BMRB Entry 25375

Name: Assignment of PTP1B bound to the inhibitor CPT-157633
Published: 2015-08-04

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR25375

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Assignment of PTP1B bound to the inhibitor CPT-157633 PubMed: 26214522

Deposition date: 2014-12-01 Original release date: 2015-08-04

Authors: Peti, Wolfgang; Connors, Christopher; Page, Rebecca

Citation: Krishnan, Navasona; Krishnan, Keerthi; Connors, Christopher; Choy, Meng; Page, Rebecca; Peti, Wolfgang; Van Aelst, Linda; Shea, Stephen; Tonks, Nicholas. "PTP1B inhibition suggests a therapeutic strategy for Rett syndrome" J. Clin. Invest. 125, 3163-3177 (2015).

Assembly members:
PTP1B, polymer, 308 residues, Formula weight is not available
CPT-157633, non-polymer, 465.209 Da.

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

Experimental source: Production method: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):
PTP1B: GHMASMEMEKEFEQIDKSGS WAAIYQDIRHEASDFPCRVA KLPKNKNRNRYRDVSPFDHS RIKLHQEDNDYINASLIKME EAQRSYILTQGPLPNTCGHF WEMVWEQKSRGVVMLNRVME KGSLKCAQYWPQKEEKEMIF EDTNLKLTLISEDIKSYYTV RQLELENLTTQETREILHFH YTTWPDFGVPESPASFLNFL FKVRESGSLSPEHGPVVVHC SAGIGRSGTFCLADTCLLLM DKRKDPSSVDIKKVLLEMRK FRMGLIQTADQLRFSYLAVI EGAKFIMGDSSVQDQWKELS HEDLEPHN

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	244
15N chemical shifts	212
1H chemical shifts	212

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	PTP1B	1
2	CPT-157633	2

Entities:

Entity 1, PTP1B 308 residues - Formula weight is not available

GHMAS are cloning artefacts

1

GLY

HIS

MET

ALA

SER

MET

GLU

MET

GLU

LYS

2

GLU

PHE

GLU

GLN

ILE

ASP

LYS

SER

GLY

SER

3

TRP

ALA

ILE

TYR

GLN

ASP

ILE

ARG

HIS

4

GLU

ALA

SER

ASP

PHE

PRO

CYS

ARG

VAL

ALA

5

LYS

LEU

PRO

LYS

ASN

LYS

ASN

ARG

ASN

ARG

6

TYR

ARG

ASP

VAL

SER

PRO

PHE

ASP

HIS

SER

7

ARG

ILE

LYS

LEU

HIS

GLN

GLU

ASP

ASN

ASP

8

TYR

ILE

ASN

ALA

SER

LEU

ILE

LYS

MET

GLU

9

GLU

ALA

GLN

ARG

SER

TYR

ILE

LEU

THR

GLN

10

GLY

PRO

LEU

PRO

ASN

THR

CYS

GLY

HIS

PHE

11

TRP

GLU

MET

VAL

TRP

GLU

GLN

LYS

SER

ARG

12

GLY

VAL

MET

LEU

ASN

ARG

VAL

MET

GLU

13

LYS

GLY

SER

LEU

LYS

CYS

ALA

GLN

TYR

TRP

14

PRO

GLN

LYS

GLU

LYS

GLU

MET

ILE

PHE

15

GLU

ASP

THR

ASN

LEU

LYS

LEU

THR

LEU

ILE

16

SER

GLU

ASP

ILE

LYS

SER

TYR

THR

VAL

17

ARG

GLN

LEU

GLU

LEU

GLU

ASN

LEU

THR

18

GLN

GLU

THR

ARG

GLU

ILE

LEU

HIS

PHE

HIS

19

TYR

THR

TRP

PRO

ASP

PHE

GLY

VAL

PRO

20

GLU

SER

PRO

ALA

SER

PHE

LEU

ASN

PHE

LEU

21

PHE

LYS

VAL

ARG

GLU

SER

GLY

SER

LEU

SER

22

PRO

GLU

HIS

GLY

PRO

VAL

HIS

CYS

23

SER

ALA

GLY

ILE

GLY

ARG

SER

GLY

THR

PHE

24

CYS

LEU

ALA

ASP

THR

CYS

LEU

MET

25

ASP

LYS

ARG

LYS

ASP

PRO

SER

VAL

ASP

26

ILE

LYS

VAL

LEU

GLU

MET

ARG

LYS

27

PHE

ARG

MET

GLY

LEU

ILE

GLN

THR

ALA

ASP

28

GLN

LEU

ARG

PHE

SER

TYR

LEU

ALA

VAL

ILE

29

GLU

GLY

ALA

LYS

PHE

ILE

MET

GLY

ASP

SER

30

SER

VAL

GLN

ASP

GLN

TRP

LYS

GLU

LEU

SER

31

HIS

GLU

ASP

LEU

GLU

PRO

HIS

ASN

Entity 2, CPT-157633 - C12H14BrF2N2O6PS - 465.209 Da.

1

CPT-157633

Samples:

sample_1: PTP1B, [U-99% 13C; U-99% 15N; U-95% 2H], 0.2 mM; CPT-157633 0.3 mM; HEPES 50 mM; sodium chloride 150 mM; TCEP 0.5 mM; D2O 10%; H2O 90%

sample_conditions_1: ionic strength: 150 mM; pH: 6.8; pressure: ambient atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N TROSY	sample_1	isotropic	sample_conditions_1
3D TROSY-HNCA	sample_1	isotropic	sample_conditions_1
3D TROSY-HN(CO)CA	sample_1	isotropic	sample_conditions_1

Software:

SPARKY v3.115, Goddard - chemical shift assignment

TOPSPIN v3.1.4, Bruker Biospin - collection, processing

NMR spectrometers:

Bruker Avance 850 MHz

Related Database Links:

BMRB	19223 19224
PDB	1A5Y 1AAX 1BZC 1BZH 1BZJ 1C83 1C84 1C85 1C86 1C87 1C88 1ECV 1EEN 1EEO 1G1F 1G1G 1G1H 1G7F 1G7G 1GFY 1I57 1JF7 1KAK 1KAV 1L8G 1LQF 1NL9 1NNY 1NO6 1NWE 1NWL 1NZ7 1OEM 1OEO 1OES 1OET 1OEU 1OEV 1ONY 1ONZ 1PA1 1PH0 1PTT 1PTU 1PTV 1PTY 1PXH 1PYN 1Q1M 1Q6J 1Q6M 1Q6N 1Q6P 1Q6S 1Q6T 1QXK 1SUG 1T48 1T49 1T4J 1WAX 1XBO 2AZR 2B07 2B4S 2BGD 2BGE 2CM2 2CM3 2CM7 2CM8 2CMA 2CMB 2CMC 2CNE 2CNF 2CNG 2CNH 2CNI 2F6F 2F6T 2F6V 2F6W 2F6Y 2F6Z 2F70 2F71 2FJM 2FJN 2H4G 2H4K 2HB1 2HNP 2HNQ 2NT7 2NTA 2QBP 2QBQ 2QBR 2QBS 2VEU 2VEV 2VEW 2VEX 2VEY 2ZMM 2ZN7 3A5J 3A5K 3CWE 3D9C 3EAX 3EB1 3EU0 3I7Z 3I80 3QKP 3QKQ 3SME 3ZMP 3ZMQ 3ZV2 4BJO 4I8N 4QAP 4QBW 4Y14 4ZRT
DBJ	BAF83327 BAG11007 BAG38152 BAG61697
EMBL	CAH90487 CAN13184
GB	AAA60157 AAA60223 AAH15660 AAH18164 AAP35398
REF	NP_001106906 NP_001125254 NP_001245122 NP_001265547 NP_002818
SP	P18031

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts