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Found 1 Document (0.722 seconds)

BMRB: 16491

2KO7

Solution structure of peptidyl-prolyl cis-trans isomerase from Burkholderia pseudomallei complexed with Cycloheximide-N-ethylethanoate. Seattle Structure Genomics Center for Infectious Disease (SSGCID)

Authors

Zheng, S., Leeper, T., Varani, G.

Assembly

peptidyl-prolyl cis-trans isomerase/Cycloheximide-N-ethylethanoate complex

Entity

1. peptidyl-prolyl cis-trans isomerase/Cycloheximide-N-ethylethanoate complex, entity 1 (polymer, Thiol state: all free), 117 monomers, 12228.61 Da Detail

GPGSMTVVTT ESGLKYEDLT EGSGAEARAG QTVSVHYTGW LTDGQKFDSS KDRNDPFAFV LGGGMVIKGW DEGVQGMKVG GVRRLTIPPQ LGYGARGAGG VIPPNATLVF EVELLDV

2. JZF (non-polymer), 367.437 Da

Total weight

12596.047 Da

Max. entity weight

12228.61 Da

Source organism

Burkholderia pseudomallei

Exptl. method

solution NMR

Refine. method

distance geometry

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.1 %, Completeness: 86.0 %, Completeness (bb): 84.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	86.0 % (1091 of 1269)	96.9 % (631 of 651)	68.7 % (343 of 499)	98.3 % (117 of 119)
Backbone	84.6 % (584 of 690)	99.6 % (248 of 249)	68.5 % (226 of 330)	99.1 % (110 of 111)
Sidechain	89.0 % (601 of 675)	95.3 % (383 of 402)	79.6 % (211 of 265)	87.5 % (7 of 8)
Aromatic	48.9 % (45 of 92)	95.7 % (44 of 46)	0.0 % (0 of 44)	50.0 % (1 of 2)
Methyl	98.5 % (130 of 132)	100.0 % (66 of 66)	97.0 % (64 of 66)

1. entity 1

GPGSMTVVTT ESGLKYEDLT EGSGAEARAG QTVSVHYTGW LTDGQKFDSS KDRNDPFAFV LGGGMVIKGW DEGVQGMKVG GVRRLTIPPQ LGYGARGAGG VIPPNATLVF EVELLDV

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]		0.6~1.2 mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
2	entity_1	[U-100% 15N]		0.6~1.2 mM

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
3	entity_1	[U-100% 13C; U-100% 15N]		0.6~1.2 mM

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
4	entity_1	[U-100% 15N]		0.6~1.2 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
¹H	DSS	protons	4.71 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

Referencing offset: -0.11 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
¹H	DSS	protons	4.71 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

Referencing offset: -0.11 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
¹H	DSS	protons	4.71 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

Referencing offset: -0.07 ppm, Outliers: 4 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2KO7, Strand ID: A Detail

Release date

2009-09-28

Related entities 1. peptidyl-prolyl cis-trans isomerase/Cycloheximide-N-ethylethanoate complex, entity 1, : 1 : 2 : 14 : 291 entities Detail

Experiments performed 9 experiments Detail

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_16491_2ko7.nef
Input source #2: Coordindates	2ko7.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	JZF	ethyl (4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}-2,6-dioxopiperidin-1-yl)acetate	Assigned chemical shifts

Sequence alignments

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

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

-------110-------
VIPPNATLVFEVELLDV
|||||||||||||||||
VIPPNATLVFEVELLDV

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	117	0	0	100.0

Content subtype: combined_16491_2ko7.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1091		98.3 (chain: A, length: 117), 100.0 (chain: B, length: 1)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	2490 (1)	noe	96.6 (chain: A, length: 117)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 117, Sequence coverage: 98.3%
  - Entity_assembly_ID: B, Chain length: 1, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 650
  - ¹⁵N chemical shifts: 116
  - ¹³C chemical shifts: 325
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: B
- Peptide bond of PRO
- 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	651	628	96.5
¹⁵N chemical shifts	124	116	93.5
¹³C chemical shifts	499	325	65.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	249	245	98.4
¹⁵N chemical shifts	111	109	98.2
¹³C chemical shifts	234	114	48.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	402	383	95.3
¹⁵N chemical shifts	13	7	53.8
¹³C chemical shifts	265	211	79.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	69	66	95.7
¹³C chemical shifts	69	64	92.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	46	44	95.7
¹⁵N chemical shifts	2	1	50.0
¹³C chemical shifts	44	0	0.0

Comp_index_ID	Comp_ID
1	JZF

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 117, Sequence coverage: 96.6%
- Total number of restraints: 2490
- Weight of restraints: 1.0 (2490)
- Potential type of restraints: upper-bound-parabolic (2490)
- Range of distance target values: 2.51, 5.5 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
    None
- Distance restraints on contact map

Keywords Cycloheximide-N-ethylethanoate, FKBP, NMR, cis-trans isomerase, complex

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Found 1 Document (0.722 seconds)

BMRB: 16491

Sample #1

Sample #2

Sample #3

Sample #4

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. peptidyl-prolyl cis-trans isomerase/Cycloheximide-N-ethylethanoate complex, entity 1, : 1 : 2 : 14 : 291 entities Detail

Experiments performed 9 experiments Detail

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NMR combined restraints 3 contents Detail