FMODB ID: N18LQ
Calculation Name: 2C1T-C-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2C1T
Chain ID: C
UniProt ID: Q02821
Base Structure: X-ray
Registration Date: 2023-03-13
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 | 36 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -101826.58692 |
---|---|
FMO2-HF: Nuclear repulsion | 87125.108294 |
FMO2-HF: Total energy | -14701.478626 |
FMO2-MP2: Total energy | -14743.055246 |
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(C:2:ALA)
Summations of interaction energy for
fragment #1(C:2:ALA)
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. |
-0.37 | 1.163 | 0.014 | -0.833 | -0.714 | 0 |
Interaction energy analysis for fragmet #1(C:2:ALA)
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 | C | 4 | ARG | 1 | 0.965 | 0.976 | 3.359 | -0.647 | 0.886 | 0.014 | -0.833 | -0.714 | 0.000 |
4 | C | 5 | VAL | 0 | 0.028 | 0.024 | 6.025 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | C | 6 | ALA | 0 | -0.007 | -0.008 | 9.080 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | C | 7 | ASP | -1 | -0.921 | -0.962 | 12.208 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 8 | ALA | 0 | -0.004 | 0.000 | 13.890 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 9 | GLN | 0 | -0.033 | -0.009 | 16.603 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 10 | ILE | 0 | -0.009 | 0.006 | 18.187 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 11 | GLN | 0 | -0.002 | -0.021 | 20.831 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 12 | ARG | 1 | 0.886 | 0.939 | 24.208 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 13 | GLU | -1 | -0.865 | -0.928 | 27.553 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | C | 14 | THR | 0 | -0.017 | -0.014 | 25.138 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 15 | TYR | 0 | -0.042 | -0.018 | 21.478 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 16 | ASP | -1 | -0.859 | -0.919 | 25.891 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 17 | SER | 0 | -0.043 | -0.034 | 25.904 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 18 | ASN | 0 | -0.041 | -0.004 | 26.962 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 28 | THR | 0 | 0.052 | 0.000 | 20.118 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 29 | LYS | 1 | 0.905 | 0.968 | 23.319 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 30 | VAL | 0 | 0.073 | 0.051 | 23.800 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 31 | ALA | 0 | -0.028 | -0.024 | 25.704 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 32 | SER | 0 | 0.001 | -0.023 | 27.145 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 33 | SER | 0 | 0.026 | 0.033 | 30.322 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 34 | ALA | 0 | 0.084 | 0.039 | 31.559 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 35 | VAL | 0 | -0.055 | -0.046 | 26.375 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 36 | MET | 0 | -0.026 | -0.030 | 27.908 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 37 | ASN | 0 | 0.057 | 0.052 | 30.625 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 38 | ARG | 1 | 0.975 | 1.005 | 27.398 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 39 | ARG | 1 | 0.943 | 0.952 | 23.343 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 40 | LYS | 1 | 0.993 | 1.007 | 28.029 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 41 | ILE | 0 | 0.006 | 0.004 | 27.505 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 42 | ALA | 0 | -0.006 | 0.002 | 26.840 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 43 | MET | 0 | 0.007 | -0.004 | 28.678 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 44 | PRO | 0 | 0.001 | -0.006 | 29.548 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 45 | LYS | 1 | 1.024 | 1.034 | 30.686 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 46 | ARG | 1 | 0.969 | 0.985 | 31.578 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |