FMODB ID: 4NYNN
Calculation Name: 1L2Y-A-MD57-62700ps
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 | -24546.611344 |
---|---|
FMO2-HF: Nuclear repulsion | 19944.369769 |
FMO2-HF: Total energy | -4602.241575 |
FMO2-MP2: Total energy | -4615.670948 |
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. |
-98.122 | -92.396 | 18.838 | -10.863 | -13.703 | -0.132 |
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 | 0.025 | 0.015 | 2.410 | -7.132 | -5.312 | 2.488 | -1.774 | -2.535 | -0.016 | |
4 | 4 | GLN | 0 | -0.053 | -0.030 | 4.521 | 5.621 | 5.794 | -0.001 | -0.008 | -0.164 | 0.000 | |
5 | 5 | GLN | 0 | -0.007 | -0.033 | 6.248 | -2.645 | -2.645 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.011 | 0.004 | 3.781 | 2.505 | 3.218 | 0.019 | -0.164 | -0.568 | 0.000 | |
7 | 7 | GLN | 0 | 0.063 | 0.065 | 3.020 | 1.028 | 3.596 | 0.536 | -1.235 | -1.869 | -0.011 | |
8 | 8 | GLN | 0 | 0.043 | -0.008 | 1.808 | -51.911 | -50.948 | 15.788 | -8.644 | -8.107 | -0.103 | |
9 | 9 | GLN | 0 | -0.034 | -0.027 | 2.999 | -1.370 | -2.000 | 0.009 | 0.995 | -0.374 | -0.002 | |
10 | 10 | GLN | -1 | -0.913 | -0.946 | 4.203 | -44.218 | -44.099 | -0.001 | -0.033 | -0.086 | 0.000 |