![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 49Q8N
Calculation Name: 5UA4-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5UA4
Chain ID: B
UniProt ID: P42485
Base Structure: X-ray
Registration Date: 2023-06-22
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 | OptAll |
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 | 32 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -102065.837143 |
---|---|
FMO2-HF: Nuclear repulsion | 89405.926709 |
FMO2-HF: Total energy | -12659.910434 |
FMO2-MP2: Total energy | -12696.688427 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F026612/ligand_interaction/ligand_F026612.png)
Ligand Interaction
![ligand interaction](./Kdata/F026612/ligand_interaction/ligand_interaction_F026612.png)
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(B:26:SER)
Summations of interaction energy for
fragment #1(B:26:SER)
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. |
-5.438 | -2.418 | 0.471 | -1.38 | -2.111 | 0.002 |
Interaction energy analysis for fragmet #1(B:26:SER)
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 | B | 28 | GLU | -1 | -0.724 | -0.849 | 3.676 | -0.860 | 1.154 | 0.013 | -0.922 | -1.105 | 0.003 |
4 | B | 29 | ALA | 0 | -0.036 | -0.021 | 2.637 | -1.986 | -1.334 | 0.458 | -0.314 | -0.796 | -0.001 |
5 | B | 30 | VAL | 0 | 0.007 | 0.005 | 4.092 | -0.463 | -0.109 | 0.000 | -0.144 | -0.210 | 0.000 |
6 | B | 31 | ILE | 0 | 0.017 | 0.016 | 6.161 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 32 | ARG | 1 | 0.847 | 0.896 | 7.552 | -1.864 | -1.864 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 33 | ASP | -1 | -0.829 | -0.902 | 8.066 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 34 | ILE | 0 | 0.000 | 0.001 | 9.844 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 35 | ALA | 0 | 0.026 | 0.010 | 11.875 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 36 | ARG | 1 | 0.807 | 0.901 | 11.958 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 37 | HIS | 0 | -0.015 | -0.022 | 12.109 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 38 | LEU | 0 | 0.016 | 0.004 | 15.930 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 39 | ALA | 0 | 0.019 | 0.020 | 17.306 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 40 | ARG | 1 | 0.925 | 0.964 | 16.585 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 41 | ILE | 0 | -0.011 | -0.002 | 19.351 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 42 | GLY | 0 | 0.056 | 0.029 | 21.714 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 43 | ASP | -1 | -0.841 | -0.925 | 21.984 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 44 | ARG | 1 | 0.809 | 0.902 | 22.488 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 45 | MET | 0 | -0.079 | -0.027 | 26.279 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 46 | GLU | -1 | -0.911 | -0.950 | 27.221 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 47 | TYR | 0 | -0.035 | -0.027 | 25.457 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 48 | GLY | 0 | -0.006 | 0.015 | 29.818 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 49 | ILE | 0 | -0.088 | -0.054 | 26.049 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 50 | ARG | 1 | 0.958 | 0.985 | 28.764 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 51 | PRO | 0 | 0.001 | -0.005 | 28.374 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 52 | GLY | 0 | 0.024 | 0.002 | 28.708 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 53 | LEU | 0 | -0.034 | -0.002 | 29.216 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 54 | VAL | 0 | 0.016 | -0.006 | 32.248 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 55 | ASP | -1 | -0.901 | -0.943 | 35.123 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 56 | SER | 0 | -0.058 | -0.029 | 37.906 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 57 | LEU | 0 | -0.034 | -0.005 | 41.313 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |