FMODB ID: 538VZ
Calculation Name: 1YOD-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1YOD
Chain ID: A
Base Structure: X-ray
Registration Date: 2023-06-19
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 30 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -111506.266275 |
---|---|
FMO2-HF: Nuclear repulsion | 98028.758918 |
FMO2-HF: Total energy | -13477.507357 |
FMO2-MP2: Total energy | -13514.696006 |
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:22:GLN)
Summations of interaction energy for
fragment #1(A:22:GLN)
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. |
-3.096 | 0.302 | 0.066 | -1.324 | -2.14 | 0.002 |
Interaction energy analysis for fragmet #1(A:22:GLN)
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 | 24 | ALA | 0 | 0.009 | 0.012 | 3.491 | -2.142 | 0.034 | -0.002 | -0.963 | -1.211 | 0.001 |
4 | A | 25 | ARG | 1 | 0.983 | 0.991 | 3.107 | -2.275 | -1.482 | 0.069 | -0.212 | -0.650 | 0.001 |
5 | A | 26 | GLN | 0 | 0.002 | 0.001 | 4.204 | 0.505 | 0.934 | -0.001 | -0.149 | -0.279 | 0.000 |
6 | A | 27 | ASN | 0 | 0.016 | -0.007 | 6.123 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 28 | LEU | 0 | 0.023 | 0.014 | 8.159 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 29 | GLN | 0 | 0.018 | 0.008 | 8.630 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 30 | ASN | 0 | 0.028 | 0.015 | 9.597 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 31 | LEU | 0 | -0.016 | -0.005 | 12.289 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 32 | TYR | 0 | 0.001 | 0.004 | 13.241 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 33 | ILE | 0 | 0.071 | 0.032 | 13.202 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 34 | ASN | 0 | -0.052 | -0.023 | 16.190 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 35 | ARG | 1 | 0.876 | 0.933 | 17.922 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 36 | CYS | 0 | 0.000 | -0.007 | 18.137 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 37 | LEU | 0 | 0.021 | 0.012 | 19.337 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 38 | ARG | 1 | 0.930 | 0.967 | 22.173 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 39 | GLU | -1 | -0.853 | -0.923 | 23.287 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 40 | ILE | 0 | 0.096 | 0.060 | 23.287 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 41 | CYS | 0 | -0.091 | -0.051 | 25.752 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 42 | GLN | 0 | -0.099 | -0.068 | 28.253 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 43 | GLU | -1 | -0.815 | -0.905 | 28.392 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 44 | LEU | 0 | -0.019 | -0.017 | 29.306 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 45 | LYS | 1 | 0.800 | 0.892 | 30.201 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 46 | GLU | -1 | -0.827 | -0.893 | 34.061 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 47 | ILE | 0 | 0.020 | 0.008 | 33.882 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 48 | ARG | 1 | 0.906 | 0.944 | 33.889 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 49 | ALA | 0 | -0.035 | -0.007 | 38.605 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 50 | MET | 0 | -0.038 | -0.022 | 38.148 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 51 | LEU | 0 | -0.077 | -0.009 | 39.621 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |