![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: PKR93
Calculation Name: 2IC6-A-Xray13
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2IC6
Chain ID: A
UniProt ID: Q89462
Base Structure: X-ray
Registration Date: 2018-02-14
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE. |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20181228 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 73 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -389369.843811 |
---|---|
FMO2-HF: Nuclear repulsion | 361711.538866 |
FMO2-HF: Total energy | -27658.304944 |
FMO2-MP2: Total energy | -27740.937448 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F000462/ligand_interaction/ligand_F000462.png)
Ligand Interaction
![ligand interaction](./Kdata/F000462/ligand_interaction/ligand_interaction_F000462.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(A:1:ACE)
Summations of interaction energy for
fragment #1(A:1:ACE)
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. |
-1.04 | 0.609 | 0.063 | -0.798 | -0.916 | -0.002 |
Interaction energy analysis for fragmet #1(A:1:ACE)
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 | THR | 0 | 0.143 | 0.071 | 3.873 | 0.024 | 1.304 | -0.015 | -0.651 | -0.615 | -0.002 |
4 | A | 4 | LEU | 0 | 0.037 | 0.016 | 5.542 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.822 | 0.910 | 3.196 | -0.778 | -0.433 | 0.079 | -0.143 | -0.281 | 0.000 |
6 | A | 6 | GLU | -1 | -0.899 | -0.949 | 5.127 | -0.792 | -0.768 | -0.001 | -0.004 | -0.020 | 0.000 |
7 | A | 7 | VAL | 0 | 0.000 | -0.002 | 7.737 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | GLN | 0 | -0.002 | -0.003 | 8.038 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ASP | -1 | -0.798 | -0.891 | 7.913 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ASN | 0 | 0.036 | 0.005 | 10.358 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ILE | 0 | -0.001 | 0.017 | 12.781 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | THR | 0 | 0.024 | 0.017 | 12.543 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LEU | 0 | -0.008 | -0.005 | 14.570 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | HIS | 0 | -0.101 | -0.076 | 16.514 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLU | -1 | -0.765 | -0.876 | 17.609 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLN | 0 | -0.032 | -0.013 | 17.320 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ARG | 1 | 0.911 | 0.949 | 18.326 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LEU | 0 | 0.006 | 0.027 | 22.243 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | VAL | 0 | 0.026 | 0.018 | 23.366 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | THR | 0 | -0.015 | -0.007 | 24.746 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | -0.061 | -0.051 | 26.215 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ARG | 1 | 0.875 | 0.906 | 27.448 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLN | 0 | -0.046 | -0.005 | 29.585 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LYS | 1 | 0.955 | 0.969 | 29.783 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LEU | 0 | -0.032 | -0.011 | 32.447 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | LYS | 1 | 0.960 | 0.989 | 31.748 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ASP | -1 | -0.890 | -0.939 | 35.693 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ALA | 0 | -0.030 | -0.027 | 37.124 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLU | -1 | -0.947 | -0.988 | 37.113 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ARG | 1 | 0.943 | 0.985 | 40.061 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ALA | 0 | 0.012 | 0.004 | 41.830 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | VAL | 0 | -0.017 | -0.011 | 42.989 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | GLU | -1 | -0.982 | -1.005 | 42.417 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | LEU | 0 | -0.087 | -0.040 | 46.068 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ASP | -1 | -0.887 | -0.929 | 47.676 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | PRO | 0 | -0.057 | -0.003 | 47.432 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ASP | -1 | -0.816 | -0.908 | 48.010 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ASP | -1 | -0.875 | -0.957 | 47.436 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | VAL | 0 | -0.025 | -0.016 | 44.791 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ASN | 0 | 0.022 | 0.005 | 43.658 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | LYS | 1 | 0.918 | 0.945 | 42.591 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | SER | 0 | 0.013 | 0.027 | 42.081 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | THR | 0 | -0.034 | -0.026 | 38.598 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | LEU | 0 | 0.006 | -0.001 | 37.781 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | GLN | 0 | -0.027 | -0.014 | 37.373 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | 0.004 | 0.003 | 35.638 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ARG | 1 | 0.903 | 0.955 | 32.583 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ARG | 1 | 0.983 | 0.993 | 32.455 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ALA | 0 | 0.029 | 0.025 | 32.363 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | -0.014 | -0.006 | 29.317 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | VAL | 0 | -0.010 | -0.013 | 27.915 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | SER | 0 | 0.019 | 0.015 | 27.512 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ALA | 0 | 0.003 | 0.006 | 27.354 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | LEU | 0 | -0.041 | -0.023 | 22.421 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.793 | -0.878 | 22.963 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | THR | 0 | -0.034 | -0.017 | 23.837 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LYS | 1 | 0.982 | 1.004 | 18.265 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.034 | -0.029 | 18.006 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLY | 0 | -0.019 | -0.005 | 19.286 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLU | -1 | -0.918 | -0.967 | 20.521 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LEU | 0 | -0.002 | -0.003 | 14.650 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LYS | 1 | 0.838 | 0.916 | 15.546 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ARG | 1 | 0.930 | 0.962 | 16.602 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLU | -1 | -0.887 | -0.934 | 15.377 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LEU | 0 | -0.049 | -0.026 | 9.581 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ALA | 0 | -0.015 | -0.011 | 12.732 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ASP | -1 | -0.862 | -0.928 | 15.091 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LEU | 0 | -0.081 | -0.047 | 10.052 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ILE | 0 | -0.041 | -0.031 | 10.221 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | -0.007 | -0.002 | 11.743 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ALA | 0 | -0.046 | -0.007 | 13.393 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | GLN | 0 | -0.072 | -0.042 | 8.397 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | NME | 0 | -0.027 | 0.007 | 11.604 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |