BMRB Entry 19727

Name: HIFABP_Ketorolac_complex
Published: 2014-10-27

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PDB ID: 2mji
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19727
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

HIFABP_Ketorolac_complex

Deposition date:

2014-01-09

Original release date:

2014-10-27

Authors:

Patil, Rahul; Laguerre, Aisha; Wielens, Jerome; Headey, Stephen; Williams, Martin; Mohanty, Biswaranjan; Porter, Christopher; Scanlon, Martin

Citation:

Citation: Patil, Rahul; Scanlon, Martin. "Characterization of Two Distinct Modes of Drug Binding to Human Intestinal Fatty Acid Binding Protein" ACS Chem. Biol. ., .-. (2014).
PubMed: 25144524

Assembly members:

Assembly members:
HIFABP, polymer, 131 residues, 15098.187 Da.
2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID, non-polymer, 363.237 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET-45b (+)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
HIFABP: AFDSTWKVDRSENYDKFMEK MGVNIVKRKLAAHDNLKLTI TQEGNKFTVKESSAFRNIEV VFELGVTFNYNLADGTELRG TWSLEGNKLIGKFKRTDNGN ELNTVREIIGDELVQTYVYE GVEAKRIFKKD

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	434
15N chemical shifts	126
1H chemical shifts	830

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	KET	2

Entities:

Entity 1, entity_1 131 residues - 15098.187 Da.

1

ALA

PHE

ASP

SER

THR

TRP

LYS

VAL

ASP

ARG

2

SER

GLU

ASN

TYR

ASP

LYS

PHE

MET

GLU

LYS

3

MET

GLY

VAL

ASN

ILE

VAL

LYS

ARG

LYS

LEU

4

ALA

HIS

ASP

ASN

LEU

LYS

LEU

THR

ILE

5

THR

GLN

GLU

GLY

ASN

LYS

PHE

THR

VAL

LYS

6

GLU

SER

ALA

PHE

ARG

ASN

ILE

GLU

VAL

7

VAL

PHE

GLU

LEU

GLY

VAL

THR

PHE

ASN

TYR

8

ASN

LEU

ALA

ASP

GLY

THR

GLU

LEU

ARG

GLY

9

THR

TRP

SER

LEU

GLU

GLY

ASN

LYS

LEU

ILE

10

GLY

LYS

PHE

LYS

ARG

THR

ASP

ASN

GLY

ASN

11

GLU

LEU

ASN

THR

VAL

ARG

GLU

ILE

GLY

12

ASP

GLU

LEU

VAL

GLN

THR

TYR

VAL

TYR

GLU

13

GLY

VAL

GLU

ALA

LYS

ARG

ILE

PHE

LYS

14

ASP

Entity 2, KET - C12 H16 N2 O9 P - 363.237 Da.

1

KET

Samples:

sample_1: HIFABP, [U-13C; U-15N], 1 mM; 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 10 mM; NaCl 50 mM; MES 20 mM; H2O 90%; D2O 10%

Sample_3: HIFABP, [U-13C; U-15N], 0.5 mM; 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 5 mM; NaCl 50 mM; MES 20 mM; H2O 90%; D2O 10%

Sample_2: HIFABP, [U-13C; U-15N], 0.25 mM; 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 2.5 mM; NaCl 50 mM; MES 20 mM; H2O 90%; D2O 10%

sample_conditions_1: pH: 5.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	Sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC	Sample_2	isotropic	sample_conditions_1
3D HNCACB	Sample_3	isotropic	sample_conditions_1
3D CBCA(CO)NH	Sample_3	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D HNCA	Sample_3	isotropic	sample_conditions_1
3D HNCO	Sample_3	isotropic	sample_conditions_1
3D HNCACB	Sample_3	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v3.2, Bruker Biospin - collection, data analysis, processing

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

SPARKY v3.113, Goddard - chemical shift assignment, peak picking

VNMRJ, Varian - collection

CNS v3, Brunger, Adams, Clore, Gros, Nilges and Read - structure calculation

CARA v4, Keller and Wuthrich - chemical shift assignment, data analysis, peak picking

CYANA v3, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

Bruker Avance 800 MHz
Varian INOVA 600 MHz

BMRB	19921
PDB	1KZW 1KZX 2MJI 2MO5 3AKM 3IFB
GB	AAA52417 AAH69466 AAH69617 AAH69625 AAH69637
REF	NP_000125 XP_001149448 XP_002815138 XP_003830103 XP_004040374
SP	P12104
AlphaFold	P12104