5	methanol	natural abundance	0.5 %
6	H2O	natural abundance	90 %
7	D20	natural abundance	10 %

3 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 5.5, Details 1mM 13C15N hIFABP + 2.5 mM Sodium Oleate with less 1% MeOH

#	Name	Isotope labeling	Concentration
1	hIFABP	[U-100% 13C; U-100% 15N]	1 mM
2	OLEIC ACID	natural abundance	2.5 mM
3	sodium chloride	natural abundance	50 mM
4	MES	natural abundance	20 mM
5	methanol	natural abundance	0.5 %
6	H2O	natural abundance	90 %
7	D20	natural abundance	10 %

4 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 5.5, Details 1mM 13C15N hIFABP + 2.5 mM Sodium Oleate with less 1% MeOH

#	Name	Isotope labeling	Concentration
1	hIFABP	[U-100% 13C; U-100% 15N]	1 mM
2	OLEIC ACID	natural abundance	2.5 mM
3	sodium chloride	natural abundance	50 mM
4	MES	natural abundance	20 mM
5	methanol	natural abundance	0.5 %
6	H2O	natural abundance	90 %
7	D20	natural abundance	10 %

5 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 5.5, Details 1mM 13C15N hIFABP + 2.5 mM Sodium Oleate with less 1% MeOH

#	Name	Isotope labeling	Concentration
1	hIFABP	[U-100% 13C; U-100% 15N]	1 mM
2	OLEIC ACID	natural abundance	2.5 mM
3	sodium chloride	natural abundance	50 mM
4	MES	natural abundance	20 mM
5	methanol	natural abundance	0.5 %
6	H2O	natural abundance	90 %
7	D20	natural abundance	10 %

6 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 5.5, Details 1mM 13C15N hIFABP + 2.5 mM Sodium Oleate with less 1% MeOH

#	Name	Isotope labeling	Concentration
1	hIFABP	[U-100% 13C; U-100% 15N]	1 mM
2	OLEIC ACID	natural abundance	2.5 mM
3	sodium chloride	natural abundance	50 mM
4	MES	natural abundance	20 mM
5	methanol	natural abundance	0.5 %
6	H2O	natural abundance	90 %
7	D20	natural abundance	10 %

7 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 5.5, Details 1mM 13C15N hIFABP + 2.5 mM Sodium Oleate with less 1% MeOH

#	Name	Isotope labeling	Concentration
1	hIFABP	[U-100% 13C; U-100% 15N]	1 mM
2	OLEIC ACID	natural abundance	2.5 mM
3	sodium chloride	natural abundance	50 mM
4	MES	natural abundance	20 mM
5	methanol	natural abundance	0.5 %
6	H2O	natural abundance	90 %
7	D20	natural abundance	10 %

8 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 5.5, Details 1mM 13C15N hIFABP + 2.5 mM Sodium Oleate with less 1% MeOH

#	Name	Isotope labeling	Concentration
1	hIFABP	[U-100% 13C; U-100% 15N]	1 mM
2	OLEIC ACID	natural abundance	2.5 mM
3	sodium chloride	natural abundance	50 mM
4	MES	natural abundance	20 mM
5	methanol	natural abundance	0.5 %
6	H2O	natural abundance	90 %
7	D20	natural abundance	10 %

9 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 5.5, Details 1mM 15N hIFABP + 2.5 mM 13C Sodium Oleate with less 1% MeOH

#	Name	Isotope labeling	Concentration
14	hIFABP	[U-100% 15N]	0.8 mM
15	OLEIC ACID	[U-100% 13C]	2 mM
16	sodium chloride	natural abundance	50 mM
17	MES	natural abundance	20 mM
18	methanol	natural abundance	0.5 %
19	H2O	natural abundance	90 %
20	D20	natural abundance	10 %

10 13C HMQC TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 5.5, Details 1mM 15N hIFABP + 2.5 mM 13C Sodium Oleate with less 1% MeOH

#	Name	Isotope labeling	Concentration
14	hIFABP	[U-100% 15N]	0.8 mM
15	OLEIC ACID	[U-100% 13C]	2 mM
16	sodium chloride	natural abundance	50 mM
17	MES	natural abundance	20 mM
18	methanol	natural abundance	0.5 %
19	H2O	natural abundance	90 %
20	D20	natural abundance	10 %

11 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 5.5, Details 13C sodium oleate

#	Name	Isotope labeling	Concentration
8	OLEIC ACID	[U-100% 13C]	0.5 mM
9	sodium chloride	natural abundance	50 mM
10	MES	natural abundance	20 mM
11	ethanol	natural abundance	0.5 mM
12	H2O	natural abundance	90 %
13	D20	natural abundance	10 %

12 3D HcccoNH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 5.5, Details 1mM 13C15N hIFABP + 2.5 mM Sodium Oleate with less 1% MeOH

#	Name	Isotope labeling	Concentration
1	hIFABP	[U-100% 13C; U-100% 15N]	1 mM
2	OLEIC ACID	natural abundance	2.5 mM
3	sodium chloride	natural abundance	50 mM
4	MES	natural abundance	20 mM
5	methanol	natural abundance	0.5 %
6	H2O	natural abundance	90 %
7	D20	natural abundance	10 %

13 3D hCC(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 5.5, Details 1mM 13C15N hIFABP + 2.5 mM Sodium Oleate with less 1% MeOH

#	Name	Isotope labeling	Concentration
1	hIFABP	[U-100% 13C; U-100% 15N]	1 mM
2	OLEIC ACID	natural abundance	2.5 mM
3	sodium chloride	natural abundance	50 mM
4	MES	natural abundance	20 mM
5	methanol	natural abundance	0.5 %
6	H2O	natural abundance	90 %
7	D20	natural abundance	10 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19921_2mo5.nef
Input source #2: Coordindates	2mo5.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
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)

None

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1	OLA	OLEIC ACID	None

Sequence alignments

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

-------------------10--------20--------30--------40--------50--------60--------70--------80--------9
AHHHHHHVGTQAFDSTWKVDRSENYDKFMEKMGVNIVKRKLAAHDNLKLTITQEGNKFTVKESSAFRNIEVVFELGVTFNYNLADGTELRGTWSLEGNKL
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
AHHHHHHVGTQAFDSTWKVDRSENYDKFMEKMGVNIVKRKLAAHDNLKLTITQEGNKFTVKESSAFRNIEVVFELGVTFNYNLADGTELRGTWSLEGNKL
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

0-------100-------110-------120-------130-
IGKFKRTDNGNELNTVREIIGDELVQTYVYEGVEAKRIFKKD
||||||||||||||||||||||||||||||||||||||||||
IGKFKRTDNGNELNTVREIIGDELVQTYVYEGVEAKRIFKKD
-------110-------120-------130-------140--

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	142	0	0	100.0

Content subtype: combined_19921_2mo5.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1396		95.8 (chain: A, length: 142)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	1855 (1)	noe	95.8 (chain: A, length: 142)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	106 (1)	hbond	49.3 (chain: A, length: 142)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	232 (232)	.	93.7 (chain: A, length: 142)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 142, Sequence coverage: 95.8%
- Total number of assignments
  - ¹H chemical shifts: 784
  - ¹³C chemical shifts: 454
  - ¹⁵N chemical shifts: 158
- Completeness of assignments
  - Entity_assemble_ID: A
- 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	880	784	89.1
¹³C chemical shifts	657	454	69.1
¹⁵N chemical shifts	165	158	95.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	295	282	95.6
¹³C chemical shifts	284	136	47.9
¹⁵N chemical shifts	142	135	95.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	585	502	85.8
¹³C chemical shifts	373	318	85.3
¹⁵N chemical shifts	23	23	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	78	77	98.7
¹³C chemical shifts	78	77	98.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	82	57	69.5
¹³C chemical shifts	80	53	66.2
¹⁵N chemical shifts	2	2	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 142, Sequence coverage: 95.8%
- Total number of restraints: 1850
- Weight of restraints: 1.0 (1850)
- Potential type of restraints: square-well-parabolic (1850)
- Range of distance target values: 2.1, 3.55 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
    None
- 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: 142, Sequence coverage: 49.3%
  - Total number of restraints: 106
  - Weight of restraints: 1.0 (106)
  - Potential type of restraints: square-well-parabolic (106)
  - Range of distance target values: 2.12, 3.03 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
      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: 142, Sequence coverage: 93.7%
- Total number of restraints: 232
- Total number of restraints per polymer type: 232
- Weight of restraints: 1.0 (232)
- Potential type of restraints: square-well-parabolic (232)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Protein-ligand complex, human IFABP

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Found 1 Document (0.711 seconds)

BMRB: 19921

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. hIFABP, : 1 : 8 : 243 entities Detail

Interaction partners 1. hIFABP, : 3 interactors Detail

Experiments performed 13 experiments Detail

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NMR combined restraints 5 contents Detail