![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: Q12JY
Calculation Name: 3ULC-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3ULC
Chain ID: A
UniProt ID: Q08236
Base Structure: X-ray
Registration Date: 2023-06-20
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 | 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 | 103 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -766601.372924 |
---|---|
FMO2-HF: Nuclear repulsion | 723535.180849 |
FMO2-HF: Total energy | -43066.192075 |
FMO2-MP2: Total energy | -43192.758428 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F022214/ligand_interaction/ligand_F022214.png)
Ligand Interaction
![ligand interaction](./Kdata/F022214/ligand_interaction/ligand_interaction_F022214.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:1065:ALA)
Summations of interaction energy for
fragment #1(A:1065:ALA)
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. |
-1.244 | 2.861 | -0.023 | -2.264 | -1.818 | 0.001 |
Interaction energy analysis for fragmet #1(A:1065:ALA)
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 | 1067 | HIS | 0 | 0.038 | 0.031 | 3.427 | -3.087 | 1.018 | -0.023 | -2.264 | -1.818 | 0.001 |
4 | A | 1068 | LYS | 1 | 0.939 | 0.988 | 6.815 | 0.608 | 0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 1069 | TYR | 0 | 0.073 | 0.025 | 7.845 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 1070 | LYS | 1 | 0.853 | 0.944 | 13.277 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 1071 | VAL | 0 | 0.032 | 0.006 | 15.863 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 1072 | TRP | 0 | 0.064 | 0.013 | 18.690 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 1073 | ARG | 1 | 0.920 | 0.968 | 22.029 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 1074 | ARG | 1 | 0.983 | 0.985 | 23.074 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 1075 | GLN | 0 | 0.049 | 0.019 | 26.098 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 1076 | GLN | 0 | 0.018 | 0.021 | 28.764 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 1077 | MET | 0 | 0.024 | 0.008 | 32.225 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 1078 | SER | 0 | 0.003 | -0.012 | 34.936 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 1079 | PHE | 0 | -0.004 | 0.010 | 36.617 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 1080 | ILE | 0 | -0.008 | 0.000 | 40.120 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 1081 | ASN | 0 | -0.020 | -0.006 | 42.902 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 1082 | LYS | 1 | 0.861 | 0.891 | 45.949 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 1083 | HIS | 0 | -0.027 | -0.006 | 47.276 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 1084 | GLU | -1 | -0.860 | -0.923 | 51.953 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 1085 | ARG | 1 | 0.835 | 0.902 | 52.410 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 1086 | THR | 0 | 0.055 | 0.030 | 57.134 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 1087 | LEU | 0 | -0.007 | -0.006 | 55.892 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 1088 | ALA | 0 | 0.007 | 0.005 | 59.546 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 1089 | ILE | 0 | -0.019 | -0.017 | 60.840 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 1090 | ASP | -1 | -0.843 | -0.909 | 63.682 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 1091 | GLY | 0 | 0.047 | 0.029 | 66.375 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 1092 | ASP | -1 | -0.820 | -0.912 | 64.431 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 1093 | TYR | 0 | -0.042 | -0.031 | 61.932 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 1094 | ILE | 0 | -0.028 | -0.009 | 57.360 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 1095 | TYR | 0 | -0.043 | -0.041 | 59.721 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 1096 | ILE | 0 | -0.060 | -0.022 | 53.823 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 1097 | VAL | 0 | 0.033 | 0.013 | 57.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 1098 | PRO | 0 | -0.036 | -0.017 | 57.550 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 1099 | PRO | 0 | 0.042 | 0.032 | 58.584 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 1100 | GLU | -1 | -0.963 | -0.980 | 61.367 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 1108 | ASN | 0 | 0.072 | 0.021 | 56.647 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 1109 | VAL | 0 | -0.004 | 0.012 | 54.501 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 1110 | LYS | 1 | 0.899 | 0.943 | 55.960 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 1111 | THR | 0 | 0.046 | 0.016 | 56.904 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 1112 | LYS | 1 | 0.880 | 0.952 | 51.250 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 1113 | SER | 0 | 0.058 | 0.027 | 57.116 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 1114 | LEU | 0 | -0.065 | -0.046 | 54.471 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 1115 | HIS | 0 | 0.062 | 0.061 | 58.120 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 1116 | ILE | 0 | 0.033 | 0.029 | 58.328 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 1117 | SER | 0 | -0.027 | -0.030 | 58.022 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 1118 | GLN | 0 | -0.024 | -0.032 | 54.780 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 1119 | VAL | 0 | -0.036 | -0.006 | 53.359 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 1120 | VAL | 0 | -0.033 | -0.027 | 48.488 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 1121 | LEU | 0 | -0.044 | -0.019 | 47.041 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 1122 | VAL | 0 | 0.063 | 0.036 | 51.053 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 1123 | LYS | 1 | 0.886 | 0.948 | 48.039 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 1124 | LYS | 1 | 0.930 | 0.977 | 50.768 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 1125 | SER | 0 | -0.054 | -0.029 | 46.897 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 1126 | LYS | 1 | 0.954 | 0.969 | 46.205 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 1127 | ARG | 1 | 0.910 | 0.958 | 38.988 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 1128 | VAL | 0 | 0.078 | 0.045 | 46.353 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 1129 | PRO | 0 | 0.054 | 0.031 | 49.023 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 1130 | GLU | -1 | -0.816 | -0.920 | 52.469 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 1131 | HIS | 0 | 0.009 | 0.019 | 46.608 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 1132 | PHE | 0 | 0.003 | -0.015 | 50.456 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 1133 | LYS | 1 | 0.890 | 0.970 | 43.992 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 1134 | ILE | 0 | 0.053 | 0.022 | 49.576 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 1135 | PHE | 0 | -0.067 | -0.033 | 43.965 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 1136 | VAL | 0 | 0.047 | 0.017 | 49.057 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 1137 | ARG | 1 | 0.918 | 0.963 | 46.960 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 1138 | ARG | 1 | 0.818 | 0.890 | 50.594 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 1139 | GLU | -1 | -0.682 | -0.809 | 52.491 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 1140 | GLY | 0 | 0.007 | -0.016 | 51.248 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 1141 | GLN | 0 | -0.016 | 0.003 | 47.585 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 1142 | ASP | -1 | -0.889 | -0.921 | 42.236 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 1143 | ASP | -1 | -0.825 | -0.894 | 43.214 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 1144 | ILE | 0 | -0.098 | -0.044 | 44.301 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 1145 | LYS | 1 | 0.801 | 0.877 | 44.791 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 1146 | ARG | 1 | 0.914 | 0.947 | 41.630 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 1147 | TYR | 0 | 0.032 | 0.018 | 46.056 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 1148 | TYR | 0 | -0.010 | -0.023 | 41.965 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 1149 | PHE | 0 | 0.016 | 0.000 | 47.951 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 1150 | GLU | -1 | -0.817 | -0.889 | 50.007 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 1151 | ALA | 0 | -0.042 | -0.013 | 52.382 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 1152 | VAL | 0 | 0.053 | 0.032 | 55.730 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 1153 | SER | 0 | 0.033 | 0.015 | 57.593 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 1154 | GLY | 0 | 0.050 | 0.023 | 56.163 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 1155 | GLN | 0 | 0.061 | 0.016 | 57.079 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 1156 | GLU | -1 | -0.814 | -0.907 | 59.586 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 1157 | CYS | 0 | -0.042 | -0.004 | 53.540 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 1158 | THR | 0 | -0.024 | -0.039 | 57.129 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 1159 | GLU | -1 | -0.826 | -0.869 | 58.589 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 1160 | ILE | 0 | 0.032 | 0.020 | 57.373 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 1161 | VAL | 0 | -0.023 | -0.021 | 54.364 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 1162 | THR | 0 | -0.022 | -0.019 | 57.337 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 1163 | ARG | 1 | 0.847 | 0.908 | 60.326 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 1164 | LEU | 0 | 0.020 | 0.010 | 56.787 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 1165 | GLN | 0 | -0.045 | -0.037 | 54.435 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 1166 | ASN | 0 | 0.010 | 0.006 | 58.865 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 1167 | LEU | 0 | 0.033 | 0.024 | 61.836 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 1168 | LEU | 0 | -0.031 | -0.006 | 55.604 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 1169 | SER | 0 | -0.035 | -0.038 | 60.207 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 1170 | ALA | 0 | 0.007 | 0.003 | 61.747 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 1171 | TYR | 0 | 0.008 | -0.004 | 60.717 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 1172 | ARG | 1 | 0.830 | 0.903 | 55.931 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 1173 | MET | 0 | -0.010 | 0.011 | 61.764 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 1174 | ASN | 0 | -0.090 | -0.022 | 64.795 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |