FMODB ID: P22ZR
Calculation Name: 1L2Y-A-MD4-48400ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1L2Y
Chain ID: A
Base Structure: MD
Registration Date: 2018-03-06
Reference:
Modeling method
Optimization | BaseStructure_original |
---|---|
Restraint | BaseStructure_original |
Protonation | BaseStructure_original |
Complement | BaseStructure_original |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20171117 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 20 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -54324.112109 |
---|---|
FMO2-HF: Nuclear repulsion | 46885.146716 |
FMO2-HF: Total energy | -7438.965393 |
FMO2-MP2: Total energy | -7461.283371 |
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:ASN)
Summations of interaction energy for
fragment #1(:1:ASN)
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. |
12.905 | 18.996 | 3.62 | -3.417 | -6.293 | 0.021 |
Interaction energy analysis for fragmet #1(:1:ASN)
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 | TYR | 0 | 0.067 | 0.066 | 2.280 | -3.102 | 1.532 | 3.550 | -3.102 | -5.082 | 0.021 | |
4 | 4 | ILE | 0 | -0.010 | -0.022 | 3.194 | 3.364 | 4.619 | 0.072 | -0.302 | -1.024 | 0.000 | |
5 | 5 | GLN | 0 | 0.012 | -0.011 | 5.241 | 1.065 | 1.167 | -0.001 | -0.011 | -0.090 | 0.000 | |
6 | 6 | TRP | 0 | 0.048 | 0.040 | 7.044 | 2.473 | 2.473 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.039 | -0.041 | 7.784 | 2.675 | 2.675 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.896 | 0.943 | 9.323 | 31.472 | 31.472 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.917 | -0.955 | 11.286 | -19.370 | -19.370 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.001 | 0.026 | 13.351 | 1.522 | 1.522 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.024 | 0.012 | 11.239 | 0.801 | 0.801 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.037 | -0.023 | 12.208 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.031 | -0.011 | 14.552 | 1.327 | 1.327 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.025 | 0.014 | 13.199 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.008 | -0.018 | 15.826 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.912 | 0.953 | 13.465 | 20.520 | 20.520 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.021 | 0.018 | 13.075 | -0.509 | -0.509 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | 0.024 | 0.002 | 8.456 | -0.846 | -0.846 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.082 | -0.033 | 4.824 | 0.686 | 0.786 | -0.001 | -0.002 | -0.097 | 0.000 | |
20 | 20 | SER | -1 | -0.928 | -0.947 | 6.422 | -30.194 | -30.194 | 0.000 | 0.000 | 0.000 | 0.000 |