BMRBj - BMREntryMaster

Found 1 Document (0.705 seconds)

BMRB: 16196

2KG6

Solution Structure of the acetyl Actinorhodin Acyl Carrier Protein from Streptomyces coelicolor

Authors

Crump, M.P., Evans, S.E., Eliza, P., Christopher, W.

Assembly

acetyl Actinorhodin Acyl Carrier

Entity

1. acetyl Actinorhodin Acyl Carrier (polymer, Thiol state: not present), 86 monomers, 9232.119 Da Detail

MATLLTTDDL RRALVESAGE TDGTDLSGDF LDLRFEDIGY DSLALMETAA RLESRYGVSI PDDVAGRVDT PRELLDLING ALAEAA

2. THIOACETIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER (non-polymer), 400.385 Da

Total weight

9632.504 Da

Max. entity weight

9232.119 Da

Source organism

Streptomyces coelicolor A3(2)

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.8 %, Completeness: 96.8 %, Completeness (bb): 97.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	96.8 % (882 of 911)	96.1 % (444 of 462)	97.3 % (354 of 364)	98.8 % (84 of 85)
Backbone	97.3 % (498 of 512)	96.6 % (171 of 177)	97.2 % (244 of 251)	98.8 % (83 of 84)
Sidechain	96.7 % (462 of 478)	95.8 % (273 of 285)	97.9 % (188 of 192)	100.0 % (1 of 1)
Aromatic	100.0 % (36 of 36)	100.0 % (18 of 18)	100.0 % (18 of 18)
Methyl	100.0 % (120 of 120)	100.0 % (60 of 60)	100.0 % (60 of 60)

1. acetyl Actinorhodin Acyl Carrier

MATLLTTDDL RRALVESAGE TDGTDLSGDF LDLRFEDIGY DSLALMETAA RLESRYGVSI PDDVAGRVDT PRELLDLING ALAEAA

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Acyl Carrier Protein	[U-98% 13C; U-98% 15N]		1-2 (±0.2) mM
2	Phosphate	natural abundance		20 (±2.0) mM
3	H2O	natural abundance		95 %
4	D2O	natural abundance		5 %

LACS Plot; CA

Referencing offset: -0.28 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.28 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.12 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: -0.04 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2KG6, Strand ID: A Detail

Release date

2009-04-16

Citation

Probing the Interactions of early polyketide intermediates with the Actinorhodin ACP from S. coelicolor A3(2)
Evans, S.E., Williams, C., Arthur, C.J., Ploskon, E., Wattana-Amorn, P., Cox, R.J., Crosby, J., Willis, C.L., Simpson, T.J., Crump, M.P.
J. Mol. Biol. (2009), 389, 511-528, PubMed 19361520 , DOI 10.1016/j.jmb.2009.03.072 , Abstract

Related entities 1. acetyl Actinorhodin Acyl Carrier, : 1 : 10 : 3 : 64 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Acyl Carrier Protein	[U-98% 13C; U-98% 15N]		1-2 (±0.2) mM
2	Phosphate	natural abundance		20 (±2.0) mM
3	H2O	natural abundance		95 %
4	D2O	natural abundance		5 %

2 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Acyl Carrier Protein	[U-98% 13C; U-98% 15N]		1-2 (±0.2) mM
2	Phosphate	natural abundance		20 (±2.0) mM
3	H2O	natural abundance		95 %
4	D2O	natural abundance		5 %

3 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Acyl Carrier Protein	[U-98% 13C; U-98% 15N]		1-2 (±0.2) mM
2	Phosphate	natural abundance		20 (±2.0) mM
3	H2O	natural abundance		95 %
4	D2O	natural abundance		5 %

4 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Acyl Carrier Protein	[U-98% 13C; U-98% 15N]		1-2 (±0.2) mM
2	Phosphate	natural abundance		20 (±2.0) mM
3	H2O	natural abundance		95 %
4	D2O	natural abundance		5 %

5 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Acyl Carrier Protein	[U-98% 13C; U-98% 15N]		1-2 (±0.2) mM
2	Phosphate	natural abundance		20 (±2.0) mM
3	H2O	natural abundance		95 %
4	D2O	natural abundance		5 %

6 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Acyl Carrier Protein	[U-98% 13C; U-98% 15N]		1-2 (±0.2) mM
2	Phosphate	natural abundance		20 (±2.0) mM
3	H2O	natural abundance		95 %
4	D2O	natural abundance		5 %

7 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Acyl Carrier Protein	[U-98% 13C; U-98% 15N]		1-2 (±0.2) mM
2	Phosphate	natural abundance		20 (±2.0) mM
3	H2O	natural abundance		95 %
4	D2O	natural abundance		5 %

8 3D HNHA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Acyl Carrier Protein	[U-98% 13C; U-98% 15N]		1-2 (±0.2) mM
2	Phosphate	natural abundance		20 (±2.0) mM
3	H2O	natural abundance		95 %
4	D2O	natural abundance		5 %

9 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Acyl Carrier Protein	[U-98% 13C; U-98% 15N]		1-2 (±0.2) mM
2	Phosphate	natural abundance		20 (±2.0) mM
3	H2O	natural abundance		95 %
4	D2O	natural abundance		5 %

10 3D 1H-13C NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Acyl Carrier Protein	[U-98% 13C; U-98% 15N]		1-2 (±0.2) mM
2	Phosphate	natural abundance		20 (±2.0) mM
3	H2O	natural abundance		95 %
4	D2O	natural abundance		5 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16196_2kg6.nef
Input source #2: Coordindates	2kg6.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)
1:42:SER:OG	2:1:SXA:P24	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1	SXA	THIOACETIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER	Assigned chemical shifts

Sequence alignments

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

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

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	86	0	0	100.0

Content subtype: combined_16196_2kg6.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	926		98.8 (chain: A, length: 86), 100.0 (chain: B, length: 1)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	3720 (1)	noe	98.8 (chain: A, length: 86)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	114 (114)	.	80.2 (chain: A, length: 86)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 86, Sequence coverage: 98.8%
  - Entity_assembly_ID: B, Chain length: 1, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 479
  - ¹³C chemical shifts: 355
  - ¹⁵N chemical shifts: 92
- 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

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 86, Sequence coverage: 98.8%
- Total number of restraints: 3719
- Weight of restraints: 1.0 (3719)
- Potential type of restraints: square-well-parabolic (3719)
- Range of distance target values: 1.7, 4.0 (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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 86, Sequence coverage: 80.2%
- Total number of restraints: 114
- Total number of restraints per polymer type: 114
- Weight of restraints: 1.0 (114)
- Potential type of restraints: square-well-parabolic (114)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Acetyl, Actinorhodin, Acylated, Acyl Carrier Protein, Polyketide