BMRBj - BMREntryMaster

	Total	¹H
All	98.6 % (144 of 146)	98.6 % (144 of 146)
Backbone	97.9 % (47 of 48)	97.9 % (47 of 48)
Sidechain	99.0 % (97 of 98)	99.0 % (97 of 98)
Aromatic	100.0 % (20 of 20)	100.0 % (20 of 20)
Methyl	100.0 % (5 of 5)	100.0 % (5 of 5)

1. entity 1

PFXCTWXGCG KXFTRSXELQ XHKXTHXGEK X

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Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 1.2 mM zinc finger 2 from transcription factor Sp1 DNA-binding domain, fully modified variant, 10 mM [U-2H] TRIS, 0.05 mM DSS, 1.8 mM zinc chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	entity_1	natural abundance	1.2 mM
2	TRIS	[U-2H]	10 mM
3	DSS	natural abundance	0.05 mM
4	zinc chloride	natural abundance	1.8 mM

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Calculated from 10 models in PDB: 6PV3, Strand ID: A Detail

Release date

2019-09-10

Citation

Proteomimetic Zinc Finger Domains with Modified Metal-binding β-Turns
Rao, S.R., Horne, W.S.
Pept. Sci (Hoboken). (2020), 112, e24177-e24177, PubMed 33733039 , DOI 10.1002/pep2.24177 , Abstract

Related entities 1. Transcription factor Sp1, entity 1, : 1 : 2 : 560 entities Detail

Experiments performed 3 experiments Detail

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30644_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)
1:4:CYS:SG	2:1:ZN:ZN	unknown	unknown	n/a
1:9:CYS:SG	2:1:ZN:ZN	unknown	unknown	n/a
1:22:HIS:NE2	2:1:ZN:ZN	unknown	unknown	n/a
1:26:HIS:NE2	2:1:ZN:ZN	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
1	3	9KK	N-methyl norleucine	Assigned chemical shifts
1	7	AIB	ALPHA-AMINOISOBUTYRIC ACID	Assigned chemical shifts
1	12	MMO	N~2~-methyl-L-arginine	Assigned chemical shifts
1	17	B3D	3-AMINOPENTANEDIOIC ACID	Assigned chemical shifts
1	21	HMR	BETA-HOMOARGININE	Assigned chemical shifts
1	24	HMR	BETA-HOMOARGININE	Assigned chemical shifts
1	27	B3T	3-amino-2,3,5-trideoxy-D-threo-pentonic acid	Assigned chemical shifts
1	31	NH2	AMINO GROUP	None
2	1	ZN	ZINC ION	None

Content subtype: bmr30644_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	196		96.8 (chain: 1, length: 31)
1	Chemical shift references	chem_shift_reference_1	OK	1		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 31, Sequence coverage: 96.8%
- Total number of assignments
  - ¹H chemical shifts: 196
- 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

Comp_index_ID	Comp_ID
3	9KK
12	MMO
17	B3D
21	HMR
24	HMR
27	B3T

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	153	147	96.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	49	48	98.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	104	99	95.2

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	20	20	100.0

Keywords DNA BINDING PROTEIN, foldamer, proteomimetic, zinc finger

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BMRB: 30644

Sample

Related entities 1. Transcription factor Sp1, entity 1, : 1 : 2 : 560 entities Detail

Experiments performed 3 experiments Detail

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Chemical shift validation 4 contents Detail