![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: ZVZ2N
Calculation Name: 2FIP-E-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2FIP
Chain ID: E
UniProt ID: P03682
Base Structure: X-ray
Registration Date: 2023-09-23
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 | OptHSide |
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 | 115 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1043472.710754 |
---|---|
FMO2-HF: Nuclear repulsion | 995390.528134 |
FMO2-HF: Total energy | -48082.182621 |
FMO2-MP2: Total energy | -48224.231403 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F035011/ligand_interaction/ligand_F035011.png)
Ligand Interaction
![ligand interaction](./Kdata/F035011/ligand_interaction/ligand_interaction_F035011.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(E:2:PRO)
Summations of interaction energy for
fragment #1(E:2:PRO)
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. |
0.153 | 3.118 | 0.408 | -1.343 | -2.03 | -0.001 |
Interaction energy analysis for fragmet #1(E:2:PRO)
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 | E | 4 | THR | 0 | -0.022 | -0.003 | 3.611 | -1.754 | -0.364 | 0.001 | -0.708 | -0.683 | 0.001 |
4 | E | 5 | GLN | 0 | 0.084 | 0.028 | 6.253 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | E | 6 | ARG | 1 | 0.918 | 0.948 | 8.634 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | E | 7 | GLY | 0 | 0.021 | 0.019 | 8.106 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | E | 8 | ILE | 0 | -0.071 | -0.039 | 8.109 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | E | 9 | TYR | 0 | -0.020 | -0.041 | 2.660 | -1.808 | -1.104 | 0.372 | -0.421 | -0.655 | -0.001 |
9 | E | 10 | HIS | 0 | 0.015 | -0.012 | 5.736 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | E | 11 | ASN | 0 | 0.020 | 0.020 | 5.307 | -1.443 | -1.307 | -0.001 | -0.004 | -0.130 | 0.000 |
11 | E | 12 | LEU | 0 | 0.036 | 0.011 | 6.125 | 0.551 | 0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | E | 13 | LYS | 1 | 0.920 | 0.971 | 6.499 | -2.427 | -2.427 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | E | 14 | GLU | -1 | -0.859 | -0.932 | 3.352 | 6.861 | 7.596 | 0.036 | -0.210 | -0.562 | -0.001 |
14 | E | 15 | SER | 0 | -0.016 | -0.034 | 5.262 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | E | 16 | GLU | -1 | -0.780 | -0.843 | 6.793 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | E | 17 | TYR | 0 | -0.053 | -0.018 | 8.883 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | E | 18 | VAL | 0 | 0.012 | -0.001 | 11.359 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | E | 19 | ALA | 0 | 0.050 | 0.028 | 13.861 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | E | 20 | SER | 0 | 0.011 | -0.010 | 17.627 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | E | 21 | ASN | 0 | 0.109 | 0.060 | 20.168 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | E | 22 | THR | 0 | -0.073 | -0.046 | 22.801 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | E | 23 | ASP | -1 | -0.762 | -0.848 | 24.258 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | E | 24 | VAL | 0 | -0.039 | -0.020 | 20.672 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | E | 25 | THR | 0 | -0.026 | -0.003 | 15.666 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | E | 26 | PHE | 0 | 0.016 | 0.014 | 16.438 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | E | 27 | PHE | 0 | -0.004 | 0.001 | 10.295 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | E | 28 | PHE | 0 | 0.043 | 0.019 | 11.819 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | E | 29 | SER | 0 | -0.051 | -0.035 | 9.137 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | E | 30 | SER | 0 | -0.003 | -0.003 | 9.371 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | E | 31 | GLU | -1 | -0.731 | -0.850 | 11.546 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | E | 32 | LEU | 0 | -0.002 | 0.002 | 13.766 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | E | 33 | TYR | 0 | -0.052 | -0.040 | 14.367 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | E | 34 | LEU | 0 | 0.017 | 0.027 | 13.934 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | E | 35 | ASN | 0 | 0.030 | -0.007 | 16.298 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | E | 36 | LYS | 1 | 0.976 | 1.024 | 19.242 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | E | 37 | PHE | 0 | -0.026 | -0.019 | 19.298 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | E | 38 | LEU | 0 | -0.011 | -0.021 | 18.861 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | E | 39 | ASP | -1 | -0.879 | -0.942 | 22.209 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | E | 40 | GLY | 0 | -0.039 | -0.014 | 24.379 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | E | 41 | TYR | 0 | -0.038 | -0.018 | 24.360 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | E | 42 | GLN | 0 | 0.003 | 0.006 | 26.359 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | E | 43 | GLU | -1 | -0.804 | -0.892 | 29.692 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | E | 44 | TYR | 0 | -0.137 | -0.104 | 28.127 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | E | 45 | ARG | 1 | 0.825 | 0.869 | 27.553 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | E | 46 | LYS | 1 | 0.862 | 0.933 | 31.564 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | E | 47 | LYS | 1 | 0.903 | 0.953 | 30.702 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | E | 48 | PHE | 0 | -0.007 | -0.021 | 30.743 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | E | 49 | ASN | 0 | 0.022 | 0.011 | 33.554 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | E | 50 | LYS | 1 | 1.000 | 1.009 | 36.295 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | E | 51 | LYS | 1 | 0.836 | 0.906 | 31.717 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | E | 52 | ILE | 0 | 0.038 | 0.018 | 34.403 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | E | 53 | GLU | -1 | -0.864 | -0.918 | 37.990 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | E | 54 | ARG | 1 | 0.852 | 0.931 | 39.124 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | E | 55 | VAL | 0 | -0.070 | -0.017 | 39.199 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | E | 56 | ALA | 0 | 0.004 | -0.012 | 41.398 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | E | 57 | VAL | 0 | 0.026 | 0.032 | 41.901 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | E | 58 | THR | 0 | -0.037 | -0.026 | 40.540 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | E | 59 | PRO | 0 | 0.002 | -0.003 | 42.767 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | E | 60 | TRP | 0 | -0.011 | -0.012 | 37.562 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | E | 61 | ASN | 0 | 0.055 | 0.040 | 34.123 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | E | 62 | MET | 0 | 0.006 | -0.023 | 33.725 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | E | 63 | ASP | -1 | -0.759 | -0.861 | 30.677 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | E | 64 | MET | 0 | 0.008 | 0.025 | 23.924 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | E | 65 | LEU | 0 | 0.036 | 0.014 | 27.111 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | E | 66 | ALA | 0 | -0.011 | 0.015 | 27.943 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | E | 67 | ASP | -1 | -0.739 | -0.840 | 24.496 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | E | 68 | ILE | 0 | -0.027 | -0.021 | 23.194 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | E | 69 | THR | 0 | -0.029 | -0.023 | 23.266 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | E | 70 | PHE | 0 | -0.014 | -0.001 | 24.083 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | E | 71 | TYR | 0 | -0.005 | -0.009 | 14.559 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | E | 72 | SER | 0 | -0.031 | -0.024 | 19.521 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | E | 73 | GLU | -1 | -0.905 | -0.905 | 21.059 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | E | 74 | VAL | 0 | -0.082 | -0.045 | 18.286 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | E | 75 | GLU | -1 | -0.705 | -0.800 | 13.685 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | E | 76 | LYS | 1 | 0.836 | 0.913 | 16.286 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | E | 77 | ARG | 1 | 0.879 | 0.925 | 11.271 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | E | 78 | GLY | 0 | 0.028 | 0.019 | 12.781 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | E | 79 | PHE | 0 | 0.008 | -0.008 | 14.939 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | E | 80 | HIS | 0 | -0.020 | -0.015 | 11.632 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | E | 81 | ALA | 0 | 0.019 | 0.009 | 14.676 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | E | 82 | TRP | 0 | -0.008 | -0.009 | 13.097 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | E | 83 | LEU | 0 | -0.015 | -0.016 | 18.210 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | E | 84 | LYS | 1 | 0.817 | 0.894 | 21.937 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | E | 85 | GLY | 0 | -0.007 | 0.005 | 19.664 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | E | 86 | ASP | -1 | -0.861 | -0.907 | 19.133 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | E | 87 | ASN | 0 | -0.062 | -0.045 | 14.794 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | E | 88 | ALA | 0 | 0.033 | 0.024 | 17.827 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | E | 89 | THR | 0 | -0.047 | -0.061 | 19.073 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | E | 90 | TRP | 0 | 0.050 | 0.012 | 20.997 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | E | 91 | ARG | 1 | 0.981 | 0.989 | 22.126 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | E | 92 | GLU | -1 | -0.781 | -0.857 | 23.236 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | E | 93 | VAL | 0 | 0.014 | 0.005 | 20.950 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | E | 94 | HIS | 0 | -0.032 | -0.024 | 24.359 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | E | 95 | VAL | 0 | -0.021 | -0.008 | 27.378 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | E | 96 | TYR | 0 | -0.044 | -0.056 | 26.512 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | E | 97 | ALA | 0 | 0.005 | -0.009 | 27.895 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | E | 98 | LEU | 0 | 0.016 | 0.002 | 29.550 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | E | 99 | ARG | 1 | 0.905 | 0.967 | 30.688 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | E | 100 | ILE | 0 | -0.072 | -0.045 | 29.816 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | E | 101 | MET | 0 | 0.024 | 0.036 | 32.887 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | E | 102 | THR | 0 | -0.041 | -0.016 | 34.925 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | E | 103 | LYS | 1 | 0.860 | 0.936 | 33.780 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | E | 104 | PRO | 0 | 0.050 | 0.019 | 36.522 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | E | 105 | ASN | 0 | 0.003 | 0.018 | 32.934 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | E | 106 | THR | 0 | 0.026 | -0.018 | 30.546 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | E | 107 | LEU | 0 | -0.078 | -0.014 | 27.798 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | E | 108 | ASP | -1 | -0.780 | -0.883 | 27.611 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | E | 109 | TRP | 0 | -0.090 | -0.069 | 19.757 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | E | 110 | SER | 0 | -0.013 | -0.007 | 22.117 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | E | 111 | ARG | 1 | 0.860 | 0.911 | 13.634 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | E | 112 | ILE | 0 | -0.019 | -0.003 | 15.946 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | E | 113 | GLN | 0 | 0.016 | 0.003 | 14.091 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | E | 114 | LYS | 1 | 0.818 | 0.896 | 6.897 | -1.257 | -1.257 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | E | 115 | PRO | 0 | -0.019 | 0.013 | 11.974 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | E | 116 | ARG | 1 | 1.002 | 0.997 | 13.001 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |