![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: N9MNQ
Calculation Name: 2ZP2-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2ZP2
Chain ID: A
UniProt ID: P60495
Base Structure: X-ray
Registration Date: 2023-09-20
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 | OptAll |
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 | 122 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -966006.712659 |
---|---|
FMO2-HF: Nuclear repulsion | 920806.048555 |
FMO2-HF: Total energy | -45200.664104 |
FMO2-MP2: Total energy | -45333.8002 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031080/ligand_interaction/ligand_F031080.png)
Ligand Interaction
![ligand interaction](./Kdata/F031080/ligand_interaction/ligand_interaction_F031080.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:100:ARG)
Summations of interaction energy for
fragment #1(A:100:ARG)
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. |
-126.265 | -120.194 | 31.949 | -17.081 | -20.938 | -0.188 |
Interaction energy analysis for fragmet #1(A:100:ARG)
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 | 102 | VAL | 0 | -0.053 | -0.030 | 2.843 | -6.949 | -4.112 | 0.196 | -1.165 | -1.868 | 0.002 |
4 | A | 103 | GLU | -1 | -0.855 | -0.932 | 5.247 | -24.267 | -24.186 | -0.001 | -0.004 | -0.076 | 0.000 |
5 | A | 104 | ILE | 0 | -0.047 | -0.026 | 7.590 | -1.046 | -1.046 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 105 | PRO | 0 | 0.015 | 0.010 | 10.897 | 2.038 | 2.038 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 106 | VAL | 0 | -0.005 | -0.017 | 14.154 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 107 | CYS | 0 | -0.070 | -0.005 | 16.479 | 1.093 | 1.093 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 108 | TYR | 0 | 0.039 | -0.033 | 17.873 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 109 | GLY | 0 | 0.019 | 0.012 | 22.210 | 0.578 | 0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 110 | GLY | 0 | -0.003 | -0.009 | 25.104 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 111 | GLU | -1 | -0.814 | -0.910 | 23.676 | -13.379 | -13.379 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 112 | PHE | 0 | 0.006 | 0.002 | 21.214 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 113 | GLY | 0 | -0.015 | -0.003 | 21.715 | -0.695 | -0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 114 | PRO | 0 | -0.034 | -0.025 | 23.593 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 115 | ASP | -1 | -0.751 | -0.826 | 25.154 | -11.630 | -11.630 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 116 | LEU | 0 | -0.023 | 0.004 | 24.069 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 117 | GLU | -1 | -0.854 | -0.932 | 26.210 | -9.664 | -9.664 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 118 | GLU | -1 | -0.839 | -0.895 | 28.437 | -9.922 | -9.922 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 119 | VAL | 0 | -0.013 | -0.010 | 24.170 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 120 | ALA | 0 | 0.018 | 0.016 | 27.487 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 121 | LYS | 1 | 0.881 | 0.939 | 29.522 | 9.844 | 9.844 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 122 | ILE | 0 | -0.054 | -0.028 | 29.733 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 123 | ASN | 0 | -0.079 | -0.051 | 27.367 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 124 | GLN | 0 | -0.043 | -0.014 | 30.551 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 125 | LEU | 0 | -0.049 | -0.013 | 27.292 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 126 | SER | 0 | 0.000 | -0.035 | 30.849 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 127 | PRO | 0 | 0.023 | -0.031 | 28.277 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 128 | GLU | -1 | -0.786 | -0.851 | 26.794 | -12.460 | -12.460 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 129 | GLU | -1 | -0.782 | -0.856 | 25.941 | -10.783 | -10.783 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 130 | VAL | 0 | -0.035 | -0.014 | 23.862 | -0.509 | -0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 131 | ILE | 0 | -0.034 | -0.006 | 21.541 | -0.761 | -0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 132 | ASP | -1 | -0.882 | -0.938 | 20.925 | -13.764 | -13.764 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 133 | ILE | 0 | 0.012 | 0.004 | 20.685 | -0.655 | -0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 134 | HIS | 0 | -0.029 | 0.003 | 16.034 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 135 | THR | 0 | -0.028 | -0.022 | 16.748 | -1.292 | -1.292 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 136 | ASN | 0 | -0.068 | -0.022 | 16.083 | -0.869 | -0.869 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 137 | GLY | 0 | 0.022 | 0.023 | 15.527 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 138 | GLU | -1 | -0.901 | -0.946 | 9.680 | -22.606 | -22.606 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 139 | TYR | 0 | -0.061 | -0.043 | 9.993 | 1.354 | 1.354 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 140 | VAL | 0 | 0.026 | 0.023 | 7.279 | -3.778 | -3.778 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 141 | VAL | 0 | 0.002 | 0.002 | 5.647 | 2.791 | 2.791 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 142 | TYR | 0 | -0.062 | -0.045 | 8.329 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 143 | MET | 0 | 0.006 | 0.000 | 6.978 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 144 | LEU | 0 | 0.028 | 0.013 | 12.642 | 0.828 | 0.828 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 145 | GLY | 0 | 0.047 | 0.020 | 16.317 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 146 | PHE | 0 | -0.051 | -0.018 | 17.992 | 0.791 | 0.791 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 147 | ALA | 0 | 0.029 | 0.021 | 17.739 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 148 | PRO | 0 | -0.066 | -0.009 | 13.354 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 149 | GLY | 0 | 0.011 | -0.016 | 11.380 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 150 | PHE | 0 | -0.015 | -0.017 | 10.296 | -2.408 | -2.408 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 151 | PRO | 0 | -0.018 | 0.005 | 7.601 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 152 | PHE | 0 | 0.015 | -0.001 | 9.660 | 1.623 | 1.623 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 153 | LEU | 0 | 0.001 | 0.008 | 8.933 | -2.485 | -2.485 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 154 | GLY | 0 | -0.011 | -0.008 | 11.968 | 2.206 | 2.206 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 155 | GLY | 0 | 0.046 | 0.013 | 12.133 | -1.190 | -1.190 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 156 | MET | 0 | -0.040 | 0.008 | 14.476 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 157 | SER | 0 | 0.052 | 0.027 | 17.386 | 0.859 | 0.859 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 158 | LYS | 1 | 0.996 | 0.970 | 20.419 | 11.507 | 11.507 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 159 | ARG | 1 | 0.839 | 0.920 | 23.453 | 10.870 | 10.870 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 160 | ILE | 0 | 0.062 | 0.036 | 22.254 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 161 | ALA | 0 | 0.010 | 0.016 | 23.991 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 162 | ALA | 0 | 0.044 | 0.023 | 24.724 | 0.507 | 0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 163 | PRO | 0 | -0.018 | 0.010 | 25.325 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 164 | ARG | 1 | 0.960 | 0.968 | 24.159 | 11.863 | 11.863 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 165 | LYS | 1 | 0.778 | 0.873 | 26.437 | 11.520 | 11.520 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 166 | SER | 0 | -0.013 | -0.011 | 28.602 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 167 | SER | 0 | 0.017 | 0.012 | 31.069 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 168 | PRO | 0 | -0.054 | -0.039 | 26.431 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 169 | ARG | 1 | 0.874 | 0.918 | 24.748 | 12.721 | 12.721 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 170 | PRO | 0 | 0.016 | -0.004 | 26.167 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 171 | SER | 0 | -0.031 | -0.036 | 22.997 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 172 | ILE | 0 | -0.025 | 0.018 | 19.169 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 173 | PRO | 0 | 0.033 | 0.013 | 20.238 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 174 | ALA | 0 | 0.024 | 0.011 | 15.471 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 175 | GLY | 0 | 0.045 | 0.033 | 13.733 | 0.637 | 0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 176 | SER | 0 | -0.043 | -0.027 | 14.814 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 177 | VAL | 0 | 0.023 | 0.020 | 14.149 | -1.257 | -1.257 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 178 | GLY | 0 | 0.043 | 0.014 | 16.419 | 1.341 | 1.341 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 179 | ILE | 0 | -0.023 | 0.008 | 17.665 | -1.039 | -1.039 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 180 | ALA | 0 | -0.011 | -0.008 | 20.056 | 0.710 | 0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 181 | GLY | 0 | -0.001 | 0.002 | 21.460 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 182 | LEU | 0 | 0.003 | -0.008 | 20.359 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 183 | GLN | 0 | -0.002 | 0.025 | 17.210 | -1.082 | -1.082 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 184 | THR | 0 | 0.027 | -0.004 | 14.471 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 185 | GLY | 0 | 0.019 | -0.004 | 12.574 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 186 | VAL | 0 | 0.001 | 0.003 | 10.481 | 1.156 | 1.156 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 187 | TYR | 0 | 0.036 | 0.009 | 12.016 | -0.780 | -0.780 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 188 | PRO | 0 | -0.012 | 0.000 | 10.340 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 189 | ILE | 0 | 0.023 | 0.005 | 12.294 | 0.638 | 0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 190 | SER | 0 | 0.005 | 0.009 | 15.800 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 191 | THR | 0 | -0.003 | -0.003 | 17.969 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 192 | PRO | 0 | 0.013 | 0.027 | 20.526 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 193 | GLY | 0 | 0.025 | 0.003 | 22.288 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 194 | GLY | 0 | 0.012 | 0.005 | 23.408 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 195 | TRP | 0 | -0.043 | -0.005 | 16.211 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 196 | GLN | 0 | 0.031 | 0.024 | 22.341 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 197 | LEU | 0 | -0.001 | -0.014 | 20.064 | -0.716 | -0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 198 | ILE | 0 | -0.005 | -0.016 | 18.962 | 0.770 | 0.770 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 199 | GLY | 0 | 0.090 | 0.029 | 19.359 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 200 | LYS | 1 | 0.745 | 0.884 | 17.320 | 14.060 | 14.060 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 201 | THR | 0 | -0.019 | -0.013 | 12.646 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 202 | PRO | 0 | -0.014 | 0.021 | 13.421 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 203 | LEU | 0 | 0.083 | -0.004 | 10.106 | -1.035 | -1.035 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 204 | ALA | 0 | -0.065 | -0.006 | 7.333 | -2.172 | -2.172 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 214 | THR | 0 | 0.023 | 0.007 | 5.693 | 2.132 | 2.132 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 215 | LEU | 0 | -0.020 | -0.014 | 2.163 | -5.896 | -5.309 | 1.524 | -0.734 | -1.377 | -0.003 |
108 | A | 216 | LEU | 0 | 0.016 | 0.018 | 1.884 | -46.095 | -46.840 | 12.153 | -6.065 | -5.343 | -0.090 |
109 | A | 217 | ARG | 1 | 0.887 | 0.924 | 2.601 | 65.233 | 67.689 | 1.478 | -1.096 | -2.838 | 0.001 |
110 | A | 218 | ALA | 0 | 0.030 | -0.005 | 4.858 | -2.182 | -2.142 | -0.001 | -0.003 | -0.036 | 0.000 |
111 | A | 219 | GLY | 0 | 0.001 | 0.004 | 5.669 | -0.625 | -0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 220 | ASP | -1 | -0.802 | -0.871 | 1.865 | -122.328 | -122.403 | 16.591 | -7.797 | -8.719 | -0.098 |
113 | A | 221 | ILE | 0 | -0.015 | -0.011 | 3.589 | 7.720 | 8.595 | 0.010 | -0.207 | -0.677 | 0.000 |
114 | A | 222 | VAL | 0 | 0.008 | 0.000 | 5.252 | -2.450 | -2.435 | -0.001 | -0.010 | -0.004 | 0.000 |
115 | A | 223 | LYS | 1 | 0.841 | 0.917 | 7.907 | 24.581 | 24.581 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 224 | PHE | 0 | -0.004 | 0.003 | 10.672 | -1.402 | -1.402 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 225 | VAL | 0 | 0.060 | 0.029 | 13.280 | 1.222 | 1.222 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 226 | ARG | 1 | 0.822 | 0.872 | 15.408 | 13.086 | 13.086 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 227 | ILE | 0 | -0.004 | 0.005 | 17.161 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 228 | SER | 0 | 0.011 | 0.005 | 20.138 | 0.522 | 0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 229 | GLU | -1 | -0.749 | -0.857 | 22.078 | -11.975 | -11.975 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 230 | LYS | 1 | 0.745 | 0.855 | 22.467 | 10.643 | 10.643 | 0.000 | 0.000 | 0.000 | 0.000 |