Solution structure, dynamics and binding studies of CtCBM11
MASAVGEKML DDFEGVLNWG SYSGEGAKVS TKIVSGKTGN GMEVSYTGTT DGYWGTVYSL PDGDWSKWLK ISFDIKSVDG SANEIRFMIA EKSINGVGDG EHWVYSITPD SSWKTIEIPF SSFRRRLDYQ PPGQDMSGTL DLDNIDSIHF MYANNKSGKF VVDNIKLIGA LE
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 86.1 % (1686 of 1958) | 86.8 % (875 of 1008) | 82.9 % (636 of 767) | 95.6 % (175 of 183) |
Backbone | 95.0 % (971 of 1022) | 95.3 % (342 of 359) | 94.6 % (469 of 496) | 95.8 % (160 of 167) |
Sidechain | 79.0 % (860 of 1088) | 82.1 % (533 of 649) | 73.8 % (312 of 423) | 93.8 % (15 of 16) |
Aromatic | 20.9 % (43 of 206) | 24.3 % (25 of 103) | 13.4 % (13 of 97) | 83.3 % (5 of 6) |
Methyl | 90.2 % (148 of 164) | 93.9 % (77 of 82) | 86.6 % (71 of 82) |
1. CtCBM11
MASAVGEKML DDFEGVLNWG SYSGEGAKVS TKIVSGKTGN GMEVSYTGTT DGYWGTVYSL PDGDWSKWLK ISFDIKSVDG SANEIRFMIA EKSINGVGDG EHWVYSITPD SSWKTIEIPF SSFRRRLDYQ PPGQDMSGTL DLDNIDSIHF MYANNKSGKF VVDNIKLIGA LESolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CtCBM11 | [U-13C; U-15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 0.75 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 |
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 |
Pressure 1 atm, Temperature 323 K, pH 7.5
Experiment name 2D 1H-15N HSQC
Pressure 1 atm, Temperature 323 K, pH 7.5
Experiment name 2D 1H-15N HSQC
Pressure 1 atm, Temperature 323 K, pH 7.5
Experiment name 2D 1H-15N HSQC
Pressure 1 atm, Temperature 323 K, pH 7.5
Pressure 1 atm, Temperature 323 K, pH 7.5
Experiment name 2D 1H-15N HSQC
List #1 order_parameter_list_1
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CtCBM11 | [U-13C; U-15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 0.75 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CtCBM11 | [U-13C; U-15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 0.75 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CtCBM11 | [U-13C; U-15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 0.75 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CtCBM11 | [U-13C; U-15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 0.75 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CtCBM11 | [U-13C; U-15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 0.75 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CtCBM11 | [U-13C; U-15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 0.75 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CtCBM11 | [U-13C; U-15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 0.75 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CtCBM11 | [U-13C; U-15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 0.75 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CtCBM11 | [U-13C; U-15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 0.75 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CtCBM11 | [U-13C; U-15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 0.75 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CtCBM11 | [U-13C; U-15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 0.75 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18389_2lrp.nef |
Input source #2: Coordindates | 2lrp.cif |
Diamagnetism of the molecular assembly | False (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
NoneOther 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 (Ã…) |
---|---|---|---|---|
1:12:ASP:OD2 | 2:2:CA:CA | unknown | unknown | n/a |
1:14:GLU:OE2 | 2:2:CA:CA | unknown | unknown | n/a |
1:101:GLU:OE1 | 2:1:CA:CA | unknown | unknown | n/a |
1:141:ASP:OD1 | 2:1:CA:CA | unknown | unknown | n/a |
1:135:ASP:OD2 | 2:1:CA:CA | unknown | unknown | n/a |
1:163:ASP:OD1 | 2:2:CA:CA | unknown | unknown | n/a |
1:40:ASN:O | 2:2:CA:CA | unknown | unknown | n/a |
1:38:THR:O | 2:2:CA:CA | unknown | unknown | n/a |
1:91:GLU:OE1 | 2:1:CA:CA | unknown | unknown | n/a |
1:91:GLU:OE2 | 2:1:CA:CA | unknown | unknown | n/a |
1:163:ASP:OD2 | 2:2:CA:CA | unknown | unknown | n/a |
1:139:THR:O | 2:1:CA:CA | unknown | unknown | n/a |
1:12:ASP:O | 2:2:CA:CA | unknown | unknown | n/a |
1:135:ASP:OD1 | 2:1:CA:CA | unknown | unknown | n/a |
1:12:ASP:OD1 | 2:2:CA:CA | unknown | unknown | n/a |
1:137:SER:OG | 2:1:CA:CA | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | CA | CALCIUM ION | None |
B | 2 | CA | CALCIUM ION | None |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MASAVGEKMLDDFEGVLNWGSYSGEGAKVSTKIVSGKTGNGMEVSYTGTTDGYWGTVYSLPDGDWSKWLKISFDIKSVDGSANEIRFMIAEKSINGVGDG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MASAVGEKMLDDFEGVLNWGSYSGEGAKVSTKIVSGKTGNGMEVSYTGTTDGYWGTVYSLPDGDWSKWLKISFDIKSVDGSANEIRFMIAEKSINGVGDG -------110-------120-------130-------140-------150-------160-------170-- EHWVYSITPDSSWKTIEIPFSSFRRRLDYQPPGQDMSGTLDLDNIDSIHFMYANNKSGKFVVDNIKLIGALE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| EHWVYSITPDSSWKTIEIPFSSFRRRLDYQPPGQDMSGTLDLDNIDSIHFMYANNKSGKFVVDNIKLIGALE
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 172 | 0 | 0 | 100.0 |
Content subtype: combined_18389_2lrp.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MASAVGEKMLDDFEGVLNWGSYSGEGAKVSTKIVSGKTGNGMEVSYTGTTDGYWGTVYSLPDGDWSKWLKISFDIKSVDGSANEIRFMIAEKSINGVGDG || ||||||||||||||||||||||||||||||||| |||||||||| |||||||||||||||| | ||||||||||||||||||||||||||||||| .AS..GEKMLDDFEGVLNWGSYSGEGAKVSTKIVSGKT.NGMEVSYTGT.DGYWGTVYSLPDGDWS.W.KISFDIKSVDGSANEIRFMIAEKSINGVGDG -------110-------120-------130-------140-------150-------160-------170-- EHWVYSITPDSSWKTIEIPFSSFRRRLDYQPPGQDMSGTLDLDNIDSIHFMYANNKSGKFVVDNIKLIGALE |||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||| EHWVYSITPDSSWKTIEIPFSSFRRRLDYQ.PGQDMSGTLDLDNIDSIHFMYANNKSGKFVVDNIKLIGALE
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
18 | ASN | CG | 174.017 |
40 | ASN | CG | 173.598 |
95 | ASN | CG | 174.199 |
130 | GLN | CD | 175.937 |
134 | GLN | CD | 175.255 |
144 | ASN | CG | 174.9 |
154 | ASN | CG | 172.091 |
155 | ASN | CG | 174.987 |
164 | ASN | CG | 176.294 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1008 | 848 | 84.1 |
13C chemical shifts | 767 | 610 | 79.5 |
15N chemical shifts | 187 | 173 | 92.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 359 | 338 | 94.2 |
13C chemical shifts | 344 | 318 | 92.4 |
15N chemical shifts | 167 | 158 | 94.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 649 | 510 | 78.6 |
13C chemical shifts | 423 | 292 | 69.0 |
15N chemical shifts | 20 | 15 | 75.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 88 | 75 | 85.2 |
13C chemical shifts | 88 | 70 | 79.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 103 | 15 | 14.6 |
13C chemical shifts | 97 | 0 | 0.0 |
15N chemical shifts | 6 | 5 | 83.3 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MASAVGEKMLDDFEGVLNWGSYSGEGAKVSTKIVSGKTGNGMEVSYTGTTDGYWGTVYSLPDGDWSKWLKISFDIKSVDGSANEIRFMIAEKSINGVGDG || ||||||||||||||||||||||||||||||||| |||||||||| |||||||||||||||| | ||||||||||| ||||||||||||||||||| .AS..GEKMLDDFEGVLNWGSYSGEGAKVSTKIVSGKT.NGMEVSYTGT.DGYWGTVYSLPDGDWS.W.KISFDIKSVDG.ANEIRFMIAEKSINGVGDG -------110-------120-------130-------140-------150-------160-------170-- EHWVYSITPDSSWKTIEIPFSSFRRRLDYQPPGQDMSGTLDLDNIDSIHFMYANNKSGKFVVDNIKLIGALE |||||||||||||||||||||||||||||| ||||||||||||||||||||||| ||||||||||||||||| EHWVYSITPDSSWKTIEIPFSSFRRRLDYQ.PGQDMSGTLDLDNIDSIHFMYAN.KSGKFVVDNIKLIGALE
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MASAVGEKMLDDFEGVLNWGSYSGEGAKVSTKIVSGKTGNGMEVSYTGTTDGYWGTVYSLPDGDWSKWLKISFDIKSVDGSANEIRFMIAEKSINGVGDG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MASAVGEKMLDDFEGVLNWGSYSGEGAKVSTKIVSGKTGNGMEVSYTGTTDGYWGTVYSLPDGDWSKWLKISFDIKSVDGSANEIRFMIAEKSINGVGDG -------110-------120-------130-------140-------150-------160-------170-- EHWVYSITPDSSWKTIEIPFSSFRRRLDYQPPGQDMSGTLDLDNIDSIHFMYANNKSGKFVVDNIKLIGALE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| EHWVYSITPDSSWKTIEIPFSSFRRRLDYQPPGQDMSGTLDLDNIDSIHFMYANNKSGKFVVDNIKLIGALE