BMRBj - BMREntryMaster

Found 1 Document (1.731 seconds)

BMRB: 34308

8C0Q

Active-site conformational dynamics of carbonic anhydrase II under native conditions: An NMR perspective

Authors

Singh, H., Linser, R.

Assembly

Carbonic anhydrase 2 (E.C.4.2.1.1)

Entity

1. Carbonic anhydrase 2 (E.C.4.2.1.1), entity 1 (polymer), 260 monomers, 29245.65 Da Detail

MSHHWGYGKH NGPEHWHKDF PIAKGERQSP VDIDTHTAKY DPSLKPLSVS YDQATSLRIL NNGHAFNVEF DDSQDKAVLK GGPLDGTYRL IQFHFHWGSL DGQGSEHTVD KKKYAAELHL VHWNTKYGDF GKAVQQPDGL AVLGIFLKVG SAKPGLQKVV DVLDSIKTKG KSADFTNFDP RGLLPESLDY WTYPGSLTTP PLLECVTWIV LKEPISVSSE QVLKFRKLNF NGEGEPEELM VDNWRPAQPL KNRQIKASFK

2. Carbonic anhydrase 2 (E.C.4.2.1.1), entity ZN (non-polymer), 65.409 Da
3. Carbonic anhydrase 2 (E.C.4.2.1.1), entity HOH (water), 18.015 Da

Total weight

29311.059 Da

Max. entity weight

29245.65 Da

Entity Connection

na 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	na	sing	1:HIS94:NE2	2:ZN1:ZN
2	na	sing	1:HIS96:NE2	2:ZN1:ZN
3	na	sing	1:HIS119:ND1	2:ZN1:ZN
4	na	sing	3:HOH1:O	2:ZN1:ZN

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 98.5 %, Completeness: 75.5 %, Completeness (bb): 95.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	75.5 % (2334 of 3090)	66.5 % (1072 of 1611)	83.6 % (1010 of 1208)	93.0 % (252 of 271)
Backbone	95.2 % (1452 of 1526)	93.1 % (489 of 525)	95.8 % (726 of 758)	97.5 % (237 of 243)
Sidechain	61.6 % (1110 of 1802)	53.7 % (583 of 1086)	74.4 % (512 of 688)	53.6 % (15 of 28)
Aromatic	11.7 % (37 of 316)	15.8 % (25 of 158)	7.9 % (12 of 151)	0.0 % (0 of 7)
Methyl	56.2 % (145 of 258)	19.4 % (25 of 129)	93.0 % (120 of 129)

1. entity 1

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.5 mM [U-13C; U-15N] hCAII, 0.5 mM [U-13C; U-15N]2H hCAII, 0.6 mM [U-100% 15N] hCAII, 0.6 mM [U-100% 13C] hCAII, 1 mM hCAII, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	hCAII 13C 15N	[U-13C; U-15N]	0.5 mM
2	hCAII 13C 15N 2H	[U-13C; U-15N]2H	0.5 mM
3	hCAII 15N	[U-100% 15N]	0.6 mM
4	hCAII 13C	[U-100% 13C]	0.6 mM
5	hCAII	natural abundance	1 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.5 mM [U-100% 13C; U-100% 15N] hCAII, 0.5 mM [U-99% 13C; U-99% 15N] hCAII, 0.5 mM [U-99% 15N] hCAII, 0.6 mM [U-13C; U-15N; U-2H] hCAII, 0.6 mM [U-10% 13C] hCAII, 100% D2O

#	Name	Isotope labeling	Concentration
6	hCAII 13C 15N	[U-100% 13C; U-100% 15N]	0.5 mM
7	hCAII 13C 15N 2H	[U-13C; U-15N; U-2H]	0.6 mM
8	hCAII 15N	[U-99% 15N]	0.5 mM
9	hCAII 99% 13C 15N	[U-99% 13C; U-99% 15N]	0.5 mM
10	hCAII 10% 13C	[U-10% 13C]	0.6 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	DSS	protons	0.1 ppm	internal	direct	1.0
¹⁵N	liquid anhydrous ammonia	nitrogen	0.01 ppm	external	indirect	1.0

Referencing offset: -0.06 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	DSS	protons	0.1 ppm	internal	direct	1.0
¹⁵N	liquid anhydrous ammonia	nitrogen	0.01 ppm	external	indirect	1.0

Referencing offset: -0.06 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	DSS	protons	0.1 ppm	internal	direct	1.0
¹⁵N	liquid anhydrous ammonia	nitrogen	0.01 ppm	external	indirect	1.0

Referencing offset: -0.15 ppm, Outliers: 4 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	DSS	protons	0.1 ppm	internal	direct	1.0
¹⁵N	liquid anhydrous ammonia	nitrogen	0.01 ppm	external	indirect	1.0

Referencing offset: 0.32 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 6HD2, Strand ID: A Detail

Release date

2019-04-29

Citation

Fast Microsecond Dynamics of the Protein-Water Network in the Active Site of Human Carbonic Anhydrase II Studied by Solid-State NMR Spectroscopy
Singh, H., Vasa, S.K., Jangra, H., Rovo, P., Paslack, C., Das, C.K., Zipse, H., Schafer, L.V., Linser, R.
J. Am. Chem. Soc. (2019), 141, 19276-19288, PubMed 31647225 , DOI 10.1021/jacs.9b05311 , Abstract

Related entities 1. Carbonic anhydrase 2 (E.C.4.2.1.1), entity 1, : 1 : 101 : 196 entities Detail

Interaction partners 1. Carbonic anhydrase 2 (E.C.4.2.1.1), entity 1, : 6 interactors Detail

More details for 6 interactors identified by 5 citations

Experiments performed 5 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.5 mM [U-13C; U-15N] hCAII, 0.5 mM [U-13C; U-15N]2H hCAII, 0.6 mM [U-100% 15N] hCAII, 0.6 mM [U-100% 13C] hCAII, 1 mM hCAII, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	hCAII 13C 15N	[U-13C; U-15N]	0.5 mM
2	hCAII 13C 15N 2H	[U-13C; U-15N]2H	0.5 mM
3	hCAII 15N	[U-100% 15N]	0.6 mM
4	hCAII 13C	[U-100% 13C]	0.6 mM
5	hCAII	natural abundance	1 mM

2 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	hCAII 13C 15N	[U-13C; U-15N]	0.5 mM
2	hCAII 13C 15N 2H	[U-13C; U-15N]2H	0.5 mM
3	hCAII 15N	[U-100% 15N]	0.6 mM
4	hCAII 13C	[U-100% 13C]	0.6 mM
5	hCAII	natural abundance	1 mM

3 3D 1H-13C NOESY aliphatic

Instrument

Bruker AvanceIII - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.5 mM [U-100% 13C; U-100% 15N] hCAII, 0.5 mM [U-99% 13C; U-99% 15N] hCAII, 0.5 mM [U-99% 15N] hCAII, 0.6 mM [U-13C; U-15N; U-2H] hCAII, 0.6 mM [U-10% 13C] hCAII, 100% D2O

#	Name	Isotope labeling	Concentration
6	hCAII 13C 15N	[U-100% 13C; U-100% 15N]	0.5 mM
7	hCAII 13C 15N 2H	[U-13C; U-15N; U-2H]	0.6 mM
8	hCAII 15N	[U-99% 15N]	0.5 mM
9	hCAII 99% 13C 15N	[U-99% 13C; U-99% 15N]	0.5 mM
10	hCAII 10% 13C	[U-10% 13C]	0.6 mM

4 3D 1H-13C NOESY aromatic

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
6	hCAII 13C 15N	[U-100% 13C; U-100% 15N]	0.5 mM
7	hCAII 13C 15N 2H	[U-13C; U-15N; U-2H]	0.6 mM
8	hCAII 15N	[U-99% 15N]	0.5 mM
9	hCAII 99% 13C 15N	[U-99% 13C; U-99% 15N]	0.5 mM
10	hCAII 10% 13C	[U-10% 13C]	0.6 mM

5 3D HNCA

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
6	hCAII 13C 15N	[U-100% 13C; U-100% 15N]	0.5 mM
7	hCAII 13C 15N 2H	[U-13C; U-15N; U-2H]	0.6 mM
8	hCAII 15N	[U-99% 15N]	0.5 mM
9	hCAII 99% 13C 15N	[U-99% 13C; U-99% 15N]	0.5 mM
10	hCAII 10% 13C	[U-10% 13C]	0.6 mM

Chemical shift validation 5 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34308_3.str
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)
1:94:HIS:NE2	2:1:ZN:ZN	unknown	unknown	n/a
1:96:HIS:NE2	2:1:ZN:ZN	unknown	unknown	n/a
1:119:HIS:ND1	2:1:ZN:ZN	unknown	unknown	n/a
3:1:HOH:O	2:1:ZN:ZN	unknown	unknown	n/a

Non-standard residues

None

Content subtype: bmr34308_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	2269		98.1 (chain: 1, length: 260)
1	Chemical shift references	chem_shift_reference_1	OK	2		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 260, Sequence coverage: 98.1%
- Total number of assignments
  - ¹³C chemical shifts: 1006
  - ¹H chemical shifts: 1000
  - ¹⁵N chemical shifts: 263
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
27	ARG	NH1	68.71
27	ARG	NH2	77.71
58	ARG	CZ	159.85
89	ARG	CZ	159.35
168	THR	HG1	5.338
226	ARG	CZ	159.25
245	ARG	CZ	164.65
245	ARG	NH1	74.21
253	ARG	CZ	159.85
253	ARG	NH1	70.31

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	1208	1001	82.9
¹H chemical shifts	1611	997	61.9
¹⁵N chemical shifts	278	259	93.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	520	502	96.5
¹H chemical shifts	525	492	93.7
¹⁵N chemical shifts	243	237	97.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	688	499	72.5
¹H chemical shifts	1086	505	46.5
¹⁵N chemical shifts	35	22	62.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	131	118	90.1
¹H chemical shifts	131	1	0.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	151	0	0.0
¹H chemical shifts	158	10	6.3
¹⁵N chemical shifts	7	0	0.0

Keywords HYDROLASE, Human carbonic anhydrase two

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Found 1 Document (1.731 seconds)

BMRB: 34308

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Carbonic anhydrase 2 (E.C.4.2.1.1), entity 1, : 1 : 101 : 196 entities Detail

Interaction partners 1. Carbonic anhydrase 2 (E.C.4.2.1.1), entity 1, : 6 interactors Detail

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 5 contents Detail