Solution structure of the complex of VEK-30 and plasminogen kringle 2
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS8:SG | 1:CYS85:SG |
2 | disulfide | sing | 1:CYS29:SG | 1:CYS68:SG |
3 | disulfide | sing | 1:CYS57:SG | 1:CYS80:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 96.9 % (1360 of 1404) | 96.6 % (719 of 744) | 97.4 % (521 of 535) | 96.0 % (120 of 125) |
Backbone | 96.9 % (678 of 700) | 95.4 % (226 of 237) | 98.0 % (344 of 351) | 96.4 % (108 of 112) |
Sidechain | 97.2 % (794 of 817) | 97.2 % (493 of 507) | 97.3 % (289 of 297) | 92.3 % (12 of 13) |
Aromatic | 93.1 % (121 of 130) | 93.8 % (61 of 65) | 91.9 % (57 of 62) | 100.0 % (3 of 3) |
Methyl | 100.0 % (74 of 74) | 100.0 % (37 of 37) | 100.0 % (37 of 37) |
1. plasminogen kringle 2
YVEFSEECMH GSGENYDGKI SKTMSGLECQ AWDSQSPHAH GYIPSKFPNK NLKKNYCRNP DRDLRPWCFT TDPNKRWEYC DIPRCAA2. VEK-30
GSVEKLTADA ELQRLKNERH EEAELERLKS EYSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 1 (±0.1) mM | |
2 | entity_2 | natural abundance | 1 (±0.1) mM | |
3 | HEPES | [U-100% 2H] | 50 mM | |
4 | sodium chloride | natural abundance | 200 mM | |
5 | sodium azide | natural abundance | 3 mM | |
6 | DSS | natural abundance | 0.2 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | entity_1 | natural abundance | 1 mM | |
10 | entity_2 | [U-15N] | 1 mM | |
11 | HEPES | [U-100% 2H] | 50 mM | |
12 | sodium chloride | natural abundance | 200 mM | |
13 | sodium azide | natural abundance | 3 mM | |
14 | DSS | natural abundance | 0.2 mM | |
15 | H2O | natural abundance | 90 % | |
16 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 1 (±0.1) mM | |
2 | entity_2 | natural abundance | 1 (±0.1) mM | |
3 | HEPES | [U-100% 2H] | 50 mM | |
4 | sodium chloride | natural abundance | 200 mM | |
5 | sodium azide | natural abundance | 3 mM | |
6 | DSS | natural abundance | 0.2 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 1 (±0.1) mM | |
2 | entity_2 | natural abundance | 1 (±0.1) mM | |
3 | HEPES | [U-100% 2H] | 50 mM | |
4 | sodium chloride | natural abundance | 200 mM | |
5 | sodium azide | natural abundance | 3 mM | |
6 | DSS | natural abundance | 0.2 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 1 (±0.1) mM | |
2 | entity_2 | natural abundance | 1 (±0.1) mM | |
3 | HEPES | [U-100% 2H] | 50 mM | |
4 | sodium chloride | natural abundance | 200 mM | |
5 | sodium azide | natural abundance | 3 mM | |
6 | DSS | natural abundance | 0.2 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | entity_1 | natural abundance | 1 mM | |
10 | entity_2 | [U-15N] | 1 mM | |
11 | HEPES | [U-100% 2H] | 50 mM | |
12 | sodium chloride | natural abundance | 200 mM | |
13 | sodium azide | natural abundance | 3 mM | |
14 | DSS | natural abundance | 0.2 mM | |
15 | H2O | natural abundance | 90 % | |
16 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | entity_1 | natural abundance | 1 mM | |
10 | entity_2 | [U-15N] | 1 mM | |
11 | HEPES | [U-100% 2H] | 50 mM | |
12 | sodium chloride | natural abundance | 200 mM | |
13 | sodium azide | natural abundance | 3 mM | |
14 | DSS | natural abundance | 0.2 mM | |
15 | H2O | natural abundance | 90 % | |
16 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | entity_1 | natural abundance | 1 mM | |
10 | entity_2 | [U-15N] | 1 mM | |
11 | HEPES | [U-100% 2H] | 50 mM | |
12 | sodium chloride | natural abundance | 200 mM | |
13 | sodium azide | natural abundance | 3 mM | |
14 | DSS | natural abundance | 0.2 mM | |
15 | H2O | natural abundance | 90 % | |
16 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 1 (±0.1) mM | |
2 | entity_2 | natural abundance | 1 (±0.1) mM | |
3 | HEPES | [U-100% 2H] | 50 mM | |
4 | sodium chloride | natural abundance | 200 mM | |
5 | sodium azide | natural abundance | 3 mM | |
6 | DSS | natural abundance | 0.2 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 1 (±0.1) mM | |
2 | entity_2 | natural abundance | 1 (±0.1) mM | |
3 | HEPES | [U-100% 2H] | 50 mM | |
4 | sodium chloride | natural abundance | 200 mM | |
5 | sodium azide | natural abundance | 3 mM | |
6 | DSS | natural abundance | 0.2 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 1 (±0.1) mM | |
2 | entity_2 | natural abundance | 1 (±0.1) mM | |
3 | HEPES | [U-100% 2H] | 50 mM | |
4 | sodium chloride | natural abundance | 200 mM | |
5 | sodium azide | natural abundance | 3 mM | |
6 | DSS | natural abundance | 0.2 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 1 (±0.1) mM | |
2 | entity_2 | natural abundance | 1 (±0.1) mM | |
3 | HEPES | [U-100% 2H] | 50 mM | |
4 | sodium chloride | natural abundance | 200 mM | |
5 | sodium azide | natural abundance | 3 mM | |
6 | DSS | natural abundance | 0.2 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_16311_2kj4.nef |
Input source #2: Coordindates | 2kj4.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 | None |
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:8:CYS:SG | A:85:CYS:SG | oxidized, CA 53.88, CB 43.144 ppm | oxidized, CA 54.177, CB 39.574 ppm | 2.018 |
A:29:CYS:SG | A:68:CYS:SG | oxidized, CA 55.189, CB 37.938 ppm | oxidized, CA 55.876, CB 42.232 ppm | 1.997 |
A:57:CYS:SG | A:80:CYS:SG | oxidized, CA 59.824, CB 48.356 ppm | oxidized, CA 54.618, CB 46.736 ppm | 2.024 |
Other 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------- YVEFSEECMHGSGENYDGKISKTMSGLECQAWDSQSPHAHGYIPSKFPNKNLKKNYCRNPDRDLRPWCFTTDPNKRWEYCDIPRCAA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| YVEFSEECMHGSGENYDGKISKTMSGLECQAWDSQSPHAHGYIPSKFPNKNLKKNYCRNPDRDLRPWCFTTDPNKRWEYCDIPRCAA
-100-----110-------120-------130 GSVEKLTADAELQRLKNERHEEAELERLKSEY |||||||||||||||||||||||||||||||| GSVEKLTADAELQRLKNERHEEAELERLKSEY --------10--------20--------30--
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 87 | 0 | 0 | 100.0 |
B | B | 32 | 0 | 0 | 100.0 |
Content subtype: combined_16311_2kj4.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80------- YVEFSEECMHGSGENYDGKISKTMSGLECQAWDSQSPHAHGYIPSKFPNKNLKKNYCRNPDRDLRPWCFTTDPNKRWEYCDIPRCAA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .VEFSEECMHGSGENYDGKISKTMSGLECQAWDSQSPHAHGYIPSKFPNKNLKKNYCRNPDRDLRPWCFTTDPNKRWEYCDIPRCAA
-100-----110-------120-------130 GSVEKLTADAELQRLKNERHEEAELERLKSEY ||||||||||||||||||||||||||||||| .SVEKLTADAELQRLKNERHEEAELERLKSEY
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
10 | HIS | HD1 | 7.298 |
10 | HIS | HE2 | 9.569 |
16 | TYR | HH | 10.642 |
23 | THR | HG1 | 6.051 |
25 | SER | HG | 6.06 |
34 | SER | HG | 6.173 |
36 | SER | HG | 5.346 |
40 | HIS | HE2 | 10.346 |
45 | SER | HG | 4.835 |
70 | THR | HG1 | 6.205 |
71 | THR | HG1 | 6.203 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 543 | 533 | 98.2 |
13C chemical shifts | 392 | 382 | 97.4 |
15N chemical shifts | 96 | 95 | 99.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 172 | 170 | 98.8 |
13C chemical shifts | 174 | 172 | 98.9 |
15N chemical shifts | 80 | 79 | 98.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 371 | 363 | 97.8 |
13C chemical shifts | 218 | 210 | 96.3 |
15N chemical shifts | 16 | 16 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 23 | 21 | 91.3 |
13C chemical shifts | 23 | 21 | 91.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 59 | 55 | 93.2 |
13C chemical shifts | 56 | 51 | 91.1 |
15N chemical shifts | 3 | 3 | 100.0 |
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
105 | THR | HG1 | 4.775 |
118 | HIS | HD1 | 6.568 |
118 | HIS | HE2 | 7.538 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 201 | 194 | 96.5 |
13C chemical shifts | 143 | 141 | 98.6 |
15N chemical shifts | 37 | 33 | 89.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 65 | 60 | 92.3 |
13C chemical shifts | 64 | 62 | 96.9 |
15N chemical shifts | 32 | 29 | 90.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 136 | 134 | 98.5 |
13C chemical shifts | 79 | 79 | 100.0 |
15N chemical shifts | 5 | 4 | 80.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 16 | 16 | 100.0 |
13C chemical shifts | 16 | 16 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 6 | 6 | 100.0 |
13C chemical shifts | 6 | 6 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80------- YVEFSEECMHGSGENYDGKISKTMSGLECQAWDSQSPHAHGYIPSKFPNKNLKKNYCRNPDRDLRPWCFTTDPNKRWEYCDIPRCAA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .VEFSEECMHGSGENYDGKISKTMSGLECQAWDSQSPHAHGYIPSKFPNKNLKKNYCRNPDRDLRPWCFTTDPNKRWEYCDIPRCAA
-100-----110-------120-------130 GSVEKLTADAELQRLKNERHEEAELERLKSEY ||||||||||||||||||||||||||||||| .SVEKLTADAELQRLKNERHEEAELERLKSEY
-100-----110-------120-------130 GSVEKLTADAELQRLKNERHEEAELERLKSEY ||||||||||||||||||||| .......ADAELQRLKNERHEEAELERL -100-----110-------120------
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80------- YVEFSEECMHGSGENYDGKISKTMSGLECQAWDSQSPHAHGYIPSKFPNKNLKKNYCRNPDRDLRPWCFTTDPNKRWEYCDIPRCAA ||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||| ......ECMHGSGENYDGKISKTMSGLECQAWDSQSP...GYIPSKFPNKNLKKNYCRNPDRDLRPWCFTTDPNKRWEYCDIPRCA --------10--------20--------30--------40--------50--------60--------70--------80------
-100-----110-------120-------130 GSVEKLTADAELQRLKNERHEEAELERLKSEY |||||||||||||||||||||||| ......TADAELQRLKNERHEEAELERLKS -100-----110-------120--------