MDMX-295
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 97.6 % (1054 of 1080) | 98.6 % (557 of 565) | 95.7 % (401 of 419) | 100.0 % (96 of 96) |
Backbone | 97.9 % (515 of 526) | 99.4 % (180 of 181) | 96.2 % (250 of 260) | 100.0 % (85 of 85) |
Sidechain | 97.6 % (621 of 636) | 98.2 % (377 of 384) | 96.7 % (233 of 241) | 100.0 % (11 of 11) |
Aromatic | 95.8 % (69 of 72) | 100.0 % (36 of 36) | 91.7 % (33 of 36) | |
Methyl | 95.5 % (105 of 110) | 96.4 % (53 of 55) | 94.5 % (52 of 55) |
1. entity 1
QINQVRPKLP LLKILHAAGA QGEMFTVKEV MHYLGQYIMV KQLYDQQEQH MVYCGGDLLG ELLGRQSFSV KDPSPLYDML RKNLVTLATSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.6 mM | |
3 | Nacl | natural abundance | 200 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.6 mM | |
3 | Nacl | natural abundance | 200 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.6 mM | |
3 | Nacl | natural abundance | 200 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.6 mM | |
3 | Nacl | natural abundance | 200 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.6 mM | |
3 | Nacl | natural abundance | 200 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.6 mM | |
3 | Nacl | natural abundance | 200 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.6 mM | |
3 | Nacl | natural abundance | 200 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.6 mM | |
3 | Nacl | natural abundance | 200 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.6 mM | |
3 | Nacl | natural abundance | 200 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.6 mM | |
3 | Nacl | natural abundance | 200 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.6 mM | |
3 | Nacl | natural abundance | 200 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.6 mM | |
3 | Nacl | natural abundance | 200 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.6 mM | |
3 | Nacl | natural abundance | 200 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25546_2n14.nef |
Input source #2: Coordindates | 2n14.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 | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | 49H | 4-({(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one | None |
B | 200 | CM5 | 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE | Assigned chemical shifts |
Sequence alignments
------30--------40--------50--------60--------70--------80--------90-------100-------110- QINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLAT ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| QINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLAT --------10--------20--------30--------40--------50--------60--------70--------80---------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 89 | 0 | 0 | 100.0 |
Content subtype: combined_25546_2n14.nef
Assigned chemical shifts
------30--------40--------50--------60--------70--------80--------90-------100-------110- QINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLAT ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| QINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLAT
-2 XX | .X
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
63 | LYS | HZ1 | 6.676 |
63 | LYS | HZ2 | 6.676 |
63 | LYS | HZ3 | 6.676 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 565 | 552 | 97.7 |
13C chemical shifts | 419 | 398 | 95.0 |
15N chemical shifts | 99 | 94 | 94.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 181 | 178 | 98.3 |
13C chemical shifts | 178 | 166 | 93.3 |
15N chemical shifts | 85 | 84 | 98.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 384 | 374 | 97.4 |
13C chemical shifts | 241 | 232 | 96.3 |
15N chemical shifts | 14 | 10 | 71.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 60 | 57 | 95.0 |
13C chemical shifts | 60 | 56 | 93.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 36 | 36 | 100.0 |
13C chemical shifts | 36 | 33 | 91.7 |
Comp_index_ID | Comp_ID |
---|---|
1 | 49H |
200 | CM5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Distance restraints
------30--------40--------50--------60--------70--------80--------90-------100-------110- QINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLAT ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| QINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLAT
Dihedral angle restraints
------30--------40--------50--------60--------70--------80--------90-------100-------110- QINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLAT ||||||||||||||||| |||||||||||||||||| ||||| |||||| ||||||| ||||||||||| ..NQVRPKLPLLKILHAAG.....FTVKEVMHYLGQYIMVKQ.YDQQE........DLLGEL...QSFSVKD..PLYDMLRKNLV ------30--------40--------50--------60--------70--------80--------90-------100-------