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FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2024-07-23

All entries: 37478

Number of unique PDB entries: 7783

Criteria for ID Search

ID: 2QV2

Base Structure:     X-ray     NMR     MD     ElectronMicroscopy     Docking     Others


Search Result: 3 Hits

Currently showing:  1 - 3

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  • G56V1
    FMODB ID: G56V1
    Calculation Name: 2QV2-A-Xray372
    PDB ID: 2QV2
    Chain ID: A
    UniProt ID: Q01968
    Base Structure: X-ray
    Registration Date: 2023-09-21
    Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
    Modeling method
        Optimization: MOE:Amber10:EHT
        Restraint: OptAll
        Procedure: Auto-FMO protocol ver. 2.20220422
    FMO calculation
        FMO method: FMO2-MP2/6-31G(d)
        FMO2-HF: Total energy (hartree): -125354.514465
        FMO2-MP2: Total energy (hartree): -125716.116293
    Ligand binding energy
    IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
    IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
    N/AN/AN/AN/AN/AN/A
    Hit Ligands
        Number of ligands: 0

  • Ligand Interaction

    Ligand:

  • 1N79Z
    FMODB ID: 1N79Z
    Calculation Name: 2QV2-A-Xray372
    PDB ID: 2QV2
    Chain ID: A
    UniProt ID: Q01968
    Base Structure: X-ray
    Registration Date: 2023-09-21
    Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
    Modeling method
        Optimization: MOE:Amber10:EHT
        Restraint: OptHSide
        Procedure: Auto-FMO protocol ver. 2.20220422
    FMO calculation
        FMO method: FMO2-MP2/6-31G(d)
        FMO2-HF: Total energy (hartree): -125353.42023
        FMO2-MP2: Total energy (hartree): -125715.111487
    Ligand binding energy
    IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
    IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
    N/AN/AN/AN/AN/AN/A
    Hit Ligands
        Number of ligands: 0

  • Ligand Interaction

    Ligand:

  • VQ5Y1
    FMODB ID: VQ5Y1
    Calculation Name: 2QV2-A-Xray372
    PDB ID: 2QV2
    Chain ID: A
    UniProt ID: Q01968
    Base Structure: X-ray
    Registration Date: 2023-09-21
    Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
    Modeling method
        Optimization: MOE:Amber10:EHT
        Restraint: OptH
        Procedure: Auto-FMO protocol ver. 2.20220422
    FMO calculation
        FMO method: FMO2-MP2/6-31G(d)
        FMO2-HF: Total energy (hartree): -125350.928467
        FMO2-MP2: Total energy (hartree): -125712.850156
    Ligand binding energy
    IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
    IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
    N/AN/AN/AN/AN/AN/A
    Hit Ligands
        Number of ligands: 0

  • Ligand Interaction

    Ligand:

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FMO2_MP2:Total_energy
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