NMR Structure of human Mcl-1
MEDELYRQSL EIISRYLREQ ATGAKDTKPM GRSGATSRKA LETLRRVGDG VQRNHETAFQ GMLRKLDIKN EDDVKSLSRV MIHVFSDGVT NWGRIVTLIS FGAFVAKHLK TINQESSIEP LAESITDVLV RTKRDWLVKQ RGWDGFVEFF HVEDLEGGHH HHHHMEDELY RQSLEIISRY LREQATGAKD TKPMGRSGAT SRKALETLRR VGDGVQRNHE TAFQGMLRKL DIKNEDDVKS LSRVMIHVFS DGVTNWGRIV TLISFGAFVA KHLKTINQES SIEPLAESIT DVLVRTKRDW LVKQRGWDGF VEFFHVEDLE GGHHHHHH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 54.0 % (2085 of 3860) | 58.7 % (1179 of 2008) | 46.8 % (703 of 1502) | 58.0 % (203 of 350) |
Backbone | 52.4 % (1028 of 1960) | 60.9 % (413 of 678) | 44.3 % (424 of 958) | 59.0 % (191 of 324) |
Sidechain | 55.8 % (1229 of 2202) | 57.3 % (762 of 1330) | 53.8 % (455 of 846) | 46.2 % (12 of 26) |
Aromatic | 39.5 % (128 of 324) | 46.9 % (76 of 162) | 32.1 % (50 of 156) | 33.3 % (2 of 6) |
Methyl | 62.8 % (226 of 360) | 63.3 % (114 of 180) | 62.2 % (112 of 180) |
1. entity
MEDELYRQSL EIISRYLREQ ATGAKDTKPM GRSGATSRKA LETLRRVGDG VQRNHETAFQ GMLRKLDIKN EDDVKSLSRV MIHVFSDGVT NWGRIVTLIS FGAFVAKHLK TINQESSIEP LAESITDVLV RTKRDWLVKQ RGWDGFVEFF HVEDLEGGHH HHHHMEDELY RQSLEIISRY LREQATGAKD TKPMGRSGAT SRKALETLRR VGDGVQRNHE TAFQGMLRKL DIKNEDDVKS LSRVMIHVFS DGVTNWGRIV TLISFGAFVA KHLKTINQES SIEPLAESIT DVLVRTKRDW LVKQRGWDGF VEFFHVEDLE GGHHHHHHSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.7 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mcl-1 | [U-100% 13C; U-100% 15N] | 0.7 mM |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.7 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
2 | mcl-1 | [U-5% 13C; U-100% 15N] | 0.7 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.7 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mcl-1 | [U-100% 13C; U-100% 15N] | 0.7 mM |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.7 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mcl-1 | [U-100% 13C; U-100% 15N] | 0.7 mM |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.7 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mcl-1 | [U-100% 13C; U-100% 15N] | 0.7 mM |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.7 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mcl-1 | [U-100% 13C; U-100% 15N] | 0.7 mM |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.7 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mcl-1 | [U-100% 13C; U-100% 15N] | 0.7 mM |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.7 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mcl-1 | [U-100% 13C; U-100% 15N] | 0.7 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.7 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
2 | mcl-1 | [U-5% 13C; U-100% 15N] | 0.7 mM |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.7 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mcl-1 | [U-100% 13C; U-100% 15N] | 0.7 mM |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.7 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mcl-1 | [U-100% 13C; U-100% 15N] | 0.7 mM |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.7 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mcl-1 | [U-100% 13C; U-100% 15N] | 0.7 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19654_2mhs.nef |
Input source #2: Coordindates | 2mhs.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
NoneSequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLIS |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLIS -------110-------120-------130-------140-------150-------160---- FGAFVAKHLKTINQESSIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGGHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| FGAFVAKHLKTINQESSIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGGHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 164 | 0 | 0 | 100.0 |
Content subtype: combined_19654_2mhs.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLIS |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLIS --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-------160---- FGAFVAKHLKTINQESSIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGGHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| | FGAFVAKHLKTINQESSIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGGH.H -------110-------120-------130-------140-------150-------160-
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
9 | SER | HG | 5.157 |
100 | SER | HG | 4.39 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1004 | 963 | 95.9 |
13C chemical shifts | 751 | 548 | 73.0 |
15N chemical shifts | 189 | 175 | 92.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 339 | 329 | 97.1 |
13C chemical shifts | 328 | 159 | 48.5 |
15N chemical shifts | 162 | 155 | 95.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 665 | 634 | 95.3 |
13C chemical shifts | 423 | 389 | 92.0 |
15N chemical shifts | 27 | 20 | 74.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 94 | 94 | 100.0 |
13C chemical shifts | 94 | 94 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 81 | 66 | 81.5 |
13C chemical shifts | 78 | 49 | 62.8 |
15N chemical shifts | 3 | 2 | 66.7 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLIS |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLIS --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-------160---- FGAFVAKHLKTINQESSIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGGHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| FGAFVAKHLKTINQESSIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGGH -------110-------120-------130-------140-------150---------
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLIS ||||||||||||||||| || ||||||||||| ||| || || || ||| | | || ||| | ||||||| ..DELYRQSLEIISRYLRE.AT............ATSRKALETLR.VGD.VQ..HE..FQ.MLR......E...K.LS.VMI.V.........RIVTLIS --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-------160---- FGAFVAKHLKTINQESSIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGGHHHHHH ||||||| ||| || ||||| ||| || | ||| |||| || | FGAFVAK.LKT.....SI.PLAES.TDV.VR.K.DWL.KQRG..GF..F -------110-------120-------130-------140---------
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLIS ||||||||||||||||||||| |||||||||||||||||||||||||||||||| ||||||||||||||||| ||||||||| ..DELYRQSLEIISRYLREQATG..........GATSRKALETLRRVGDGVQRNHETAFQGMLRK....NEDDVKSLSRVMIHVFS.....WGRIVTLIS --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-------160---- FGAFVAKHLKTINQESSIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGGHHHHHH |||||||||||| ||||||||||||||||||||||||||||||||||||| FGAFVAKHLKTI..ESSIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH -------110-------120-------130-------140-------150-