FMODB ID: YQKV2
Calculation Name: 1CF7-B-Xray309
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1CF7
Chain ID: B
UniProt ID: Q16254
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 | 84 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -553895.355865 |
---|---|
FMO2-HF: Nuclear repulsion | 520364.326457 |
FMO2-HF: Total energy | -33531.029409 |
FMO2-MP2: Total energy | -33627.642548 |
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:67:ACE )
Summations of interaction energy for
fragment #1(B:67: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. |
-0.315 | 1.07 | 0.446 | -0.875 | -0.954 | -0.002 |
Interaction energy analysis for fragmet #1(B:67: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 | 69 | LYS | 1 | 0.944 | 0.983 | 3.847 | 1.969 | 2.717 | -0.005 | -0.361 | -0.382 | 0.000 |
4 | B | 70 | GLY | 0 | 0.033 | 0.018 | 4.857 | 0.297 | 0.341 | 0.000 | -0.004 | -0.039 | 0.000 |
5 | B | 71 | LEU | 0 | 0.046 | 0.004 | 6.969 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 72 | ARG | 1 | 0.979 | 1.000 | 5.134 | -0.903 | -0.903 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 73 | HIS | 0 | 0.025 | 0.021 | 2.713 | -0.661 | -0.085 | 0.451 | -0.505 | -0.522 | -0.002 |
8 | B | 74 | PHE | 0 | 0.029 | -0.001 | 4.931 | -0.270 | -0.253 | 0.000 | -0.005 | -0.011 | 0.000 |
9 | B | 75 | SER | 0 | 0.010 | -0.012 | 8.521 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 76 | MET | 0 | -0.014 | 0.005 | 5.698 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 77 | LYS | 1 | 0.964 | 0.994 | 6.711 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 78 | VAL | 0 | -0.008 | -0.011 | 9.701 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 79 | CYS | 0 | -0.026 | -0.017 | 12.454 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 80 | GLU | -1 | -0.905 | -0.935 | 9.686 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 81 | LYS | 1 | 0.806 | 0.902 | 13.592 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 82 | VAL | 0 | 0.024 | 0.006 | 15.520 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 83 | GLN | 0 | 0.016 | 0.024 | 17.084 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 84 | ARG | 1 | 0.904 | 0.949 | 16.983 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 85 | LYS | 1 | 0.911 | 0.958 | 19.087 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 86 | GLY | 0 | 0.011 | 0.054 | 21.437 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 87 | THR | 0 | -0.049 | -0.054 | 23.544 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 88 | THR | 0 | -0.007 | -0.016 | 20.186 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 89 | SER | 0 | 0.039 | 0.008 | 22.798 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 90 | TYR | 0 | -0.058 | -0.040 | 19.545 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 91 | ASN | 0 | 0.010 | -0.021 | 20.074 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 92 | GLU | -1 | -0.800 | -0.851 | 20.677 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 93 | VAL | 0 | 0.005 | -0.013 | 15.850 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 94 | ALA | 0 | -0.027 | -0.029 | 16.206 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 95 | ASP | -1 | -0.859 | -0.927 | 16.436 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 96 | GLU | -1 | -0.838 | -0.936 | 16.202 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 97 | LEU | 0 | -0.032 | -0.008 | 11.102 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 98 | VAL | 0 | -0.041 | -0.027 | 12.628 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 99 | SER | 0 | 0.003 | 0.000 | 14.851 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 100 | GLU | -1 | -0.872 | -0.939 | 11.561 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 101 | PHE | 0 | -0.052 | -0.033 | 8.470 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 102 | THR | 0 | -0.004 | -0.021 | 11.494 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 103 | ASN | 0 | -0.094 | -0.031 | 14.574 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 104 | SER | 0 | -0.002 | 0.020 | 10.878 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 105 | ASN | 0 | 0.048 | -0.005 | 12.821 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 106 | ASN | 0 | -0.104 | -0.044 | 9.738 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 107 | HIS | 0 | 0.000 | 0.021 | 13.387 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 108 | LEU | 0 | 0.052 | 0.021 | 14.953 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 109 | ALA | 0 | 0.017 | -0.003 | 18.376 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 110 | ALA | 0 | -0.036 | -0.005 | 20.794 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 111 | ASP | -1 | -0.881 | -0.958 | 17.234 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 112 | SER | 0 | 0.037 | 0.019 | 17.809 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 113 | ALA | 0 | -0.016 | 0.000 | 18.744 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 114 | TYR | 0 | -0.010 | -0.005 | 18.307 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 115 | ASP | -1 | -0.794 | -0.904 | 14.649 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 116 | GLN | 0 | 0.024 | 0.025 | 15.469 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 117 | LYS | 1 | 0.892 | 0.938 | 17.622 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 118 | ASN | 0 | -0.032 | -0.026 | 13.709 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 119 | ILE | 0 | 0.040 | 0.025 | 11.966 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 120 | ARG | 1 | 0.912 | 0.958 | 14.216 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 121 | ARG | 1 | 0.828 | 0.913 | 17.299 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 122 | ARG | 1 | 0.895 | 0.959 | 11.853 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 123 | VAL | 0 | 0.056 | 0.020 | 14.130 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 124 | TYR | 0 | -0.029 | -0.008 | 15.507 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 125 | ASP | -1 | -0.820 | -0.913 | 15.153 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 126 | ALA | 0 | -0.012 | 0.004 | 12.964 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 127 | LEU | 0 | 0.002 | -0.005 | 14.906 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 128 | ASN | 0 | 0.032 | 0.004 | 18.149 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 129 | VAL | 0 | 0.022 | 0.023 | 15.804 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 130 | LEU | 0 | 0.003 | -0.017 | 15.112 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 131 | MET | 0 | -0.043 | -0.020 | 18.260 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 132 | ALA | 0 | 0.005 | 0.010 | 21.822 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 133 | MET | 0 | -0.040 | -0.006 | 18.641 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 134 | ASN | 0 | -0.022 | -0.015 | 21.875 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 135 | ILE | 0 | -0.027 | 0.005 | 18.030 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 136 | ILE | 0 | -0.071 | -0.050 | 19.107 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 137 | SER | 0 | 0.022 | 0.014 | 22.206 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 138 | LYS | 1 | 0.847 | 0.926 | 23.405 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 139 | GLU | -1 | -0.852 | -0.928 | 25.354 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 140 | LYS | 1 | 0.948 | 0.968 | 29.176 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 141 | LYS | 1 | 0.860 | 0.898 | 27.094 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 142 | GLU | -1 | -0.847 | -0.888 | 26.849 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 143 | ILE | 0 | -0.048 | -0.021 | 20.761 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 144 | LYS | 1 | 0.960 | 0.971 | 24.211 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 145 | TRP | 0 | 0.061 | 0.028 | 17.467 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 146 | ILE | 0 | 0.016 | 0.024 | 22.076 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 147 | GLY | 0 | -0.028 | -0.021 | 21.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 148 | LEU | 0 | -0.008 | -0.012 | 16.078 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 149 | PRO | 0 | -0.024 | 0.010 | 20.014 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 150 | NME | 0 | 0.044 | 0.030 | 22.404 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |