BMRBj - BMREntryMaster

Found 1 Document (1.147 seconds)

BMRB: 4465

2IWE

The Structural role of the Copper-coordinating and Surface-exposed Histidine Residue in the Blue Copper Protein Azurin

Authors

Jeuken, L.J.C., Ubbink, M., Bitter, J.H., van Vliet, P., Meyer-Klaucke, W., Canters, G.W.

Assembly

His117Gly azurin

Entity

1. P. Aeruginosa HIs117Gly azurin (polymer, Thiol state: disulfide and other bound), 128 monomers, 13865.57 Da Detail

AECSVDIQGN DQMQFNTNAI TVDKSCKQFT VNLSHPGNLP KNVMGHNWVL STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS KLKEGEQYMF FCTFPGGSAL MKGTLTLK

2. CU1 (non-polymer), 63.546 Da

Total weight

13929.116 Da

Max. entity weight

13865.57 Da

Entity Connection

disulfide 1, metal coordination 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS26:SG
2	metal coordination	sing	1:CYS112:SG	2:CU11:CU

Source organism

Pseudomonas aeruginosa

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.9 %, Completeness: 43.4 %, Completeness (bb): 94.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹⁵N
All	43.4 % (382 of 880)	34.9 % (259 of 742)	89.1 % (123 of 138)
Backbone	94.6 % (367 of 388)	92.4 % (244 of 264)	99.2 % (123 of 124)
Sidechain	3.0 % (15 of 492)	3.1 % (15 of 478)	0.0 % (0 of 14)
Aromatic	0.0 % (0 of 51)	0.0 % (0 of 50)	0.0 % (0 of 1)
Methyl	3.1 % (2 of 65)	3.1 % (2 of 65)

1. P. Aeruginosa HIs117Gly azurin

AECSVDIQGN DQMQFNTNAI TVDKSCKQFT VNLSHPGNLP KNVMGHNWVL STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS KLKEGEQYMF FCTFPGGSAL MKGTLTLK

Show sample condition

Sample

Temperature 313 (±2) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	P. Aeruginosa HIs117Gly azurin	[U-15N]		3.0 ~ 5.0 mM

Release date

2000-06-18

Citation

The structural role of the copper-coordinating and surface-exposed histidine residue in the blue copper protein azurin
Jeuken, L.J.C., Ubbink, M., Bitter, J.H., van Vliet, P., Meyer-Klaucke, W., Canters, G.W.
J. Mol. Biol. (2000), 299, 737-755, PubMed 10835281 , DOI 10.1006/jmbi.2000.3754 , Abstract

Related entities 1. P. Aeruginosa HIs117Gly azurin, : 1 : 1 : 56 : 65 entities Detail

Experiments performed 6 experiments Detail

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr4465_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	True (see coodinates for details)
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)
1:3:CYS:SG	1:26:CYS:SG	unknown	unknown	n/a

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)
1:112:CYS:SG	2:1:CU1:CU	unknown	unknown	n/a

Non-standard residues

None

Content subtype: bmr4465_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	H117G1	Warning	368		96.9 (chain: 1, length: 128)
1	Chemical shift references	chemical_shift_reference	OK	2		No information

Assigned chemical shifts

Saveframe: H117G1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 128, Sequence coverage: 96.9%
- Total number of assignments
  - ¹H chemical shifts: 245
  - ¹⁵N chemical shifts: 123
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	742	245	33.0
¹⁵N chemical shifts	139	123	88.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	264	245	92.8
¹⁵N chemical shifts	124	123	99.2

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Found 1 Document (1.147 seconds)

BMRB: 4465

Sample

Related entities 1. P. Aeruginosa HIs117Gly azurin, : 1 : 1 : 56 : 65 entities Detail

Experiments performed 6 experiments Detail

Instrument

Sample

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Sample

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Chemical shift validation 4 contents Detail