BMRBj - BMREntryMaster

Found 1 Document (0.573 seconds)

BMRB: 25446

2MY5

solution Structure of KstB-PCP in kosinostatin biosynthesis

Authors

Zhao, B.

Assembly

KstB-PCP (holo)

Entity

1. KstB-PCP (polymer, Thiol state: all free), 89 monomers, 9657.823 Da Detail

MQHASVIAQF VVEEFLPDVA PADVDVDLDL VDNGVIDSLG LLKVIAWLED RFGIAADDVE LSPEHFRSIR SIDAFVVGAT TPPVEAKLQ

2. KstB-PCP (holo), entity PNS (non-polymer), 358.348 Da

Total weight

10016.171 Da

Max. entity weight

9657.823 Da

Entity Connection

covalent 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	covalent	sing	1:SER38:OG	2:PNS1:P24

Source organism

Micromonospora sp. TP-A0468

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 100.0 %, Completeness: 79.6 %, Completeness (bb): 81.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	79.6 % (794 of 998)	89.7 % (454 of 506)	62.5 % (252 of 403)	98.9 % (88 of 89)
Backbone	81.1 % (425 of 524)	96.0 % (170 of 177)	65.0 % (171 of 263)	100.0 % (84 of 84)
Sidechain	79.4 % (444 of 559)	86.3 % (284 of 329)	69.3 % (156 of 225)	80.0 % (4 of 5)
Aromatic	30.0 % (21 of 70)	57.1 % (20 of 35)	0.0 % (0 of 34)	100.0 % (1 of 1)
Methyl	87.5 % (119 of 136)	95.6 % (65 of 68)	79.4 % (54 of 68)

1. KstB-PCP

MQHASVIAQF VVEEFLPDVA PADVDVDLDL VDNGVIDSLG LLKVIAWLED RFGIAADDVE LSPEHFRSIR SIDAFVVGAT TPPVEAKLQ

Show sample condition

Sample

Solvent system 90% H2O, 10% D2O, pH 7.0, Details 80mM phosphate, 50mM Sodium chloride

#	Name	Isotope labeling	Concentration
1	KstB-PCP	[U-99% 13C; U-99% 15N]	2 mM
2	phosphate	natural abundance	80 mM
3	Sodium chloride	natural abundance	50 mM

Chem. Shift Complete2

Sequence coverage: 16.9 %, Completeness: 45.0 %, Completeness (bb): 47.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	45.0 % (899 of 1996)	49.8 % (504 of 1012)	36.4 % (293 of 806)	57.3 % (102 of 178)
Backbone	47.2 % (495 of 1048)	55.1 % (195 of 354)	38.6 % (203 of 526)	57.7 % (97 of 168)
Sidechain	43.6 % (488 of 1118)	47.0 % (309 of 658)	38.7 % (174 of 450)	50.0 % (5 of 10)
Aromatic	15.0 % (21 of 140)	28.6 % (20 of 70)	0.0 % (0 of 68)	50.0 % (1 of 2)
Methyl	48.5 % (132 of 272)	52.2 % (71 of 136)	44.9 % (61 of 136)

1. KstB-PCP

MQHASVIAQF VVEEFLPDVA PADVDVDLDL VDNGVIDSLG LLKVIAWLED RFGIAADDVE LSPEHFRSIR SIDAFVVGAT TPPVEAKLQ

Show sample condition

Sample

Solvent system 90% H2O, 10% D2O, pH 7.0, Details 80mM phosphate, 50mM Sodium chloride

#	Name	Isotope labeling	Concentration
1	KstB-PCP	[U-99% 13C; U-99% 15N]	2 mM
2	phosphate	natural abundance	80 mM
3	Sodium chloride	natural abundance	50 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 2MY5, Strand ID: A Detail

Release date

2016-01-18

Citation

1H and 15N Assigned Chemical Shifts for KstB-PCP
Zhao, B.
Not known

Related entities 1. KstB-PCP, : 11 entities Detail

Experiments performed 1 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_25446_2my5.nef
Input source #2: Coordindates	2my5.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	True (see coodinates for details)
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)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:38:SER:OG	2:1:PN7:P	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1	PN7	N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide	None

Sequence alignments

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

--------10--------20--------30--------40--------50--------60--------70--------80---------
MQHASVIAQFVVEEFLPDVAPADVDVDLDLVDNGVIDSLGLLKVIAWLEDRFGIAADDVELSPEHFRSIRSIDAFVVGATTPPVEAKLQ
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MQHASVIAQFVVEEFLPDVAPADVDVDLDLVDNGVIDSLGLLKVIAWLEDRFGIAADDVELSPEHFRSIRSIDAFVVGATTPPVEAKLQ

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	89	0	0	100.0

Content subtype: combined_25446_2my5.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	1		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	786		100.0 (chain: A, length: 89)
2	Assigned chemical shifts	assigned_chem_shift_list_2	Warning	12		4.5 (chain: A, length: 89)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	2118 (1)	noe	96.6 (chain: A, length: 89)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 89, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 464
  - ¹³C chemical shifts: 233
  - ¹⁵N chemical shifts: 89
- Completeness of assignments
  - Entity_assemble_ID: A
- 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
Saveframe: assigned_chem_shift_list_2
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 89, Sequence coverage: 4.5%
- Total number of assignments
  - ¹H chemical shifts: 10
  - ¹⁵N chemical shifts: 1
  - ¹³C chemical shifts: 1
- Completeness of assignments
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
51	ARG	HH11	6.991

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	506	462	91.3
¹³C chemical shifts	403	233	57.8
¹⁵N chemical shifts	92	89	96.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	177	173	97.7
¹³C chemical shifts	178	82	46.1
¹⁵N chemical shifts	84	84	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	329	289	87.8
¹³C chemical shifts	225	151	67.1
¹⁵N chemical shifts	8	5	62.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	69	66	95.7
¹³C chemical shifts	69	52	75.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	35	20	57.1
¹³C chemical shifts	34	0	0.0
¹⁵N chemical shifts	1	1	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 89, Sequence coverage: 96.6%
- Total number of restraints: 2114
- Weight of restraints: 1.0 (2114)
- Potential type of restraints: square-well-parabolic (2114)
- Range of distance target values: 2.35, 5.05 (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 Ppant binnding domain

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (0.573 seconds)

BMRB: 25446

Sample

Sample

Related entities 1. KstB-PCP, : 11 entities Detail

Experiments performed 1 experiments Detail

Instrument

Sample

NMR combined restraints 4 contents Detail