FMODB ID: XQYZY
Calculation Name: 1L2Y-A-MD4-74100ps
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 | -55336.862714 |
---|---|
FMO2-HF: Nuclear repulsion | 47897.765905 |
FMO2-HF: Total energy | -7439.096809 |
FMO2-MP2: Total energy | -7461.442794 |
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. |
12.055 | 16.444 | 5.268 | -3.551 | -6.107 | 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 | 0.117 | 0.051 | 2.105 | -1.499 | 1.264 | 4.968 | -3.186 | -4.546 | 0.018 | |
4 | 4 | ILE | 0 | -0.030 | -0.023 | 2.758 | 1.590 | 2.870 | 0.302 | -0.333 | -1.249 | 0.003 | |
5 | 5 | GLN | 0 | 0.059 | 0.031 | 4.565 | 3.392 | 3.533 | 0.000 | -0.027 | -0.113 | 0.000 | |
6 | 6 | TRP | 0 | -0.038 | -0.004 | 6.724 | 2.863 | 2.863 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.046 | 0.024 | 5.235 | 2.532 | 2.532 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.844 | 0.923 | 8.460 | 32.072 | 32.072 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.785 | -0.855 | 10.619 | -21.343 | -21.343 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.036 | 0.018 | 11.798 | 1.381 | 1.381 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.013 | -0.012 | 10.430 | 0.829 | 0.829 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.082 | -0.049 | 11.201 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.011 | -0.005 | 14.548 | 0.979 | 0.979 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.017 | 0.009 | 12.589 | 0.522 | 0.522 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | -0.007 | 0.005 | 14.991 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.824 | 0.876 | 10.106 | 23.826 | 23.826 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | -0.006 | 0.003 | 12.820 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | 0.023 | 0.016 | 8.370 | -1.066 | -1.066 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.128 | -0.068 | 4.887 | 0.382 | 0.402 | -0.001 | -0.003 | -0.016 | 0.000 | |
20 | 20 | SER | -1 | -0.884 | -0.933 | 5.597 | -34.360 | -34.175 | -0.001 | -0.002 | -0.183 | 0.000 |