FMODB ID: 2LKVR
Calculation Name: 1Y5H-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1Y5H
Chain ID: A
UniProt ID: P9WJA3
Base Structure: X-ray
Registration Date: 2023-09-26
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 | 122 |
LigandCharge | DAS=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -978444.576382 |
---|---|
FMO2-HF: Nuclear repulsion | 930283.89207 |
FMO2-HF: Total energy | -48160.684311 |
FMO2-MP2: Total energy | -48297.427615 |
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(A:2:THR)
Summations of interaction energy for
fragment #1(A:2:THR)
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. |
-10.771 | -4.22 | 3.027 | -3.477 | -6.102 | -0.02 |
Interaction energy analysis for fragmet #1(A:2:THR)
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 | 4 | ALA | 0 | 0.048 | 0.005 | 2.990 | -2.579 | -0.358 | 0.163 | -1.113 | -1.271 | -0.005 |
4 | A | 5 | ARG | 1 | 0.920 | 0.934 | 5.401 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | ASP | -1 | -0.871 | -0.904 | 2.592 | -2.049 | -0.008 | 0.839 | -1.389 | -1.491 | -0.011 |
6 | A | 7 | ILE | 0 | -0.035 | -0.016 | 2.567 | -0.374 | 0.054 | 1.035 | -0.297 | -1.167 | -0.002 |
7 | A | 8 | MET | 0 | -0.083 | -0.010 | 5.204 | 0.336 | 0.346 | -0.001 | -0.001 | -0.008 | 0.000 |
8 | A | 9 | ASN | 0 | -0.089 | -0.044 | 8.298 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | ALA | 0 | 0.013 | -0.016 | 11.778 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | GLY | 0 | -0.015 | -0.006 | 13.268 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | VAL | 0 | -0.035 | -0.004 | 15.619 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | THR | 0 | 0.011 | -0.001 | 18.009 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | CYS | 0 | -0.040 | 0.006 | 20.930 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | VAL | 0 | -0.007 | 0.008 | 22.146 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | GLY | 0 | 0.047 | 0.021 | 25.432 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLU | -1 | -0.826 | -0.931 | 28.137 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | HIS | 0 | -0.025 | -0.018 | 29.273 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | GLU | -1 | -0.839 | -0.875 | 29.019 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | THR | 0 | 0.015 | 0.005 | 32.326 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | LEU | 0 | 0.037 | 0.025 | 31.346 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | THR | 0 | -0.042 | -0.034 | 32.319 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | ALA | 0 | -0.016 | -0.003 | 32.336 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | ALA | 0 | 0.060 | 0.024 | 28.155 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | ALA | 0 | 0.001 | -0.004 | 28.297 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | GLN | 0 | -0.092 | -0.052 | 29.882 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | TYR | 0 | -0.015 | -0.021 | 25.891 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | MET | 0 | -0.027 | -0.003 | 24.977 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | ARG | 1 | 0.930 | 0.971 | 25.947 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | GLU | -1 | -0.974 | -0.978 | 26.612 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | HIS | 0 | -0.071 | -0.051 | 21.883 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | ASP | -1 | -0.974 | -0.965 | 22.500 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | ILE | 0 | -0.071 | -0.034 | 19.402 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | GLY | 0 | 0.076 | 0.031 | 21.575 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | ALA | 0 | -0.075 | -0.046 | 19.626 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | LEU | 0 | -0.015 | 0.005 | 20.488 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | PRO | 0 | 0.036 | 0.006 | 18.334 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | ILE | 0 | -0.006 | -0.007 | 20.598 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | GLY | 0 | 0.030 | 0.030 | 24.617 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | ASP | -1 | -0.966 | -0.990 | 26.828 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | DAS | -1 | -0.839 | -0.924 | 24.868 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | ASP | -1 | -0.872 | -0.942 | 20.976 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | ARG | 1 | 0.879 | 0.955 | 21.207 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | LEU | 0 | 0.005 | -0.010 | 17.831 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | HIS | 0 | -0.025 | -0.020 | 21.669 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | GLY | 0 | 0.012 | 0.011 | 22.154 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | MET | 0 | -0.056 | 0.010 | 18.374 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | LEU | 0 | 0.015 | 0.017 | 21.905 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | THR | 0 | -0.026 | -0.050 | 22.433 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | ASP | -1 | -0.814 | -0.924 | 24.889 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | ARG | 1 | 0.936 | 0.950 | 27.106 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | ASP | -1 | -0.791 | -0.864 | 26.076 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | ILE | 0 | 0.046 | 0.025 | 28.947 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | VAL | 0 | -0.035 | -0.011 | 31.517 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | ILE | 0 | -0.075 | -0.055 | 31.916 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | LYS | 1 | 0.855 | 0.923 | 27.945 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | GLY | 0 | 0.045 | 0.034 | 33.686 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | LEU | 0 | -0.045 | -0.028 | 35.271 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | ALA | 0 | -0.071 | -0.036 | 36.951 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | ALA | 0 | -0.038 | -0.008 | 37.177 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | GLY | 0 | -0.048 | -0.019 | 39.129 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | LEU | 0 | -0.018 | 0.008 | 36.079 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | ASP | -1 | -0.770 | -0.866 | 39.799 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | PRO | 0 | -0.009 | 0.000 | 36.592 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | ASN | 0 | -0.072 | -0.051 | 36.651 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | THR | 0 | -0.070 | -0.067 | 39.186 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | ALA | 0 | 0.001 | 0.029 | 35.931 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | THR | 0 | -0.020 | -0.029 | 32.958 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | ALA | 0 | 0.034 | -0.001 | 28.030 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | GLY | 0 | 0.043 | 0.008 | 28.594 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | GLU | -1 | -0.978 | -0.992 | 29.662 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | LEU | 0 | 0.016 | 0.005 | 29.690 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ALA | 0 | 0.003 | 0.001 | 25.095 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | ARG | 1 | 0.810 | 0.902 | 25.567 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | ASP | -1 | -0.874 | -0.906 | 27.663 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | SER | 0 | -0.088 | -0.050 | 22.908 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | ILE | 0 | -0.005 | -0.004 | 21.351 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | TYR | 0 | 0.042 | 0.023 | 16.582 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | TYR | 0 | -0.009 | -0.029 | 14.868 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | VAL | 0 | -0.003 | 0.011 | 9.440 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | ASP | -1 | -0.785 | -0.892 | 11.913 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | ALA | 0 | 0.015 | -0.006 | 9.398 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | ASN | 0 | -0.109 | -0.068 | 7.633 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | ALA | 0 | -0.039 | -0.004 | 7.376 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | SER | 0 | 0.021 | -0.026 | 4.807 | -1.033 | -1.033 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | ILE | 0 | 0.061 | 0.007 | 2.557 | -0.622 | 0.182 | 0.970 | -0.349 | -1.424 | 0.000 |
86 | A | 88 | GLN | 0 | 0.009 | 0.001 | 5.434 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | GLU | -1 | -0.841 | -0.890 | 8.461 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | MET | 0 | -0.041 | -0.002 | 4.131 | 0.273 | 0.356 | -0.001 | -0.006 | -0.077 | 0.000 |
89 | A | 91 | LEU | 0 | 0.009 | 0.003 | 9.192 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | ASN | 0 | -0.011 | -0.002 | 11.477 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | VAL | 0 | 0.001 | 0.011 | 13.306 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | MET | 0 | -0.042 | -0.025 | 10.495 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | GLU | -1 | -0.925 | -0.957 | 15.136 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | GLU | -1 | -0.944 | -0.956 | 17.392 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | HIS | 0 | -0.051 | -0.042 | 18.299 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | GLN | 0 | -0.119 | -0.049 | 19.566 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | VAL | 0 | -0.046 | -0.007 | 16.173 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | ARG | 1 | 0.869 | 0.897 | 15.597 | 0.600 | 0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | ARG | 1 | 0.925 | 0.958 | 13.395 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | VAL | 0 | 0.005 | 0.021 | 11.969 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | PRO | 0 | 0.028 | 0.018 | 12.554 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | VAL | 0 | -0.002 | 0.001 | 9.232 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | ILE | 0 | 0.001 | -0.001 | 12.267 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | SER | 0 | 0.009 | -0.012 | 13.585 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | GLU | -1 | -0.927 | -0.961 | 15.432 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | HIS | 0 | -0.026 | -0.021 | 18.619 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | ARG | 1 | 0.815 | 0.904 | 18.819 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | LEU | 0 | -0.001 | 0.001 | 15.829 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | VAL | 0 | -0.041 | -0.028 | 12.342 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | GLY | 0 | 0.036 | -0.003 | 12.248 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | ILE | 0 | -0.011 | 0.011 | 12.547 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | VAL | 0 | 0.021 | 0.028 | 7.181 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | THR | 0 | -0.045 | -0.061 | 10.005 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | GLU | -1 | -0.776 | -0.881 | 9.919 | -1.032 | -1.032 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | ALA | 0 | -0.021 | -0.016 | 10.384 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | ASP | -1 | -0.784 | -0.863 | 7.816 | -1.256 | -1.256 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | ILE | 0 | 0.026 | 0.011 | 5.727 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | ALA | 0 | -0.042 | -0.021 | 6.440 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | ARG | 1 | 0.833 | 0.914 | 8.317 | 1.133 | 1.133 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | HIS | 0 | -0.005 | 0.007 | 3.830 | 0.251 | 0.431 | 0.002 | -0.024 | -0.158 | 0.000 |
121 | A | 123 | LEU | 0 | 0.019 | 0.032 | 3.493 | -3.216 | -2.594 | 0.020 | -0.274 | -0.368 | -0.002 |
122 | A | 124 | PRO | 0 | -0.071 | -0.035 | 3.887 | 0.814 | 0.976 | 0.000 | -0.024 | -0.138 | 0.000 |