BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	78.2 % (111 of 142)	94.6 % (70 of 74)	56.1 % (32 of 57)	81.8 % (9 of 11)
Backbone	79.4 % (54 of 68)	100.0 % (23 of 23)	65.7 % (23 of 35)	80.0 % (8 of 10)
Sidechain	78.8 % (67 of 85)	92.2 % (47 of 51)	57.6 % (19 of 33)	100.0 % (1 of 1)
Aromatic	38.5 % (10 of 26)	69.2 % (9 of 13)	0.0 % (0 of 12)	100.0 % (1 of 1)
Methyl	83.3 % (5 of 6)	100.0 % (3 of 3)	66.7 % (2 of 3)

1. entity 1

CTHXXWPICF PDGR

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 3.5, Details 1 mM SFTI-HFRW-2, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	SFTI-HFRW-2	natural abundance		1 mM

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

Release date

2018-01-09

Citation

Development of Novel Melanocortin Receptor Agonists Based on the Cyclic Peptide Framework of Sunflower Trypsin Inhibitor-1
Durek, T., Cromm, P.M., White, A.M., Schroeder, C.I., Kaas, Q., Weidmann, J., Ahmad Fuaad, A., Cheneval, O., Harvey, P.J., Daly, N.L., Zhou, Y., Dellsen, A., Osterlund, T., Larsson, N., Knerr, L., Bauer, U., Kessler, H., Cai, M., Hruby, V.J., Plowright, A.T., Craik, D.J.
J. Med. Chem. (2018), 61, 3674-3684, PubMed 29605997 , DOI 10.1021/acs.jmedchem.8b00170 , Abstract

Related entities 1. Trypsin inhibitor HFRW-2, : 1 : 2 entities Detail

Experiments performed 4 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30382_6bvx.nef
Input source #2: Coordindates	6bvx.cif
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)
A:1:CYS:SG	A:9:CYS:SG	oxidized, CA 55.558, CB 48.903 ppm	oxidized, CA 55.389, CB 46.32 ppm	2.059

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)
1:3:HIS:C	1:4:DPN:N	unknown	unknown	n/a
1:4:DPN:C	1:5:MMO:N	unknown	unknown	n/a
1:5:MMO:C	1:6:TRP:N	unknown	unknown	n/a
1:14:ARG:C	1:1:CYS:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	4	DPN	D-PHENYLALANINE	Assigned chemical shifts, Coordinates
A	5	MMO	N~2~-methyl-L-arginine	Assigned chemical shifts, Distance restraints, Coordinates

Sequence alignments

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

--------10----
CTHXXWPICFPDGR
||||||||||||||
CTHXXWPICFPDGR

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	14	0	0	100.0

Content subtype: combined_30382_6bvx.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	5		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	128		100.0 (chain: A, length: 14)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	98 (1)	noe	92.9 (chain: A, length: 14)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	4 (1)	hbond	28.6 (chain: A, length: 14)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	4 (4)	.	42.9 (chain: A, length: 14)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 14, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 81
  - ¹³C chemical shifts: 35
  - ¹⁵N chemical shifts: 12
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Comp_index_ID	Comp_ID
4	DPN
5	MMO

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	74	69	93.2
¹³C chemical shifts	57	30	52.6
¹⁵N chemical shifts	12	9	75.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	23	22	95.7
¹³C chemical shifts	24	11	45.8
¹⁵N chemical shifts	10	8	80.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	51	47	92.2
¹³C chemical shifts	33	19	57.6
¹⁵N chemical shifts	2	1	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	3	3	100.0
¹³C chemical shifts	3	2	66.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	13	9	69.2
¹³C chemical shifts	12	0	0.0
¹⁵N chemical shifts	1	1	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 14, Sequence coverage: 92.9%
- Total number of restraints: 98
- Weight of restraints: 1.0 (98)
- Potential type of restraints: square-well-parabolic (98)
- Range of distance target values: 1.43, 2.75 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 14, Sequence coverage: 28.6%
  - Total number of restraints: 4
  - Weight of restraints: 1.0 (4)
  - Potential type of restraints: square-well-parabolic (4)
  - Range of distance target values: 1.15, 1.65 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 14, Sequence coverage: 42.9%
- Total number of restraints: 4
- Total number of restraints per polymer type: 4
- Weight of restraints: 1.0 (4)
- Potential type of restraints: square-well-parabolic (4)
- Dihedral angle restraints per residue

Keywords BIOSYNTHETIC PROTEIN, SFTI, cyclic peptide, melanocortin, pharmacophore

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BMRB: 30382

Sample

Related entities 1. Trypsin inhibitor HFRW-2, : 1 : 2 entities Detail

Experiments performed 4 experiments Detail

Instrument

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Sample

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Instrument

Sample

NMR combined restraints 5 contents Detail