FMODB ID: P7JRK
Calculation Name: 1L2Y-A-MD4-6200ps
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 | -55359.332791 |
---|---|
FMO2-HF: Nuclear repulsion | 47920.337172 |
FMO2-HF: Total energy | -7438.995618 |
FMO2-MP2: Total energy | -7461.387559 |
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. |
20.746 | 26.506 | 7.24 | -4.163 | -8.835 | 0.024 |
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 | 0.120 | 0.070 | 2.513 | 1.273 | 4.892 | 1.624 | -1.915 | -3.328 | 0.009 | |
4 | 4 | ILE | 0 | 0.001 | 0.006 | 2.178 | -3.946 | -2.262 | 5.603 | -2.050 | -5.236 | 0.014 | |
5 | 5 | GLN | 0 | -0.017 | -0.024 | 4.039 | 3.020 | 3.477 | 0.013 | -0.198 | -0.271 | 0.001 | |
6 | 6 | TRP | 0 | -0.012 | -0.004 | 5.785 | 3.088 | 3.088 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.017 | 0.006 | 6.738 | 2.464 | 2.464 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.919 | 0.959 | 8.043 | 31.141 | 31.141 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.850 | -0.907 | 9.681 | -23.993 | -23.993 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | -0.001 | -0.011 | 11.981 | 1.635 | 1.635 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.008 | -0.005 | 10.230 | 0.750 | 0.750 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.023 | -0.027 | 11.227 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.039 | -0.003 | 14.104 | 1.261 | 1.261 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.007 | 0.025 | 12.994 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | -0.027 | -0.032 | 15.158 | 0.682 | 0.682 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.862 | 0.934 | 9.377 | 27.193 | 27.193 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.029 | 0.006 | 13.934 | -0.527 | -0.527 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | 0.028 | 0.010 | 10.337 | -0.944 | -0.944 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.038 | -0.004 | 6.379 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.992 | -0.976 | 8.526 | -23.022 | -23.022 | 0.000 | 0.000 | 0.000 | 0.000 |