![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: K34M3
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 | 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 | 103 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -765875.641441 |
---|---|
FMO2-HF: Nuclear repulsion | 722808.978531 |
FMO2-HF: Total energy | -43066.66291 |
FMO2-MP2: Total energy | -43193.189593 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F022213/ligand_interaction/ligand_F022213.png)
Ligand Interaction
![ligand interaction](./Kdata/F022213/ligand_interaction/ligand_interaction_F022213.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. |
0.457 | 3.027 | -0.014 | -1.402 | -1.154 | 0.005 |
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 | 0.027 | 0.018 | 3.869 | -1.273 | 1.297 | -0.014 | -1.402 | -1.154 | 0.005 |
4 | A | 1068 | LYS | 1 | 0.907 | 0.960 | 6.564 | 0.566 | 0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 1069 | TYR | 0 | 0.078 | 0.043 | 7.536 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 1070 | LYS | 1 | 0.841 | 0.931 | 13.113 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 1071 | VAL | 0 | 0.050 | 0.020 | 15.861 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 1072 | TRP | 0 | 0.087 | 0.021 | 18.671 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 1073 | ARG | 1 | 0.913 | 0.958 | 22.207 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 1074 | ARG | 1 | 0.983 | 0.990 | 23.477 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 1075 | GLN | 0 | 0.044 | 0.022 | 26.036 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 1076 | GLN | 0 | -0.001 | 0.011 | 28.783 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 1077 | MET | 0 | 0.029 | 0.013 | 32.535 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 1078 | SER | 0 | 0.012 | -0.005 | 35.185 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 1079 | PHE | 0 | 0.007 | 0.010 | 37.007 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 1080 | ILE | 0 | -0.002 | -0.001 | 40.621 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 1081 | ASN | 0 | -0.011 | -0.006 | 43.130 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 1082 | LYS | 1 | 0.850 | 0.903 | 45.873 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 1083 | HIS | 0 | -0.006 | -0.013 | 47.845 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 1084 | GLU | -1 | -0.871 | -0.922 | 52.007 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 1085 | ARG | 1 | 0.839 | 0.908 | 52.517 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 1086 | THR | 0 | 0.053 | 0.041 | 57.288 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 1087 | LEU | 0 | -0.019 | -0.021 | 56.118 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 1088 | ALA | 0 | 0.026 | 0.025 | 59.799 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 1089 | ILE | 0 | -0.010 | -0.033 | 61.111 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 1090 | ASP | -1 | -0.853 | -0.896 | 63.941 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 1091 | GLY | 0 | 0.041 | 0.018 | 66.712 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 1092 | ASP | -1 | -0.792 | -0.888 | 65.012 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 1093 | TYR | 0 | -0.033 | -0.025 | 62.170 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 1094 | ILE | 0 | -0.019 | -0.002 | 57.472 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 1095 | TYR | 0 | -0.059 | -0.062 | 60.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 1096 | ILE | 0 | -0.032 | -0.002 | 53.813 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 1097 | VAL | 0 | 0.021 | -0.001 | 57.990 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 1098 | PRO | 0 | -0.048 | -0.023 | 58.221 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 1099 | PRO | 0 | 0.035 | 0.032 | 58.802 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 1100 | GLU | -1 | -0.967 | -0.983 | 61.666 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 1108 | ASN | 0 | 0.093 | 0.029 | 56.600 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 1109 | VAL | 0 | -0.020 | -0.003 | 54.064 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 1110 | LYS | 1 | 0.904 | 0.949 | 55.911 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 1111 | THR | 0 | 0.045 | 0.015 | 56.512 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 1112 | LYS | 1 | 0.881 | 0.951 | 51.467 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 1113 | SER | 0 | 0.059 | 0.034 | 57.152 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 1114 | LEU | 0 | -0.071 | -0.040 | 54.609 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 1115 | HIS | 0 | 0.039 | 0.034 | 58.178 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 1116 | ILE | 0 | 0.006 | 0.007 | 58.503 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 1117 | SER | 0 | -0.020 | -0.021 | 58.359 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 1118 | GLN | 0 | 0.000 | -0.012 | 54.923 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 1119 | VAL | 0 | -0.035 | -0.009 | 53.597 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 1120 | VAL | 0 | -0.021 | -0.013 | 48.912 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 1121 | LEU | 0 | -0.028 | -0.011 | 47.417 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 1122 | VAL | 0 | 0.025 | 0.022 | 51.275 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 1123 | LYS | 1 | 0.866 | 0.942 | 48.700 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 1124 | LYS | 1 | 0.932 | 0.976 | 51.061 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 1125 | SER | 0 | 0.014 | 0.000 | 47.422 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 1126 | LYS | 1 | 0.925 | 0.950 | 46.515 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 1127 | ARG | 1 | 0.918 | 0.955 | 39.172 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 1128 | VAL | 0 | 0.065 | 0.047 | 46.717 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 1129 | PRO | 0 | 0.020 | 0.012 | 49.410 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 1130 | GLU | -1 | -0.797 | -0.909 | 52.355 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 1131 | HIS | 0 | -0.026 | -0.012 | 48.602 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 1132 | PHE | 0 | 0.010 | -0.017 | 50.824 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 1133 | LYS | 1 | 0.856 | 0.952 | 44.164 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 1134 | ILE | 0 | 0.058 | 0.024 | 50.016 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 1135 | PHE | 0 | -0.052 | -0.028 | 44.060 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 1136 | VAL | 0 | 0.047 | 0.009 | 49.406 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 1137 | ARG | 1 | 0.860 | 0.942 | 46.212 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 1138 | ARG | 1 | 0.818 | 0.904 | 50.983 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 1139 | GLU | -1 | -0.709 | -0.832 | 52.532 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 1140 | GLY | 0 | 0.024 | -0.001 | 51.403 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 1141 | GLN | 0 | -0.008 | 0.004 | 47.666 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 1142 | ASP | -1 | -0.857 | -0.905 | 42.292 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 1143 | ASP | -1 | -0.809 | -0.896 | 43.064 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 1144 | ILE | 0 | -0.058 | -0.022 | 44.553 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 1145 | LYS | 1 | 0.832 | 0.900 | 45.193 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 1146 | ARG | 1 | 0.875 | 0.921 | 42.077 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 1147 | TYR | 0 | 0.020 | 0.022 | 46.119 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 1148 | TYR | 0 | 0.027 | -0.011 | 42.438 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 1149 | PHE | 0 | 0.007 | 0.000 | 48.327 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 1150 | GLU | -1 | -0.796 | -0.883 | 49.966 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 1151 | ALA | 0 | -0.029 | -0.002 | 52.519 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 1152 | VAL | 0 | 0.046 | 0.030 | 56.076 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 1153 | SER | 0 | 0.028 | 0.013 | 58.272 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 1154 | GLY | 0 | 0.044 | 0.017 | 56.426 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 1155 | GLN | 0 | 0.035 | 0.014 | 57.376 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 1156 | GLU | -1 | -0.809 | -0.897 | 59.770 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 1157 | CYS | 0 | -0.043 | 0.007 | 53.660 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 1158 | THR | 0 | -0.029 | -0.041 | 57.160 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 1159 | GLU | -1 | -0.812 | -0.868 | 58.716 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 1160 | ILE | 0 | 0.030 | 0.015 | 57.685 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 1161 | VAL | 0 | -0.023 | -0.012 | 54.695 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 1162 | THR | 0 | -0.003 | -0.012 | 57.585 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 1163 | ARG | 1 | 0.855 | 0.918 | 60.642 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 1164 | LEU | 0 | 0.035 | 0.014 | 57.167 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 1165 | GLN | 0 | -0.043 | -0.037 | 54.588 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 1166 | ASN | 0 | -0.028 | -0.008 | 59.079 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 1167 | LEU | 0 | 0.031 | 0.025 | 62.080 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 1168 | LEU | 0 | -0.025 | -0.013 | 55.567 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 1169 | SER | 0 | -0.041 | -0.038 | 60.155 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 1170 | ALA | 0 | 0.007 | 0.000 | 61.751 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 1171 | TYR | 0 | 0.012 | 0.002 | 61.076 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 1172 | ARG | 1 | 0.808 | 0.873 | 55.871 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 1173 | MET | 0 | 0.005 | 0.031 | 61.598 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 1174 | ASN | 0 | -0.114 | -0.047 | 64.654 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |