FMODB ID: V2181
Calculation Name: 1CI4-B-Xray308
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1CI4
Chain ID: B
UniProt ID: O75531
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 89 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -636330.405257 |
---|---|
FMO2-HF: Nuclear repulsion | 600784.486204 |
FMO2-HF: Total energy | -35545.919053 |
FMO2-MP2: Total energy | -35647.66645 |
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(B:1:ACE )
Summations of interaction energy for
fragment #1(B: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. |
1.375 | 2.797 | 0 | -0.694 | -0.727 | 0 |
Interaction energy analysis for fragmet #1(B: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 | B | 3 | THR | 0 | 0.043 | 0.029 | 3.621 | 0.510 | 1.862 | 0.000 | -0.689 | -0.663 | 0.000 |
4 | B | 4 | SER | 0 | 0.036 | 0.024 | 4.986 | 0.316 | 0.386 | 0.000 | -0.005 | -0.064 | 0.000 |
5 | B | 5 | GLN | 0 | 0.060 | 0.006 | 7.745 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 6 | LYS | 1 | 0.891 | 0.976 | 9.676 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 7 | HIS | 0 | -0.046 | -0.033 | 9.094 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 8 | ARG | 1 | 0.833 | 0.905 | 5.084 | -0.573 | -0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 9 | ASP | -1 | -0.837 | -0.909 | 10.552 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 10 | PHE | 0 | -0.076 | -0.049 | 14.090 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 11 | VAL | 0 | 0.007 | -0.025 | 11.940 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 12 | ALA | 0 | -0.002 | 0.022 | 13.939 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 13 | GLU | -1 | -0.840 | -0.870 | 15.403 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 14 | PRO | 0 | 0.044 | 0.024 | 19.081 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 15 | MET | 0 | -0.003 | 0.014 | 20.304 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 16 | GLY | 0 | 0.010 | 0.003 | 22.278 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 17 | GLU | -1 | -0.876 | -0.956 | 26.062 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 18 | LYS | 1 | 0.815 | 0.889 | 18.908 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 19 | PRO | 0 | 0.054 | 0.033 | 23.516 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 20 | VAL | 0 | 0.075 | 0.030 | 23.018 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 21 | GLY | 0 | 0.016 | 0.008 | 21.279 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 22 | SER | 0 | -0.057 | -0.036 | 19.218 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 23 | LEU | 0 | 0.028 | 0.021 | 17.363 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 24 | ALA | 0 | 0.004 | -0.006 | 12.384 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 25 | GLY | 0 | -0.023 | -0.020 | 14.488 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 26 | ILE | 0 | -0.002 | -0.001 | 15.756 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 27 | GLY | 0 | -0.027 | -0.015 | 19.235 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 28 | GLU | -1 | -0.874 | -0.950 | 20.396 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 29 | VAL | 0 | -0.008 | -0.001 | 23.935 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 30 | LEU | 0 | -0.050 | -0.028 | 20.283 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 31 | GLY | 0 | 0.044 | 0.017 | 23.770 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 32 | LYS | 1 | 0.944 | 0.999 | 24.925 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 33 | LYS | 1 | 0.942 | 0.961 | 27.380 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 34 | LEU | 0 | -0.023 | -0.012 | 23.470 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 35 | GLU | -1 | -0.890 | -0.945 | 27.914 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 36 | GLU | -1 | -0.957 | -0.987 | 30.150 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 37 | ARG | 1 | 0.871 | 0.944 | 30.798 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 38 | GLY | 0 | 0.006 | 0.006 | 32.704 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 39 | PHE | 0 | -0.046 | -0.026 | 27.384 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 40 | ASP | -1 | -0.804 | -0.920 | 27.944 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 41 | LYS | 1 | 0.855 | 0.940 | 26.817 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 42 | ALA | 0 | -0.013 | -0.019 | 21.760 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 43 | TYR | 0 | 0.048 | 0.008 | 23.687 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 44 | VAL | 0 | 0.002 | 0.021 | 25.577 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 45 | VAL | 0 | -0.007 | -0.008 | 22.249 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 46 | LEU | 0 | 0.010 | 0.002 | 21.440 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 47 | GLY | 0 | 0.026 | 0.011 | 23.636 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 48 | GLN | 0 | 0.022 | 0.008 | 25.964 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 49 | PHE | 0 | -0.015 | -0.017 | 18.959 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 50 | LEU | 0 | -0.016 | -0.019 | 23.582 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 51 | VAL | 0 | -0.036 | 0.000 | 25.873 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 52 | LEU | 0 | -0.057 | -0.016 | 25.686 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 53 | LYS | 1 | 0.915 | 0.948 | 26.102 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 54 | LYS | 1 | 0.932 | 0.971 | 21.007 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 55 | ASP | -1 | -0.865 | -0.923 | 21.125 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 56 | GLU | -1 | -0.861 | -0.938 | 16.659 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 57 | ASP | -1 | -0.883 | -0.934 | 20.365 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 58 | LEU | 0 | 0.038 | 0.018 | 22.753 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 59 | PHE | 0 | -0.010 | -0.011 | 19.483 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 60 | ARG | 1 | 0.785 | 0.865 | 16.683 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 61 | GLU | -1 | -0.935 | -0.971 | 21.564 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 62 | TRP | 0 | 0.031 | 0.033 | 24.120 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 63 | LEU | 0 | -0.015 | -0.002 | 20.179 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 64 | LYS | 1 | 0.929 | 0.963 | 23.704 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 65 | ASP | -1 | -0.920 | -0.954 | 24.933 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 66 | THR | 0 | -0.115 | -0.056 | 27.147 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 67 | CYS | 0 | -0.109 | -0.053 | 24.337 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 68 | GLY | 0 | -0.006 | -0.002 | 26.064 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 69 | ALA | 0 | -0.008 | 0.000 | 20.451 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 70 | ASN | 0 | 0.016 | 0.005 | 18.415 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 71 | ALA | 0 | 0.053 | 0.009 | 18.094 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 72 | LYS | 1 | 0.848 | 0.909 | 9.842 | 0.522 | 0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 73 | GLN | 0 | 0.052 | 0.021 | 14.533 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 74 | SER | 0 | 0.034 | 0.027 | 16.680 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 75 | ARG | 1 | 0.865 | 0.931 | 7.282 | 1.104 | 1.104 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 76 | ASP | -1 | -0.826 | -0.903 | 11.133 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 77 | CYS | 0 | 0.002 | 0.023 | 13.120 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 78 | PHE | 0 | 0.072 | 0.030 | 15.206 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 79 | GLY | 0 | -0.013 | -0.003 | 12.190 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 80 | CYS | 0 | -0.024 | -0.004 | 13.023 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 81 | LEU | 0 | 0.003 | 0.000 | 13.887 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 82 | ARG | 1 | 0.917 | 0.961 | 11.058 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 83 | GLU | -1 | -0.865 | -0.942 | 9.353 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 84 | TRP | 0 | -0.031 | -0.017 | 13.950 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 85 | CYS | 0 | -0.067 | -0.037 | 16.535 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 86 | ASP | -1 | -0.931 | -0.953 | 14.967 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 87 | ALA | 0 | -0.069 | -0.036 | 15.731 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 88 | PHE | 0 | -0.114 | -0.056 | 17.391 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 89 | LEU | -1 | -0.970 | -0.965 | 21.125 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |