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BMRB: 16524

2KOO

NMR solution structures of hexanoyl-ACP from the Streptomyces coelicolor Fatty Acid Synthase

Authors

Ploskon, E., Arthur, C.J., Crump, M.P.

Assembly

Modified Fatty Acid Synthase Acyl Carrier Protein

Entity

1. ACP (polymer, Thiol state: not present), 81 monomers, 8785.706 Da Detail

AATQEEIVAG LAEIVNEIAG IPVEDVKLDK SFTDDLDVDS LSMVEVVVAA EERFDVKIPD DDVKNLKTVG DATKYILDHQ A

2. S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate (non-polymer), 456.491 Da

Total weight

9242.197 Da

Max. entity weight

8785.706 Da

Entity Connection

covalent 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	covalent	sing	1:SER40:OG	2:SXH1:P24

Source organism

Streptomyces coelicolor

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 89.4 %, Completeness (bb): 82.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	89.4 % (798 of 893)	97.1 % (441 of 454)	77.2 % (275 of 356)	98.8 % (82 of 83)
Backbone	82.6 % (398 of 482)	95.7 % (156 of 163)	68.3 % (164 of 240)	98.7 % (78 of 79)
Sidechain	97.8 % (478 of 489)	97.9 % (285 of 291)	97.4 % (189 of 194)	100.0 % (4 of 4)
Aromatic	93.8 % (30 of 32)	93.8 % (15 of 16)	93.8 % (15 of 16)
Methyl	95.9 % (117 of 122)	96.7 % (59 of 61)	95.1 % (58 of 61)

1. ACP

AATQEEIVAG LAEIVNEIAG IPVEDVKLDK SFTDDLDVDS LSMVEVVVAA EERFDVKIPD DDVKNLKTVG DATKYILDHQ A

Show sample condition

Sample

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

#	Name	Isotope labeling	Concentration
1	entity	natural abundance	1 mM
2	potassium phosphate	natural abundance	50 mM
3	sodium azide	natural abundance	0.5 mM
4	H2O	natural abundance	95 %
5	D2O	natural abundance	5 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.78 ppm	internal	indirect	0.2514495
¹H	water	protons	4.78 ppm	internal	direct	1.0
¹⁵N	water	protons	4.78 ppm	internal	indirect	0.1013291

Referencing offset: -0.12 ppm, Outliers: 3 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.78 ppm	internal	indirect	0.2514495
¹H	water	protons	4.78 ppm	internal	direct	1.0
¹⁵N	water	protons	4.78 ppm	internal	indirect	0.1013291

Referencing offset: -0.12 ppm, Outliers: 3 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.78 ppm	internal	indirect	0.2514495
¹H	water	protons	4.78 ppm	internal	direct	1.0
¹⁵N	water	protons	4.78 ppm	internal	indirect	0.1013291

Referencing offset: -0.07 ppm, Outliers: 3 Detail

Protein Blocks Logo

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

Release date

2010-02-28

Citation 1

Recognition of intermediate functionality by acyl carrier protein over a complete cycle of fatty acid biosynthesis
Ploskon, E., Arthur, C.J., Kanari, A., Wattana-amorn, P., Williams, C., Crosby, J., Simpson, T.J., Willis, C.L., Crump, M.P.
Chem. Biol. (2010), 17, 776-785, PubMed 20659690 , DOI 10.1016/j.chembiol.2010.05.024 , Abstract

Show more 1 citaion

Citation 2

Solution structure of an acyl carrier protein domain from a fungal type I polyketide synthase
Wattana-amorn, P., Williams, C., Posko, E., Cox, R.J., Simpson, T.J., Crosby, J., Crump, M.P.
Biochemistry (2010), 49, 2186-2193, PubMed 20136099 , DOI 10.1021/bi902176v , Abstract

Hide non-primary 1 citaion

Entries sharing articles BMRB: 5, Swiss-Prot: 1 entries Detail

  BMRB: 16525 released on 2010-09-02
    Title NMR solution structures of 3-oxooctanyl-ACP from Streptomyces coelicolor Fatty Acid Synthase
  BMRB: 16526 released on 2010-09-02
    Title NMR solution structures of 3-hydroxyoctanoyl-ACP from Streptomyces coelicolor Fatty Acid Synthase
  BMRB: 16527 released on 2010-02-28
    Title NMR solution structures of 2-octenoyl-ACP from Streptomyces coelicolor Fatty Acid Synthase
  BMRB: 16528 released on 2010-02-28
    Title NMR solution structures of octanoyl-ACP from Streptomyces coelicolor Fatty Acid Synthase
  BMRB: 16624 released on 2010-02-08
    Title Solution Structure of an Acyl Carrier Protein Domain from Fungal Type I Polyketide Synthase
  Swiss-Prot: Q12053 released on 1997-11-01
    Title PKSL1_ASPPA Entity Noranthrone synthase

Related entities 1. ACP, : 1 : 5 : 197 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_16524_2koo.nef
Input source #2: Coordindates	2koo.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)
1:40:SER:OG	2:1:SXH:P24	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1	SXH	S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate	Assigned chemical shifts

Sequence alignments

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

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

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	81	0	0	100.0

Content subtype: combined_16524_2koo.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	835		100.0 (chain: A, length: 81), 100.0 (chain: B, length: 1)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	8001 (1)	noe	100.0 (chain: A, length: 81)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 81, Sequence coverage: 100.0%
  - Entity_assembly_ID: B, Chain length: 1, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 484
  - ¹³C chemical shifts: 269
  - ¹⁵N chemical shifts: 82
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: B
- Peptide bond of PRO
- Tautomeric state of HIS
- 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	454	447	98.5
¹³C chemical shifts	356	269	75.6
¹⁵N chemical shifts	84	82	97.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	163	162	99.4
¹³C chemical shifts	162	81	50.0
¹⁵N chemical shifts	79	78	98.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	291	285	97.9
¹³C chemical shifts	194	188	96.9
¹⁵N chemical shifts	5	4	80.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	62	60	96.8
¹³C chemical shifts	62	59	95.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	16	15	93.8
¹³C chemical shifts	16	15	93.8

Comp_index_ID	Comp_ID
1	SXH

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: 81, Sequence coverage: 100.0%
- Total number of restraints: 7975
- Weight of restraints: 1.0 (7975)
- Potential type of restraints: square-well-parabolic (7975)
- 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

Keywords acyl carrier protein, fatty acid synthase, intermediate binding

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Found 1 Document (0.973 seconds)

BMRB: 16524

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Entries sharing articles BMRB: 5, Swiss-Prot: 1 entries Detail

Related entities 1. ACP, : 1 : 5 : 197 entities Detail

Experiments performed 9 experiments Detail

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NMR combined restraints 3 contents Detail