FMODB ID: MMJRZ
Calculation Name: 1L2Y-A-MD58-93500ps
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 | -25123.428707 |
---|---|
FMO2-HF: Nuclear repulsion | 20521.263265 |
FMO2-HF: Total energy | -4602.165442 |
FMO2-MP2: Total energy | -4615.646564 |
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. |
-75.955 | -67.463 | 14.067 | -10.564 | -11.991 | -0.109 |
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 | 0.036 | 0.017 | 2.139 | -14.083 | -10.714 | 4.560 | -3.986 | -3.943 | -0.027 | |
4 | 4 | GLN | 0 | 0.043 | 0.017 | 5.267 | -0.433 | -0.370 | -0.001 | -0.005 | -0.056 | 0.000 | |
5 | 5 | GLN | 0 | 0.069 | 0.030 | 8.161 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.009 | 0.007 | 2.086 | -25.984 | -23.182 | 3.932 | -3.174 | -3.559 | -0.043 | |
7 | 7 | GLN | 0 | -0.047 | -0.037 | 2.988 | 4.373 | 5.804 | 0.100 | -0.452 | -1.078 | 0.000 | |
8 | 8 | GLN | 0 | -0.043 | -0.016 | 5.996 | 1.486 | 1.486 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.035 | -0.015 | 4.615 | 4.262 | 4.361 | -0.001 | -0.004 | -0.094 | 0.000 | |
10 | 10 | GLN | -1 | -0.951 | -0.952 | 1.980 | -45.358 | -44.630 | 5.477 | -2.943 | -3.261 | -0.039 |