FMODB ID: MMZ7Z
Calculation Name: 1L2Y-A-MD58-37500ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-13
Reference:
Modeling method
Optimization | BaseStructure_original |
---|---|
Restraint | BaseStructure_original |
Protonation | BaseStructure_original |
Complement | No |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 10 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -24032.929132 |
---|---|
FMO2-HF: Nuclear repulsion | 19430.819142 |
FMO2-HF: Total energy | -4602.10999 |
FMO2-MP2: Total energy | -4615.575454 |
3D Structure
Ligand structure
Ligand Interaction
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/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(:1:GLN )
Summations of interaction energy for
fragment #1(:1:GLN )
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. |
-25.642 | -18.824 | 1.513 | -2.852 | -5.482 | -0.006 |
Interaction energy analysis for fragmet #1(:1:GLN )
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | 3 | GLN | 0 | 0.141 | 0.074 | 3.034 | -4.112 | -1.853 | 0.112 | -1.011 | -1.361 | -0.006 | |
4 | 4 | GLN | 0 | -0.043 | -0.027 | 5.438 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.010 | 0.009 | 3.251 | -0.070 | 0.497 | 0.040 | -0.144 | -0.464 | 0.000 | |
6 | 6 | GLN | 0 | -0.038 | -0.036 | 2.641 | -11.376 | -7.511 | 1.305 | -1.993 | -3.178 | -0.001 | |
7 | 7 | GLN | 0 | -0.065 | -0.044 | 3.536 | 5.001 | 5.128 | 0.056 | 0.296 | -0.479 | 0.001 | |
8 | 8 | GLN | 0 | -0.034 | -0.001 | 6.362 | 3.250 | 3.250 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.048 | -0.016 | 6.788 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.911 | -0.946 | 7.821 | -18.303 | -18.303 | 0.000 | 0.000 | 0.000 | 0.000 |