BMRBj - BMREntryMaster

Found 1 Document (2.048 seconds)

BMRB: 4313

1ZRR

1H, 13C and 15N NMR Assignments for a Carbon Monoxide Generating Metalloenzyme from Klebsiella pneumoniae, Acireductone Dioxygenase (ARD)

Authors

Mo, H., Dai, Y., Pochapsky, S.S., Pochapsky, T.C.

Assembly

ARD

Entity

1. acireductone dioxygenase (polymer), 179 monomers, 20197.20 Da Detail

SALTIFSVKD PQNSLWHSTN AEEIQQQLNA KGVRFERWQA DRDLGAAPTA ETVIAAYQHA IDKLVAEKGY QSWDVISLRA DNPQKEALRE KFLNEHTHGE DEVRFFVEGA GLFCLHIGDE VFQVLCEKND LISVPAHTPH WFDMGSEPNF TAIRIFDNPE GWIAQFTGDD IASAYPRLA

2. NI (non-polymer), 58.693 Da

Total weight

20255.893 Da

Max. entity weight

20197.2 Da

Entity Connection

na 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	na	sing	1:HIS96:NE2	2:NI1:NI
2	na	sing	1:HIS98:NE2	2:NI1:NI
3	na	sing	1:GLU102:OE1	2:NI1:NI
4	na	sing	1:HIS140:NE2	2:NI1:NI

Source organism

Klebsiella pneumoniae

Exptl. method

NMR

Refine. method

combined torsional and cartesian dynamics simulated annealing

Data set

assigned_chemical_shifts, coupling_constants, RDCs

Chem. Shift Complete

Sequence coverage: 96.1 %, Completeness: 80.6 %, Completeness (bb): 90.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	80.6 % (1678 of 2081)	78.1 % (839 of 1074)	81.4 % (662 of 813)	91.2 % (177 of 194)
Backbone	90.3 % (955 of 1058)	86.7 % (312 of 360)	92.0 % (485 of 527)	92.4 % (158 of 171)
Sidechain	73.6 % (877 of 1192)	73.8 % (527 of 714)	72.7 % (331 of 455)	82.6 % (19 of 23)
Aromatic	54.1 % (120 of 222)	57.7 % (64 of 111)	49.1 % (52 of 106)	80.0 % (4 of 5)
Methyl	89.1 % (171 of 192)	86.5 % (83 of 96)	91.7 % (88 of 96)

1. acireductone dioxygenase

SALTIFSVKD PQNSLWHSTN AEEIQQQLNA KGVRFERWQA DRDLGAAPTA ETVIAAYQHA IDKLVAEKGY QSWDVISLRA DNPQKEALRE KFLNEHTHGE DEVRFFVEGA GLFCLHIGDE VFQVLCEKND LISVPAHTPH WFDMGSEPNF TAIRIFDNPE GWIAQFTGDD IASAYPRLA

Show sample condition

Sample #1

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	acireductone dioxygenase	[U-98% 15N]		3 mM

Sample #2

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.12 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.12 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.02 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.02 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 17 models in PDB: 1ZRR, Strand ID: A Detail

Coupling constant

119 J values in 1 lists
Temperature 298 (±2) K, pH 7.4 (±0.2) Detail

RDC

145 RDC values in 2 lists
Field strength (¹H) 600 MHz, Temperature 298 (±2) K, pH 7.4 (±0.2) Detail

Release date

2000-01-04

Citation 1

No title is available
Pochapsky, S.S., Joel, S.C., Pochapsky, T.C.

Show more 1 citaion

Citation 2

Modeling and experiment yields the structure of acireductone dioxygenase from Klebsiella pneumoniae
Pochapsky, T.C., Pochapsky, S.S., Ju, T., Mo, H., Al-Mjeni, F., Maroney, M.J.
Nat. Struct. Biol. (2002), 9, 966-972, PubMed 12402029 , DOI 10.1038/nsb863 , Abstract

Hide non-primary 1 citaion

Entries sharing articles Swiss-Prot: 1 entries Detail

Swiss-Prot: Q9ZFE7 released on 2009-01-20
Title MTND_KLEOX Entity Acireductone dioxygenase

Related entities 1. acireductone dioxygenase, : 1 : 2 : 82 entities Detail

Experiments performed 9 experiments Detail

1 NOESY-1H

Instrument

#1 Model Varian Unity Plus (750 MHz)

#2 Model Bruker DMX (600 MHz)

#3 Model Bruker AMX (500 MHz)

Sample #1

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	acireductone dioxygenase	[U-98% 15N]		3 mM

Sample #2

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM

Sample #3

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM
4	C12E5/n-hexanol			5 %

Sample #4

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
5	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM
6	filamentous phage			5 %

2 15N HSQC

Instrument

#1 Model Varian Unity Plus (750 MHz)

#2 Model Bruker DMX (600 MHz)

#3 Model Bruker AMX (500 MHz)

Sample #1

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	acireductone dioxygenase	[U-98% 15N]		3 mM

Sample #2

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM

Sample #3

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM
4	C12E5/n-hexanol			5 %

Sample #4

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
5	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM
6	filamentous phage			5 %

3 TOCSY-1H

Instrument

#1 Model Varian Unity Plus (750 MHz)

#2 Model Bruker DMX (600 MHz)

#3 Model Bruker AMX (500 MHz)

Sample #1

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	acireductone dioxygenase	[U-98% 15N]		3 mM

Sample #2

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM

Sample #3

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM
4	C12E5/n-hexanol			5 %

Sample #4

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
5	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM
6	filamentous phage			5 %

4 HNCO

Instrument

#1 Model Varian Unity Plus (750 MHz)

#2 Model Bruker DMX (600 MHz)

#3 Model Bruker AMX (500 MHz)

Sample #1

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	acireductone dioxygenase	[U-98% 15N]		3 mM

Sample #2

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM

Sample #3

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM
4	C12E5/n-hexanol			5 %

Sample #4

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
5	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM
6	filamentous phage			5 %

5 HNCA

Instrument

#1 Model Varian Unity Plus (750 MHz)

#2 Model Bruker DMX (600 MHz)

#3 Model Bruker AMX (500 MHz)

Sample #1

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	acireductone dioxygenase	[U-98% 15N]		3 mM

Sample #2

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM

Sample #3

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM
4	C12E5/n-hexanol			5 %

Sample #4

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
5	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM
6	filamentous phage			5 %

6 HN(CO)CA

Instrument

#1 Model Varian Unity Plus (750 MHz)

#2 Model Bruker DMX (600 MHz)

#3 Model Bruker AMX (500 MHz)

Sample #1

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	acireductone dioxygenase	[U-98% 15N]		3 mM

Sample #2

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM

Sample #3

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM
4	C12E5/n-hexanol			5 %

Sample #4

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
5	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM
6	filamentous phage			5 %

7 CBCA(CO)NH

Instrument

#1 Model Varian Unity Plus (750 MHz)

#2 Model Bruker DMX (600 MHz)

#3 Model Bruker AMX (500 MHz)

Sample #1

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	acireductone dioxygenase	[U-98% 15N]		3 mM

Sample #2

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM

Sample #3

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM
4	C12E5/n-hexanol			5 %

Sample #4

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
5	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM
6	filamentous phage			5 %

8 HBHA(CBCACO)NH

Instrument

#1 Model Varian Unity Plus (750 MHz)

#2 Model Bruker DMX (600 MHz)

#3 Model Bruker AMX (500 MHz)

Sample #1

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	acireductone dioxygenase	[U-98% 15N]		3 mM

Sample #2

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM

Sample #3

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM
4	C12E5/n-hexanol			5 %

Sample #4

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
5	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM
6	filamentous phage			5 %

9 gd-HCACO

Instrument

#1 Model Varian Unity Plus (750 MHz)

#2 Model Bruker DMX (600 MHz)

#3 Model Bruker AMX (500 MHz)

Sample #1

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	acireductone dioxygenase	[U-98% 15N]		3 mM

Sample #2

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM

Sample #3

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM
4	C12E5/n-hexanol			5 %

Sample #4

Temperature 298 (±2) K, pH 7.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
5	acireductone dioxygenase	[U-98% 13C; U-98% 15N]		2.0 mM
6	filamentous phage			5 %

nullKeywords biological CO, heteronuclear NMR, methionine salvage pathway, nickel enzyme

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Found 1 Document (2.048 seconds)

BMRB: 4313

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Chemical shift reference

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Chemical shift reference

Entries sharing articles Swiss-Prot: 1 entries Detail

Related entities 1. acireductone dioxygenase, : 1 : 2 : 82 entities Detail

Experiments performed 9 experiments Detail

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