FMODB ID: GN171
Calculation Name: 1G3J-D-Xray372
Preferred Name: Catenin beta-1
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 1G3J
Chain ID: D
ChEMBL ID: CHEMBL5866
UniProt ID: P35222
Base Structure: X-ray
Registration Date: 2023-06-20
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 | OptH |
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 | 34 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -83224.607852 |
---|---|
FMO2-HF: Nuclear repulsion | 70530.331028 |
FMO2-HF: Total energy | -12694.276824 |
FMO2-MP2: Total energy | -12731.592409 |
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(D:2:PRO)
Summations of interaction energy for
fragment #1(D:2:PRO)
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. |
1.647987302178E-17 | 2.456 | -0.034 | -1.336 | -1.086 | 0.001 |
Interaction energy analysis for fragmet #1(D:2:PRO)
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 | D | 4 | LEU | 0 | 0.010 | 0.012 | 3.795 | 0.246 | 2.702 | -0.034 | -1.336 | -1.086 | 0.001 |
4 | D | 5 | ASN | 0 | -0.057 | -0.024 | 6.589 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | D | 6 | SER | 0 | -0.017 | -0.009 | 8.667 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | D | 7 | GLY | 0 | 0.015 | 0.022 | 11.269 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | D | 8 | GLY | 0 | -0.023 | -0.024 | 12.148 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | D | 9 | GLY | 0 | 0.001 | -0.009 | 12.874 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | D | 10 | ASP | -1 | -0.834 | -0.904 | 14.249 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | D | 11 | GLU | -1 | -0.975 | -0.988 | 16.745 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | D | 12 | LEU | 0 | -0.110 | -0.053 | 19.850 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | D | 13 | GLY | 0 | -0.038 | -0.013 | 20.194 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | D | 14 | ALA | 0 | -0.053 | -0.031 | 17.833 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | D | 15 | ASN | 0 | -0.004 | -0.006 | 13.911 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | D | 16 | ASP | -1 | -0.909 | -0.938 | 17.888 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | D | 17 | GLU | -1 | -0.890 | -0.975 | 16.031 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | D | 18 | LEU | 0 | -0.064 | -0.028 | 19.803 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | D | 19 | ILE | 0 | 0.038 | 0.027 | 20.830 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | D | 20 | ARG | 1 | 0.896 | 0.928 | 18.671 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | D | 21 | PHE | 0 | 0.037 | 0.019 | 23.901 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | D | 22 | LYS | 1 | 0.906 | 0.938 | 23.814 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | D | 23 | ASP | -1 | -0.945 | -0.962 | 28.848 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | D | 24 | GLU | -1 | -0.960 | -0.960 | 32.226 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | D | 40 | ASP | -1 | -0.914 | -0.964 | 52.295 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | D | 41 | LEU | 0 | 0.053 | 0.015 | 51.459 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | D | 42 | ALA | 0 | -0.067 | -0.041 | 55.835 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | D | 43 | ASP | -1 | -0.842 | -0.929 | 59.231 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | D | 44 | VAL | 0 | -0.005 | 0.000 | 55.926 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | D | 45 | LYS | 1 | 0.944 | 0.960 | 56.148 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | D | 46 | SER | 0 | -0.019 | 0.006 | 59.933 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | D | 47 | SER | 0 | 0.015 | -0.004 | 62.634 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | D | 48 | LEU | 0 | -0.078 | -0.017 | 58.674 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | D | 49 | VAL | 0 | -0.067 | -0.023 | 62.632 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | D | 50 | ASN | 0 | -0.019 | -0.003 | 65.170 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |