FMODB ID: P9YQ2
Calculation Name: 1L2Y-A-NMR6-Model19
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1L2Y
Chain ID: A
Base Structure: NMR
Registration Date: 2018-02-27
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20180117 |
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 | -54897.459583 |
---|---|
FMO2-HF: Nuclear repulsion | 47457.957998 |
FMO2-HF: Total energy | -7439.501585 |
FMO2-MP2: Total energy | -7461.813692 |
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(A:1:ASN)
Summations of interaction energy for
fragment #1(A: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. |
-33.705 | -30.016 | 5.719 | -4.453 | -4.955 | -0.039 |
Interaction energy analysis for fragmet #1(A: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 | A | 3 | TYR | 0 | 0.067 | 0.049 | 3.394 | 9.892 | 12.819 | 0.019 | -1.387 | -1.560 | -0.003 |
4 | A | 4 | ILE | 0 | 0.040 | 0.021 | 4.864 | 5.812 | 5.812 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | GLN | 0 | 0.009 | -0.012 | 7.022 | 4.675 | 4.675 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | TRP | 0 | -0.009 | 0.002 | 7.794 | 1.374 | 1.374 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | LEU | 0 | 0.018 | -0.003 | 9.409 | 2.705 | 2.705 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LYS | 1 | 0.859 | 0.927 | 10.791 | 24.143 | 24.143 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ASP | -1 | -0.901 | -0.884 | 12.825 | -19.316 | -19.316 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLY | 0 | 0.089 | 0.052 | 14.252 | 1.426 | 1.426 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | -0.008 | -0.006 | 11.965 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PRO | 0 | -0.027 | -0.032 | 13.006 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | SER | 0 | -0.060 | -0.018 | 15.126 | 1.135 | 1.135 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | SER | 0 | -0.023 | -0.057 | 14.850 | 0.947 | 0.947 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.041 | -0.013 | 16.978 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ARG | 1 | 0.929 | 0.968 | 11.964 | 23.282 | 23.282 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | PRO | 0 | 0.047 | 0.032 | 11.520 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | PRO | 0 | -0.002 | -0.004 | 7.538 | -1.149 | -1.149 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PRO | 0 | -0.074 | -0.024 | 4.570 | 0.523 | 0.695 | -0.001 | -0.026 | -0.144 | 0.000 |
20 | A | 20 | SER | -1 | -0.913 | -0.965 | 2.075 | -89.662 | -89.072 | 5.701 | -3.040 | -3.251 | -0.036 |