BMRB Entry 17151

Name: Solution structure of peptidyl-prolyl cis-trans isomerase from Burkholderia pseudomallei complexed with 1-{[(4-methylphenyl)thio]acetyl}piperidine. Seattle Structure Genomics Center for Infectious Disease (SSGCID)
Published: 2010-11-01

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PDB ID: 2l2s
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR17151
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution structure of peptidyl-prolyl cis-trans isomerase from Burkholderia pseudomallei complexed with 1-{[(4-methylphenyl)thio]acetyl}piperidine. Seattle Structure Genomics Center for Infectious Disease (SSGCID)

Deposition date:

2010-08-27

Original release date:

2010-11-01

Authors:

Zheng, Suxin; Barnwal, Ravi Pratap; Leeper, Thomas; Varani, Gabriele

Citation:

Citation: Zheng, Suxin; Barnwal, Ravi Pratap; Leeper, Thomas; Varani, Gabriele. "Null" To be Published ., .-..

Assembly members:

Assembly members:
FKBP, polymer, 117 residues, 13472.467 Da.
1-{[(4-methylphenyl)thio]acetyl}piperidine, non-polymer, 331.279 Da.

Natural source:

Natural source: Common Name: Burkholderia pseudomallei Taxonomy ID: 28450 Superkingdom: Bacteria Kingdom: not available Genus/species: Burkholderia pseudomallei

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
FKBP: GPGSMTVVTTESGLKYEDLT EGSGAEARAGQTVSVHYTGW LTDGQKFDSSKDRNDPFAFV LGGGMVIKGWDEGVQGMKVG GVRRLTIPPQLGYGARGAGG VIPPNATLVFEVELLDV

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	363
15N chemical shifts	116
1H chemical shifts	771

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	FKBP	1
2	1-{[(4-methylphenyl)thio]acetyl}piperidine	2

Entities:

Entity 1, FKBP 117 residues - 13472.467 Da.

1

GLY

PRO

GLY

SER

MET

THR

VAL

THR

2

GLU

SER

GLY

LEU

LYS

TYR

GLU

ASP

LEU

THR

3

GLU

GLY

SER

GLY

ALA

GLU

ALA

ARG

ALA

GLY

4

GLN

THR

VAL

SER

VAL

HIS

TYR

THR

GLY

TRP

5

LEU

THR

ASP

GLY

GLN

LYS

PHE

ASP

SER

6

LYS

ASP

ARG

ASN

ASP

PRO

PHE

ALA

PHE

VAL

7

LEU

GLY

MET

VAL

ILE

LYS

GLY

TRP

8

ASP

GLU

GLY

VAL

GLN

GLY

MET

LYS

VAL

GLY

9

GLY

VAL

ARG

LEU

THR

ILE

PRO

GLN

10

LEU

GLY

TYR

GLY

ALA

ARG

GLY

ALA

GLY

11

VAL

ILE

PRO

ASN

ALA

THR

LEU

VAL

PHE

12

GLU

VAL

GLU

LEU

ASP

VAL

Entity 2, 1-{[(4-methylphenyl)thio]acetyl}piperidine - C14H19SNO - 331.279 Da.

1

F191

Name	Sample	Sample state	Sample conditions
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-15N TOCSY	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_2	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_2	isotropic	sample_conditions_1

BMRB	16406 16491
PDB	2KE0 2KO7 2L2S 2Y78 3UF8 3UQA 3UQB 3VAW 4DZ2 4DZ3 4FN2 4G50 4GGQ 4GIV
EMBL	CAH39299 CDU31864 CFB51428 CFD89802 CFD92609
GB	ABA51599 ABC34056 ABN85861 ABN94560 AFI70186
REF	WP_004525093 WP_004537279 WP_009895623 WP_010110204 WP_010120234

BMRB Entry 17151

Additional metadata:

Assembly:

Entities:

Samples:

Experiments:

Software:

NMR spectrometers:

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