BMRBj - BMREntryMaster

Found 1 Document (2.64 seconds)

BMRB: 19296

2M9J

NMR solution structure of Pin1 WW domain mutant 6-1g

Authors

Enck, S., Chen, W., Price, J.L., Powers, E.T., Wong, C., Dyson, H.JANE., Kelly, J.W.

Assembly

Pin1 WW domain mutant 6-1g

Entity

1. Pin WW Domain Peptide (polymer, Thiol state: not present), 34 monomers, 4016.457 Da Detail

KLPPGWEKRM FRSNGTVYYF NHITNASQFE RPSG

2. N-ACETYL-D-GLUCOSAMINE (non-polymer, Thiol state: not present), 221.208 Da

Total weight

4237.665 Da

Max. entity weight

4016.457 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 99.1 %, Completeness (bb): 97.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	99.1 % (221 of 223)	99.1 % (221 of 223)
Backbone	97.1 % (66 of 68)	97.1 % (66 of 68)
Sidechain	100.0 % (155 of 155)	100.0 % (155 of 155)
Aromatic	100.0 % (31 of 31)	100.0 % (31 of 31)
Methyl	100.0 % (9 of 9)	100.0 % (9 of 9)

1. Pin WW Domain Peptide

KLPPGWEKRM FRSNGTVYYF NHITNASQFE RPSG

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 285 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	Pin WW Domain Peptide	natural abundance	500 uM
2	sodium phosphate	natural abundance	50 mM
3	H2O	natural abundance	90 %
4	D2O	natural abundance	10 %

Protein Blocks Logo

Calculated from 17 models in PDB: 2M9J, Strand ID: A Detail

Release date

2013-06-23

Citation

Structural and energetic basis of carbohydrate-aromatic packing interactions in proteins
Chen, W., Enck, S., Price, J.L., Powers, D.L., Powers, E.T., Wong, C., Dyson, H.JANE., Kelly, J.W.
J. Am. Chem. Soc. (2013), 135, 9877-9884, PubMed 23742246 , DOI 10.1021/ja4040472 , Abstract

Related entities 1. Pin WW Domain Peptide, : 1 : 1 : 398 entities Detail

Interaction partners 1. Pin WW Domain Peptide, : 141 interactors Detail

More details for 141 interactors identified by 38 citations

Experiments performed 3 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_19296_2m9j.nef
Input source #2: Coordindates	2m9j.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)
1:14:ASN:ND2	2:1:NAG:C1	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1	NAG	2-acetamido-2-deoxy-beta-D-glucopyranose	Assigned chemical shifts

Sequence alignments

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

--------10--------20--------30----
KLPPGWEKRMFRSNGTVYYFNHITNASQFERPSG
||||||||||||||||||||||||||||||||||
KLPPGWEKRMFRSNGTVYYFNHITNASQFERPSG

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	34	0	0	100.0

Content subtype: combined_19296_2m9j.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	231		100.0 (chain: A, length: 34), 100.0 (chain: B, length: 1)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	322 (1)	noe	91.2 (chain: A, length: 34)
2	Distance restraints	DYANA/DIANA_distance_constraints_3	OK	34 (1)	hbond	55.9 (chain: A, length: 34)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 34, Sequence coverage: 100.0%
  - Entity_assembly_ID: B, Chain length: 1, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 231
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: B
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
24	THR	HG1	5.056

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	223	221	99.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	68	66	97.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	155	155	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	10	10	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	31	31	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	9	8	88.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	7	7	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	2	1	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1	0	0.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 34, Sequence coverage: 91.2%
- Total number of restraints: 322
- Weight of restraints: 1.0 (322)
- Potential type of restraints: upper-bound-parabolic (322)
- Range of distance target values: 3.0, 6.0 (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
- Saveframe: DYANA/DIANA_distance_constraints_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 34, Sequence coverage: 55.9%
  - Total number of restraints: 34
  - Weight of restraints: 1.0 (34)
  - Potential type of restraints: upper-bound-parabolic (34)
  - Range of distance target values: 2.0, 3.6 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
      None
  - Distance restraints on contact map

Keywords CH-pi interaction, Enhanced Aromatic Sequon, N-glycosylation, WW domain

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Found 1 Document (2.64 seconds)

BMRB: 19296

Sample

Related entities 1. Pin WW Domain Peptide, : 1 : 1 : 398 entities Detail

Interaction partners 1. Pin WW Domain Peptide, : 141 interactors Detail

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail