![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 89M2Y
Calculation Name: 3FQ4-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3FQ4
Chain ID: A
UniProt ID: P16144
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 | 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 | 109 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -866963.461298 |
---|---|
FMO2-HF: Nuclear repulsion | 824072.117626 |
FMO2-HF: Total energy | -42891.343672 |
FMO2-MP2: Total energy | -43019.288445 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037441/ligand_interaction/ligand_F037441.png)
Ligand Interaction
![ligand interaction](./Kdata/F037441/ligand_interaction/ligand_interaction_F037441.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:988:MET)
Summations of interaction energy for
fragment #1(A:988:MET)
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. |
-3.308 | -0.748 | 5.386 | -2.086 | -5.86 | 0 |
Interaction energy analysis for fragmet #1(A:988:MET)
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 | 990 | ASP | -1 | -0.782 | -0.873 | 3.878 | 0.375 | 2.107 | -0.012 | -0.834 | -0.886 | 0.001 |
4 | A | 991 | VAL | 0 | -0.027 | -0.005 | 2.494 | -0.177 | 0.298 | 0.804 | -0.269 | -1.009 | -0.001 |
5 | A | 992 | VAL | 0 | 0.015 | 0.002 | 5.129 | -0.165 | -0.130 | -0.001 | -0.003 | -0.032 | 0.000 |
6 | A | 993 | SER | 0 | -0.046 | -0.021 | 8.705 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 994 | PHE | 0 | 0.023 | 0.006 | 11.031 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 995 | GLU | -1 | -0.924 | -0.960 | 13.808 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 996 | GLN | 0 | -0.016 | -0.010 | 16.021 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 997 | PRO | 0 | 0.013 | 0.012 | 17.329 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 998 | GLU | -1 | -0.787 | -0.865 | 18.594 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 999 | PHE | 0 | 0.034 | 0.020 | 18.894 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 1000 | SER | 0 | -0.025 | -0.013 | 24.289 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 1001 | VAL | 0 | -0.021 | 0.006 | 28.041 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 1002 | SER | 0 | -0.028 | -0.055 | 30.708 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 1003 | ARG | 1 | 0.784 | 0.864 | 33.958 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 1004 | GLY | 0 | 0.064 | 0.040 | 35.861 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 1005 | ASP | -1 | -0.826 | -0.867 | 32.527 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 1006 | GLN | 0 | -0.063 | -0.040 | 33.731 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 1007 | VAL | 0 | -0.086 | -0.049 | 28.512 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 1008 | ALA | 0 | 0.016 | 0.022 | 26.350 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 1009 | ARG | 1 | 0.830 | 0.900 | 25.335 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 1010 | ILE | 0 | -0.025 | -0.009 | 19.729 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 1011 | PRO | 0 | 0.038 | 0.036 | 18.531 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 1012 | VAL | 0 | -0.033 | -0.027 | 13.697 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 1013 | ILE | 0 | 0.026 | 0.010 | 11.583 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 1014 | ARG | 1 | 0.751 | 0.846 | 8.710 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 1015 | ARG | 1 | 0.966 | 0.977 | 6.766 | 1.319 | 1.319 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 1016 | VAL | 0 | -0.014 | -0.015 | 4.816 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 1017 | LEU | 0 | 0.002 | 0.018 | 6.589 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 1018 | ASP | -1 | -0.892 | -0.936 | 7.530 | 1.345 | 1.345 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 1019 | GLY | 0 | 0.023 | 0.014 | 9.159 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 1020 | GLY | 0 | -0.003 | 0.006 | 11.903 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 1021 | LYS | 1 | 0.893 | 0.971 | 13.352 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 1022 | SER | 0 | -0.008 | -0.019 | 9.999 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 1023 | GLN | 0 | -0.009 | 0.005 | 11.692 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 1024 | VAL | 0 | 0.044 | 0.031 | 10.637 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 1025 | SER | 0 | 0.000 | 0.010 | 13.314 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 1026 | TYR | 0 | -0.040 | -0.030 | 15.871 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 1027 | ARG | 1 | 0.927 | 0.948 | 18.155 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 1028 | THR | 0 | 0.055 | 0.035 | 21.070 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 1029 | GLN | 0 | -0.048 | -0.020 | 23.271 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 1030 | ASP | -1 | -0.730 | -0.842 | 25.294 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 1031 | GLY | 0 | 0.008 | -0.004 | 27.346 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 1032 | THR | 0 | -0.001 | 0.011 | 29.209 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 1033 | ALA | 0 | -0.035 | -0.014 | 30.521 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 1034 | GLN | 0 | 0.006 | -0.012 | 30.954 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 1035 | GLY | 0 | 0.087 | 0.026 | 32.008 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 1036 | ASN | 0 | -0.080 | -0.049 | 32.645 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 1037 | ARG | 1 | 0.811 | 0.910 | 35.308 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 1038 | ASP | -1 | -0.770 | -0.868 | 33.530 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 1039 | TYR | 0 | -0.026 | -0.032 | 27.783 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 1040 | ILE | 0 | 0.030 | 0.017 | 30.553 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 1041 | PRO | 0 | -0.048 | -0.019 | 28.261 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 1042 | VAL | 0 | -0.007 | 0.004 | 24.437 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 1043 | GLU | -1 | -0.903 | -0.964 | 22.627 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 1044 | GLY | 0 | 0.088 | 0.070 | 21.929 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 1045 | GLU | -1 | -0.835 | -0.920 | 17.926 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 1046 | LEU | 0 | -0.012 | 0.009 | 15.200 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 1047 | LEU | 0 | -0.039 | -0.025 | 15.072 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 1048 | PHE | 0 | 0.006 | -0.001 | 13.141 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 1049 | GLN | 0 | 0.055 | 0.011 | 15.209 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 1050 | PRO | 0 | 0.003 | -0.004 | 15.557 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 1051 | GLY | 0 | 0.029 | 0.023 | 15.137 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 1052 | GLU | -1 | -0.809 | -0.878 | 15.878 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 1053 | ALA | 0 | 0.048 | 0.017 | 13.330 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 1054 | TRP | 0 | -0.042 | -0.011 | 13.809 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 1055 | LYS | 1 | 0.821 | 0.903 | 16.069 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 1056 | GLU | -1 | -0.779 | -0.879 | 18.502 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 1057 | LEU | 0 | -0.044 | -0.010 | 18.856 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 1058 | GLN | 0 | 0.012 | -0.007 | 22.366 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 1059 | VAL | 0 | -0.001 | 0.014 | 24.361 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 1060 | LYS | 1 | 0.985 | 0.987 | 27.128 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 1061 | LEU | 0 | -0.021 | -0.004 | 30.027 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 1062 | LEU | 0 | -0.027 | -0.003 | 32.889 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 1063 | GLU | -1 | -0.828 | -0.923 | 36.376 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 1064 | LEU | 0 | -0.046 | -0.010 | 38.810 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 1074 | ARG | 1 | 0.990 | 0.997 | 40.645 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 1075 | GLN | 0 | -0.069 | -0.036 | 37.634 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 1076 | VAL | 0 | 0.013 | -0.001 | 32.728 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 1077 | ARG | 1 | 0.802 | 0.889 | 32.959 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 1078 | ARG | 1 | 0.849 | 0.899 | 26.637 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 1079 | PHE | 0 | 0.004 | 0.022 | 25.487 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 1080 | HIS | 0 | 0.013 | 0.017 | 21.865 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 1081 | VAL | 0 | 0.015 | 0.005 | 19.618 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 1082 | GLN | 0 | -0.012 | 0.002 | 17.145 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 1083 | LEU | 0 | 0.014 | 0.021 | 12.215 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 1084 | SER | 0 | -0.041 | -0.033 | 13.218 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 1085 | ASN | 0 | -0.003 | -0.020 | 13.379 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 1086 | PRO | 0 | 0.025 | 0.019 | 8.702 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 1087 | LYS | 1 | 0.838 | 0.892 | 10.915 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 1088 | PHE | 0 | -0.010 | -0.040 | 11.259 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 1089 | GLY | 0 | 0.077 | 0.050 | 8.400 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 1090 | ALA | 0 | -0.017 | 0.005 | 6.611 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 1091 | HIS | 1 | 0.850 | 0.912 | 3.323 | -4.895 | -4.598 | 4.596 | -0.974 | -3.919 | 0.000 |
96 | A | 1092 | LEU | 0 | 0.007 | 0.021 | 5.312 | -0.728 | -0.707 | -0.001 | -0.006 | -0.014 | 0.000 |
97 | A | 1093 | GLY | 0 | 0.002 | -0.009 | 5.653 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 1094 | GLN | 0 | -0.035 | -0.021 | 7.280 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 1095 | PRO | 0 | 0.034 | 0.031 | 10.250 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 1096 | HIS | 0 | 0.051 | 0.023 | 10.409 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 1097 | SER | 0 | -0.046 | -0.040 | 12.446 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 1098 | THR | 0 | -0.016 | -0.014 | 16.217 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 1099 | THR | 0 | -0.014 | -0.017 | 19.206 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 1100 | ILE | 0 | -0.018 | -0.009 | 22.399 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 1101 | ILE | 0 | -0.028 | -0.027 | 25.700 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 1102 | ILE | 0 | 0.013 | 0.021 | 28.911 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 1103 | ARG | 1 | 0.928 | 0.945 | 29.953 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 1104 | ASP | -1 | -0.806 | -0.908 | 35.058 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 1105 | PRO | 0 | -0.015 | 0.003 | 38.500 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |