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BMRB: 19727

2MJI

HIFABP_Ketorolac_complex

Authors

Patil, R., Laguerre, A., Wielens, J., Headey, S., Williams, M., Mohanty, B., Porter, C., Scanlon, M.

Assembly

HIFABP Ketorolac complex

Entity

1. HIFABP (polymer, Thiol state: not present), 131 monomers, 15075.85 Da Detail

AFDSTWKVDR SENYDKFMEK MGVNIVKRKL AAHDNLKLTI TQEGNKFTVK ESSAFRNIEV VFELGVTFNY NLADGTELRG TWSLEGNKLI GKFKRTDNGN ELNTVREIIG DELVQTYVYE GVEAKRIFKK D

2. 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID (non-polymer), 363.237 Da

Total weight

15439.087 Da

Max. entity weight

15075.85 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.9 %, Completeness: 80.5 %, Completeness (bb): 81.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	80.5 % (1269 of 1576)	83.1 % (682 of 821)	75.7 % (461 of 609)	86.3 % (126 of 146)
Backbone	81.7 % (642 of 786)	91.2 % (248 of 272)	70.2 % (269 of 383)	95.4 % (125 of 131)
Sidechain	81.4 % (742 of 911)	79.1 % (434 of 549)	88.5 % (307 of 347)	6.7 % (1 of 15)
Aromatic	71.4 % (100 of 140)	72.9 % (51 of 70)	70.6 % (48 of 68)	50.0 % (1 of 2)
Methyl	90.3 % (130 of 144)	88.9 % (64 of 72)	91.7 % (66 of 72)

1. HIFABP

AFDSTWKVDR SENYDKFMEK MGVNIVKRKL AAHDNLKLTI TQEGNKFTVK ESSAFRNIEV VFELGVTFNY NLADGTELRG TWSLEGNKLI GKFKRTDNGN ELNTVREIIG DELVQTYVYE GVEAKRIFKK D

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 20 mM MES, 50 mM NaCl, pH 5.5

#	Name	Isotope labeling	Concentration
1	HIFABP	[U-13C; U-15N]	1 mM
2	5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid	natural abundance	10 mM
3	NaCl	natural abundance	50 mM
4	MES	natural abundance	20 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 20 mM MES, 50 mM NaCl, pH 5.5

#	Name	Isotope labeling	Concentration
7	HIFABP	[U-13C; U-15N]	0.5 mM
8	5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid	natural abundance	5 mM
9	NaCl	natural abundance	50 mM
10	MES	natural abundance	20 mM
11	H2O	natural abundance	90 %
12	D2O	natural abundance	10 %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 20 mM MES, 50 mM NaCl, pH 5.5

#	Name	Isotope labeling	Concentration
13	HIFABP	[U-13C; U-15N]	0.25 mM
14	5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid	natural abundance	2.5 mM
15	NaCl	natural abundance	50 mM
16	MES	natural abundance	20 mM
17	H2O	natural abundance	90 %
18	D2O	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: -0.13 ppm, Outliers: 4 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: -0.13 ppm, Outliers: 4 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: -0.15 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2014-10-26

Citation

Characterization of two distinct modes of drug binding to human intestinal fatty acid binding protein
Patil, R., Scanlon, M.
ACS Chem. Biol. (2014), 9, 2526-2534, PubMed 25144524 , DOI 10.1021/cb5005178 , Abstract

Related entities 1. HIFABP, : 1 : 6 : 2 : 249 entities Detail

Interaction partners 1. HIFABP, : 3 interactors Detail

More details for 3 interactors identified by 3 citations

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 20 mM MES, 50 mM NaCl, pH 5.5

#	Name	Isotope labeling	Concentration
13	HIFABP	[U-13C; U-15N]	0.25 mM
14	5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid	natural abundance	2.5 mM
15	NaCl	natural abundance	50 mM
16	MES	natural abundance	20 mM
17	H2O	natural abundance	90 %
18	D2O	natural abundance	10 %

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 20 mM MES, 50 mM NaCl, pH 5.5

#	Name	Isotope labeling	Concentration
13	HIFABP	[U-13C; U-15N]	0.25 mM
14	5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid	natural abundance	2.5 mM
15	NaCl	natural abundance	50 mM
16	MES	natural abundance	20 mM
17	H2O	natural abundance	90 %
18	D2O	natural abundance	10 %

3 3D HNCACB