Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_7125_2m6z.nef |
Input source #2: Coordindates | 2m6z.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 | Error |
Disulfide bonds
None
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 (Ã…) |
---|
4:92:HIS:NE2 | 5:4:HEC:FE | unknown | unknown | n/a |
3:92:HIS:NE2 | 5:2:HEC:FE | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|
E | 1 | HEC | HEME C | None |
E | 2 | HEC | HEME C | None |
E | 3 | HEC | HEME C | None |
E | 4 | HEC | HEME C | None |
Sequence alignments
- Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL
-------110-------120-------130-------140-
LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
|||||||||||||||||||||||||||||||||||||||||
LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP
-------110-------120-------130-------140------
ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
||||||||||||||||||||||||||||||||||||||||||||||
ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
Entity_assembly_ID (NMR): C vs Auth_asym_ID (model): C--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL
-------110-------120-------130-------140-
LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
|||||||||||||||||||||||||||||||||||||||||
LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
Entity_assembly_ID (NMR): D vs Auth_asym_ID (model): D--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP
-------110-------120-------130-------140------
ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
||||||||||||||||||||||||||||||||||||||||||||||
ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|
A | A | 141 | 0 | 0 | 100.0 |
B | B | 146 | 0 | 0 | 100.0 |
C | C | 141 | 0 | 0 | 100.0 |
D | D | 146 | 0 | 0 | 100.0 |
Content subtype: combined_7125_2m6z.nef
# | Content subtype | Saveframe | Status | # of rows (sets) | Experiment type | Sequence coverage (%) |
---|
1 | Covalent bonds | assembly | OK | 2 | | No information |
1 | Assigned chemical shifts | chem_shift_list_1 | Error | 1824 | | No information |
1 | Distance restraints | CNS/XPLOR_distance_constraints_2 | Warning | 9408 (1) | noe | 97.2 (chain: A, length: 141), 100.0 (chain: B, length: 146), 97.2 (chain: C, length: 141), 100.0 (chain: D, length: 146) |
2 | Distance restraints | CNS/XPLOR_distance_constraints_3 | Error | 472 (1) | hbond | No information |
1 | Dihedral angle restraints | CNS/XPLOR_dihedral_5 | OK | 840 (840) | . | 82.3 (chain: A, length: 141), 84.9 (chain: B, length: 146), 82.3 (chain: C, length: 141), 84.9 (chain: D, length: 146) |
1 | RDC restraints | CNS/XPLOR_dipolar_coupling_4 | OK | 242 (242) | . | 41.1 (chain: A, length: 141), 43.2 (chain: B, length: 146), 41.1 (chain: C, length: 141), 43.2 (chain: D, length: 146) |
Assigned chemical shifts
- Saveframe: chem_shift_list_1
Covalent bonds
- Saveframe: assembly
Distance restraints
- Saveframe: CNS/XPLOR_distance_constraints_2
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP
-------110-------120-------130-------140------
ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
||||||||||||||||||||||||||||||||||||||||||||||
ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
- Entity_assembly_ID: C, Chain length: 141, Sequence coverage: 97.2%
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL
||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||
VLS.ADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVD.VNFKL
-------110-------120-------130-------140-
LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
|||||||||||||||||||||||||||||||||||||| |
LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTS..R
- Entity_assembly_ID: D, Chain length: 146, Sequence coverage: 100.0%
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP
-------110-------120-------130-------140------
ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
||||||||||||||||||||||||||||||||||||||||||||||
ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
- Total number of restraints: 9370
- Intra-residue restraints, i = j : 4071
- Sequential restraints, | i - j | = 1 : 2072
- Backbone-backbone: 934
- Backbone-side chain: 988
- Side chain-side chain: 150
- Medium range restraints, 1 < | i - j | < 5 : 1625
- Backbone-backbone: 572
- Backbone-side chain: 592
- Side chain-side chain: 461
- Long range restraints, | i - j | >= 5 : 1366
- Symmetric restraints: 236
- Weight of restraints: 1.0 (9370)
- Intra-residue restraints, i = j : 1.0 (4071)
- Sequential restraints, | i - j | = 1 : 1.0 (2072)
- Backbone-backbone: 1.0 (934)
- Backbone-side chain: 1.0 (988)
- Side chain-side chain: 1.0 (150)
- Medium range restraints, 1 < | i - j | < 5 : 1.0 (1625)
- Backbone-backbone: 1.0 (572)
- Backbone-side chain: 1.0 (592)
- Side chain-side chain: 1.0 (461)
- Long range restraints, | i - j | >= 5 : 1.0 (1366)
- Symmetric restraints: 1.0 (236)
- Potential type of restraints: square-well-parabolic (9370)
- Intra-residue restraints, i = j : square-well-parabolic (4071)
- Sequential restraints, | i - j | = 1 : square-well-parabolic (2072)
- Backbone-backbone: square-well-parabolic (934)
- Backbone-side chain: square-well-parabolic (988)
- Side chain-side chain: square-well-parabolic (150)
- Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (1625)
- Backbone-backbone: square-well-parabolic (572)
- Backbone-side chain: square-well-parabolic (592)
- Side chain-side chain: square-well-parabolic (461)
- Long range restraints, | i - j | >= 5 : square-well-parabolic (1366)
- Symmetric restraints: square-well-parabolic (236)
- Range of distance target values: 2.25, 5.8 (Ã…)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
- Chain_ID: A
- Chain_ID: B
- Chain_ID: C
- Chain_ID: D
- Chain_ID: E
None
- Distance restraints on contact map
- Chain_ID_1: A - Chain_ID_2: A
- Chain_ID_1: B - Chain_ID_2: B
- Chain_ID_1: C - Chain_ID_2: C
- Chain_ID_1: D - Chain_ID_2: D
- Chain_ID_1: A - Chain_ID_2: B
- Chain_ID_1: A - Chain_ID_2: C
None
- Chain_ID_1: A - Chain_ID_2: D
- Chain_ID_1: B - Chain_ID_2: C
- Chain_ID_1: B - Chain_ID_2: D
None
- Chain_ID_1: C - Chain_ID_2: D
- Saveframe: CNS/XPLOR_distance_constraints_3
- Status: Error
- Experiment type: hbond
- Total number of restraints: 472
- Total hydrogen bond restraints: 472
- Weight of restraints: 1.0 (472)
- Total hydrogen bond restraints: 1.0 (472)
- O...H-x: 1.0 (236)
- O...h-N: 1.0 (236)
- Potential type of restraints: square-well-parabolic (472)
- Total hydrogen bond restraints: square-well-parabolic (472)
- O...H-x: square-well-parabolic (236)
- O...h-N: square-well-parabolic (236)
- Range of distance target values: 2.0, 2.75 (Ã…)
- Histogram of distance target values
- Distance restraints per residue
- Chain_ID: A
- Chain_ID: B
None - Chain_ID: C
- Chain_ID: D
- Chain_ID: E
None
- Distance restraints on contact map
Dihedral angle restraints
- Saveframe: CNS/XPLOR_dihedral_5
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP
|||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||| |||||||||||| |||
....PEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFF......STPDAVMGNPKVKAHGKKVLGAFSDGLAH......TFATLSELHCDK..VDP
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
-------110-------120-------130-------140------
ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
|||||||||||||||||| ||||||||||||||||||||||||
ENFRLLGNVLVCVLAHHF...FTPPVQAAYQKVVAGVANALAHKY
-------110-------120-------130-------140-----
- Entity_assembly_ID: C, Chain length: 141, Sequence coverage: 82.3%
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL
|||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||| ||||||||||| ||||||||
...PADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYF.......GSAQVKGHGKKVADALTNAVAH......ALSALSDLHAH...VDPVNFKL
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
-------110-------120-------130-------140-
LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
||||||||||||| ||||||||||||||||||||||
LSHCLLVTLAAHL...FTPAVHASLDKFLASVSTVLTS
-------110-------120-------130--------
- Entity_assembly_ID: D, Chain length: 146, Sequence coverage: 84.9%
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP
|||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||| |||||||||||| |||
....PEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFF......STPDAVMGNPKVKAHGKKVLGAFSDGLAH......TFATLSELHCDK..VDP
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
-------110-------120-------130-------140------
ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
|||||||||||||||||| ||||||||||||||||||||||||
ENFRLLGNVLVCVLAHHF...FTPPVQAAYQKVVAGVANALAHKY
-------110-------120-------130-------140-----
- Total number of restraints: 840
- Phi angle constraints: 416
- Psi angle constraints: 424
- Total number of restraints per polymer type: 840
- Weight of restraints: 1.0 (840)
- Phi angle constraints: 1.0 (416)
- Psi angle constraints: 1.0 (424)
- Potential type of restraints: square-well-parabolic (840)
- Phi angle constraints: square-well-parabolic (416)
- Psi angle constraints: square-well-parabolic (424)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
- Chain_ID: A
- Chain_ID: B
- Chain_ID: C
- Chain_ID: D
RDC restraints
- Saveframe: CNS/XPLOR_dipolar_coupling_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
- Entity_assembly_ID: A, Chain length: 141, Sequence coverage: 41.1%
- Entity_assembly_ID: B, Chain length: 146, Sequence coverage: 43.2%
- Entity_assembly_ID: C, Chain length: 141, Sequence coverage: 41.1%
- Entity_assembly_ID: D, Chain length: 146, Sequence coverage: 43.2%
- Total number of restraints: 242
- Potential type of restraints: undefined (242)
- H-N bond vectors: undefined (242)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue