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Found 1 Document (1.321 seconds)

BMRB: 4101

1OXM

1H, 13C, and 15N Resonance Assignments of Fusarium Solani Pisi Cutinase and Preliminary Features of the Structure in Solution

Authors

Prompers, J.J., Groenewegen, A.A., van_Schaik, R.C., Pepermans, H.A.M., Hilbers, C.W.

Assembly

cutinase

Entity

1. cutinase (polymer), 214 monomers, 22215.67 Da Detail

APTSNPAQEL EARQLGRTTR DDLINGNSAS CADVIFIYAR GSTETGNLGT LGPSIASNLE SAFGKDGVWI QGVGGAYRAT LGDNALPRGT SSAAIREMLG LFQQANTKCP DATLIAGGYS QGAALAAASI EDLDSAIRDK IAGTVLFGYT KNLQNRGRIP NYPADRTKVF CNTGDLVCTG SLIVAAPHLA YGPDARGPAP EFLIEKVRAV RGSA

Formula weight

22215.67 Da

Entity Connection

disulfide 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS31:SG	1:CYS109:SG
2	disulfide	sing	1:CYS171:SG	1:CYS178:SG

Source organism

Fusarium solani

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.1 %, Completeness: 95.6 %, Completeness (bb): 97.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	95.6 % (2189 of 2289)	95.6 % (1123 of 1175)	95.3 % (850 of 892)	97.3 % (216 of 222)
Backbone	97.5 % (1231 of 1262)	97.3 % (430 of 442)	97.9 % (604 of 617)	97.0 % (197 of 203)
Sidechain	93.9 % (1142 of 1216)	94.5 % (693 of 733)	92.7 % (430 of 464)	100.0 % (19 of 19)
Aromatic	78.2 % (97 of 124)	96.8 % (60 of 62)	59.0 % (36 of 61)	100.0 % (1 of 1)
Methyl	100.0 % (256 of 256)	100.0 % (128 of 128)	100.0 % (128 of 128)

1. Fusarium solani pisi cutinase

Show sample condition

Sample

Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
1	Fusarium solani pisi cutinase	[U-99% 13C; U-99% 15N]	2.0 mM
2	deuterated sodium acetate		10 mM
3	NaCl		100 mM
4	sodium azide		0.02 %
5	H2O		95 %
6	D2O		5 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹⁵C	TSP	methyl	null	indirect	0.1013291
¹H	TSP	methyl	internal	direct	0.0
¹³N	TSP	methyl	null	indirect	0.2514495

Referencing offset: 0.12 ppm, Outliers: 5 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹⁵C	TSP	methyl	null	indirect	0.1013291
¹H	TSP	methyl	internal	direct	0.0
¹³N	TSP	methyl	null	indirect	0.2514495

Referencing offset: 0.12 ppm, Outliers: 5 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹⁵C	TSP	methyl	null	indirect	0.1013291
¹H	TSP	methyl	internal	direct	0.0
¹³N	TSP	methyl	null	indirect	0.2514495

Referencing offset: -0.1 ppm, Outliers: 3 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹⁵C	TSP	methyl	null	indirect	0.1013291
¹H	TSP	methyl	internal	direct	0.0
¹³N	TSP	methyl	null	indirect	0.2514495

Referencing offset: 0.18 ppm, Outliers: 2 Detail

Release date

1998-07-14

Citation

1H, 13C, and 15N resonance assignments of Fusarium solani pisi cutinase and preliminary features of the structure in solution
Prompers, J.J., Groenewegen, A.A., van_Schaik, R.C., Pepermans, H.A.M., Hilbers, C.W.
Protein Sci. (1997), 6, 2375-2384, PubMed 9385640 , DOI 10.1002/pro.5560061111 , Abstract

Related entities 1. cutinase, : 1 : 41 : 56 entities Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr4101_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:31:CYS:SG	1:109:CYS:SG	oxidized, CA 60.9, CB 43.5 ppm	oxidized, CA 51.5, CB 40.1 ppm	n/a
1:171:CYS:SG	1:178:CYS:SG	oxidized, CA 58.2, CB 46.8 ppm	oxidized, CA 58.8, CB 47.4 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr4101_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	chemical_shift_assignment	Warning	2503		99.1 (chain: 1, length: 214)
1	Chemical shift references	chemical_shift_reference	Warning	3		No information

Assigned chemical shifts

Saveframe: chemical_shift_assignment

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: 1, Chain length: 214, Sequence coverage: 99.1%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
APTSNPAQELEARQLGRTTRDDLINGNSASCADVIFIYARGSTETGNLGTLGPSIASNLESAFGKDGVWIQGVGGAYRATLGDNALPRGTSSAAIREMLG
||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||| |||||||||||||
APTSNPAQELEARQLGRTTRDDLINGNSASCADVIFIYARG.TETGNLGTLGPSIASNLESAFGKDGVWIQGVGGAYRATLGDNAL.RGTSSAAIREMLG

-------110-------120-------130-------140-------150-------160-------170-------180-------190-------200
LFQQANTKCPDATLIAGGYSQGAALAAASIEDLDSAIRDKIAGTVLFGYTKNLQNRGRIPNYPADRTKVFCNTGDLVCTGSLIVAAPHLAYGPDARGPAP
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
LFQQANTKCPDATLIAGGYSQGAALAAASIEDLDSAIRDKIAGTVLFGYTKNLQNRGRIPNYPADRTKVFCNTGDLVCTGSLIVAAPHLAYGPDARGPAP

-------210----
EFLIEKVRAVRGSA
||||||||||||||
EFLIEKVRAVRGSA

Total number of assignments
- ¹³C chemical shifts: 905
- ¹H chemical shifts: 1368
- ¹⁵N chemical shifts: 230

Completeness of assignments

Entity_assemble_ID: 1

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
5	ASN	CG	176.9
8	GLN	CD	180.2
9	GLU	CD	182.9
11	GLU	CD	182.9
13	ARG	CZ	159.6
14	GLN	CD	180.2
17	ARG	CZ	159.7
20	ARG	CZ	160.6
21	ASP	CG	179.9
22	ASP	CG	180.2
25	ASN	CG	176.5
27	ASN	CG	177.1
33	ASP	CG	179.3
36	PHE	CG	139.4
38	TYR	CG	128.9
40	ARG	CZ	159.1
47	ASN	CG	176.5
58	ASN	CG	174.7
60	GLU	CD	181.7
63	PHE	CG	140.4
66	ASP	CG	180.2
69	TRP	CG	111.9
69	TRP	CD2	129.8
69	TRP	CE2	139.1
71	GLN	CD	178.2
77	TYR	CG	129.5
78	ARG	CZ	159.6
83	ASP	CG	178.2
84	ASN	CG	175.9
88	ARG	CZ	160.2
96	ARG	CZ	159.7
97	GLU	CD	183.6
102	PHE	CG	139.1
103	GLN	CD	179.4
104	GLN	CD	178.0
106	ASN	CG	175.4
111	ASP	CG	180.2
119	TYR	CG	129.4
121	GLN	CD	172.8
131	GLU	CD	182.2
132	ASP	CG	179.1
134	ASP	CG	179.5
138	ARG	CZ	159.6
139	ASP	CG	179.1
147	PHE	CG	138.5
149	TYR	CG	128.3
152	ASN	CG	174.5
154	GLN	CD	180.2
155	ASN	CG	176.5
156	ARG	CZ	159.6
158	ARG	CZ	159.5
161	ASN	CG	178.0
162	TYR	CG	128.4
165	ASP	CG	179.5
166	ARG	CZ	159.2
170	PHE	CG	139.9
172	ASN	CG	174.2
175	ASP	CG	180.6
191	TYR	CG	128.3
194	ASP	CG	180.1
196	ARG	CZ	159.5
201	GLU	CD	182.1
202	PHE	CG	138.4
205	GLU	CD	182.2
208	ARG	CZ	159.3
211	ARG	CZ	159.4

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	892	839	94.1
¹H chemical shifts	1175	1110	94.5
¹⁵N chemical shifts	236	230	97.5

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	428	421	98.4
¹H chemical shifts	442	430	97.3
¹⁵N chemical shifts	203	197	97.0

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	464	418	90.1
¹H chemical shifts	733	680	92.8
¹⁵N chemical shifts	33	33	100.0

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	129	129	100.0
¹H chemical shifts	129	129	100.0

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	61	28	45.9
¹H chemical shifts	62	59	95.2
¹⁵N chemical shifts	1	1	100.0

Redox state of CYS
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: 1

Keywords amide-aromatic hydrogen bond, cutinase, heteronuclear 3D NMR, protein, resonance assignment, secondary structure

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Found 1 Document (1.321 seconds)

BMRB: 4101

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. cutinase, : 1 : 41 : 56 entities Detail

Chemical shift validation 3 contents Detail