FMODB ID: XN16Q
Calculation Name: 1L2Y-A-MD4-29100ps
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 | -55643.270718 |
---|---|
FMO2-HF: Nuclear repulsion | 48204.240478 |
FMO2-HF: Total energy | -7439.03024 |
FMO2-MP2: Total energy | -7461.381511 |
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. |
8.184 | 5.067 | 20.661 | -7.414 | -10.128 | 0.03 |
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 | 0.094 | 0.079 | 2.053 | -0.177 | 1.078 | 7.991 | -3.864 | -5.381 | 0.013 | |
4 | 4 | ILE | 0 | 0.037 | -0.011 | 1.804 | -5.943 | -10.857 | 12.651 | -3.360 | -4.377 | 0.015 | |
5 | 5 | GLN | 0 | -0.051 | -0.019 | 3.782 | -0.090 | 0.452 | 0.019 | -0.190 | -0.370 | 0.002 | |
6 | 6 | TRP | 0 | 0.016 | 0.006 | 5.493 | 3.647 | 3.647 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.001 | 0.018 | 6.477 | 2.911 | 2.911 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.904 | 0.943 | 7.940 | 30.651 | 30.651 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.823 | -0.906 | 9.839 | -25.801 | -25.801 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | -0.006 | -0.008 | 11.398 | 1.617 | 1.617 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.017 | 0.003 | 10.604 | 1.129 | 1.129 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.051 | -0.050 | 11.603 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.069 | -0.032 | 13.930 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | 0.040 | 0.041 | 12.479 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.021 | 0.012 | 14.505 | 0.784 | 0.784 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.872 | 0.940 | 9.033 | 29.281 | 29.281 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | -0.001 | -0.011 | 12.387 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | 0.027 | 0.019 | 9.719 | -2.112 | -2.112 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.109 | -0.065 | 5.661 | -0.632 | -0.632 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.909 | -0.944 | 7.892 | -27.604 | -27.604 | 0.000 | 0.000 | 0.000 | 0.000 |