FMODB ID: PK3Q3
Calculation Name: 1L2Y-A-MD4-27900ps
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 | -55028.699355 |
---|---|
FMO2-HF: Nuclear repulsion | 47589.79386 |
FMO2-HF: Total energy | -7438.905495 |
FMO2-MP2: Total energy | -7461.258822 |
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. |
30.269 | 37.257 | 1.697 | -2.963 | -5.722 | 0.01 |
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 | 0.132 | 0.077 | 2.758 | -0.279 | 2.892 | 0.600 | -1.378 | -2.393 | 0.001 | |
4 | 4 | ILE | 0 | -0.028 | -0.010 | 2.621 | -4.650 | -1.684 | 1.097 | -1.213 | -2.850 | 0.009 | |
5 | 5 | GLN | 0 | -0.015 | -0.023 | 3.951 | 3.810 | 4.566 | 0.001 | -0.370 | -0.387 | 0.000 | |
6 | 6 | TRP | 0 | 0.065 | 0.049 | 5.430 | 3.710 | 3.710 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.015 | 0.008 | 6.602 | 2.146 | 2.146 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.887 | 0.921 | 6.642 | 38.635 | 38.635 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.862 | -0.915 | 9.714 | -22.394 | -22.394 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | -0.013 | 0.006 | 11.524 | 1.658 | 1.658 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.008 | -0.022 | 11.355 | 1.433 | 1.433 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.042 | -0.031 | 12.271 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.009 | 0.001 | 15.625 | 0.927 | 0.927 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.050 | -0.003 | 12.824 | 0.724 | 0.724 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.027 | 0.009 | 15.016 | 0.858 | 0.858 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.870 | 0.931 | 9.401 | 26.969 | 26.969 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.033 | 0.045 | 13.137 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | 0.033 | -0.004 | 9.127 | -1.898 | -1.898 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.142 | -0.091 | 5.129 | -0.318 | -0.223 | -0.001 | -0.002 | -0.092 | 0.000 | |
20 | 20 | SER | -1 | -0.875 | -0.920 | 8.405 | -21.320 | -21.320 | 0.000 | 0.000 | 0.000 | 0.000 |