FMODB ID: XR1K8
Calculation Name: 1L2Y-A-NMR6-Model31
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 | -54249.612043 |
---|---|
FMO2-HF: Nuclear repulsion | 46810.125293 |
FMO2-HF: Total energy | -7439.48675 |
FMO2-MP2: Total energy | -7461.772785 |
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. |
1.417 | 5.473 | 0.033 | -1.684 | -2.405 | -0.003 |
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 | 0.068 | 0.034 | 3.032 | 7.712 | 11.337 | 0.035 | -1.625 | -2.035 | -0.003 |
4 | A | 4 | ILE | 0 | 0.020 | 0.019 | 4.391 | 6.897 | 7.146 | -0.001 | -0.048 | -0.200 | 0.000 |
5 | A | 5 | GLN | 0 | 0.003 | -0.007 | 6.340 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | TRP | 0 | 0.029 | 0.011 | 7.752 | 1.671 | 1.671 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | LEU | 0 | 0.015 | -0.008 | 8.646 | 2.714 | 2.714 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LYS | 1 | 0.890 | 0.944 | 10.778 | 23.790 | 23.790 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ASP | -1 | -0.936 | -0.955 | 12.750 | -21.316 | -21.316 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLY | 0 | 0.023 | 0.027 | 14.043 | 1.389 | 1.389 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.014 | 0.026 | 12.112 | 0.819 | 0.819 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PRO | 0 | -0.031 | -0.026 | 13.082 | 0.458 | 0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | SER | 0 | -0.095 | -0.059 | 15.569 | 0.995 | 0.995 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | SER | 0 | 0.068 | 0.030 | 14.774 | 0.981 | 0.981 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.029 | 0.001 | 16.922 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ARG | 1 | 0.928 | 0.960 | 11.236 | 21.277 | 21.277 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | PRO | 0 | 0.037 | 0.025 | 12.127 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | PRO | 0 | -0.001 | 0.000 | 8.815 | -1.145 | -1.145 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PRO | 0 | -0.072 | -0.027 | 4.564 | 0.372 | 0.554 | -0.001 | -0.011 | -0.170 | 0.000 |
20 | A | 20 | SER | -1 | -0.931 | -0.966 | 5.404 | -44.937 | -44.937 | 0.000 | 0.000 | 0.000 | 0.000 |