FMODB ID: P728K
Calculation Name: 1L2Y-A-MD4-89000ps
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 | -55357.659827 |
---|---|
FMO2-HF: Nuclear repulsion | 47918.674393 |
FMO2-HF: Total energy | -7438.985434 |
FMO2-MP2: Total energy | -7461.350568 |
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. |
20.414 | 22.377 | 11.985 | -4.943 | -9.006 | 0.022 |
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 | 0.084 | 0.038 | 2.638 | 3.752 | 6.360 | 1.720 | -1.405 | -2.923 | 0.012 | |
4 | 4 | ILE | 0 | 0.028 | 0.008 | 1.960 | -8.256 | -9.433 | 10.239 | -3.298 | -5.764 | 0.009 | |
5 | 5 | GLN | 0 | -0.035 | -0.004 | 3.765 | 1.422 | 1.954 | 0.026 | -0.240 | -0.319 | 0.001 | |
6 | 6 | TRP | 0 | 0.013 | -0.018 | 5.452 | 3.383 | 3.383 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.017 | 0.012 | 6.030 | 2.574 | 2.574 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.897 | 0.942 | 7.028 | 36.502 | 36.502 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.828 | -0.897 | 9.596 | -26.473 | -26.473 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.056 | 0.033 | 11.450 | 1.686 | 1.686 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.013 | -0.011 | 10.518 | 1.236 | 1.236 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | 0.006 | 0.001 | 11.553 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.106 | -0.061 | 14.525 | 0.588 | 0.588 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | 0.053 | 0.030 | 12.594 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | -0.004 | 0.024 | 14.708 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.782 | 0.867 | 8.921 | 28.009 | 28.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.053 | 0.034 | 13.474 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.060 | -0.033 | 9.209 | -1.427 | -1.427 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.050 | -0.029 | 5.658 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.933 | -0.947 | 8.862 | -23.231 | -23.231 | 0.000 | 0.000 | 0.000 | 0.000 |