![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: R57V8
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 | OptH |
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 | -767206.945059 |
---|---|
FMO2-HF: Nuclear repulsion | 724141.423743 |
FMO2-HF: Total energy | -43065.521316 |
FMO2-MP2: Total energy | -43192.118637 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F022215/ligand_interaction/ligand_F022215.png)
Ligand Interaction
![ligand interaction](./Kdata/F022215/ligand_interaction/ligand_interaction_F022215.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. |
-1.447 | 2.797 | 0.04 | -2.339 | -1.944 | 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 | 0.057 | 0.036 | 2.997 | -3.303 | 0.941 | 0.040 | -2.339 | -1.944 | 0.001 |
4 | A | 1068 | LYS | 1 | 0.925 | 0.987 | 6.756 | 0.622 | 0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 1069 | TYR | 0 | 0.074 | 0.023 | 8.237 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 1070 | LYS | 1 | 0.879 | 0.960 | 13.222 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 1071 | VAL | 0 | 0.027 | 0.008 | 15.837 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 1072 | TRP | 0 | 0.051 | 0.004 | 18.640 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 1073 | ARG | 1 | 0.977 | 0.996 | 21.984 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 1074 | ARG | 1 | 0.974 | 0.986 | 23.031 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 1075 | GLN | 0 | 0.007 | -0.009 | 26.057 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 1076 | GLN | 0 | 0.010 | 0.013 | 28.724 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 1077 | MET | 0 | 0.022 | 0.009 | 32.187 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 1078 | SER | 0 | 0.013 | -0.009 | 34.991 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 1079 | PHE | 0 | -0.004 | 0.011 | 36.580 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 1080 | ILE | 0 | -0.007 | 0.004 | 40.032 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 1081 | ASN | 0 | -0.027 | -0.011 | 42.865 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 1082 | LYS | 1 | 0.851 | 0.897 | 45.911 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 1083 | HIS | 0 | -0.020 | -0.003 | 47.102 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 1084 | GLU | -1 | -0.868 | -0.920 | 51.915 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 1085 | ARG | 1 | 0.823 | 0.889 | 52.392 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 1086 | THR | 0 | 0.050 | 0.030 | 57.099 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 1087 | LEU | 0 | -0.002 | -0.001 | 56.165 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 1088 | ALA | 0 | 0.005 | 0.004 | 59.515 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 1089 | ILE | 0 | -0.019 | -0.019 | 60.846 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 1090 | ASP | -1 | -0.881 | -0.944 | 63.654 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 1091 | GLY | 0 | 0.049 | 0.032 | 66.349 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 1092 | ASP | -1 | -0.879 | -0.945 | 64.123 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 1093 | TYR | 0 | -0.054 | -0.045 | 61.734 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 1094 | ILE | 0 | -0.025 | -0.002 | 57.487 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 1095 | TYR | 0 | -0.012 | -0.016 | 59.692 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 1096 | ILE | 0 | -0.070 | -0.022 | 53.889 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 1097 | VAL | 0 | 0.033 | 0.017 | 57.854 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 1098 | PRO | 0 | -0.030 | -0.022 | 57.472 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 1099 | PRO | 0 | 0.063 | 0.039 | 58.672 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 1100 | GLU | -1 | -0.967 | -0.980 | 61.329 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 1108 | ASN | 0 | 0.055 | 0.019 | 55.809 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 1109 | VAL | 0 | 0.001 | 0.008 | 54.431 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 1110 | LYS | 1 | 0.923 | 0.958 | 55.920 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 1111 | THR | 0 | 0.048 | 0.013 | 56.869 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 1112 | LYS | 1 | 0.858 | 0.944 | 51.247 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 1113 | SER | 0 | 0.065 | 0.033 | 57.084 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 1114 | LEU | 0 | -0.077 | -0.054 | 54.393 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 1115 | HIS | 0 | 0.122 | 0.084 | 58.093 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 1116 | ILE | 0 | 0.041 | 0.037 | 58.304 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 1117 | SER | 0 | -0.027 | -0.026 | 58.001 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 1118 | GLN | 0 | -0.034 | -0.026 | 54.742 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 1119 | VAL | 0 | -0.032 | -0.001 | 53.336 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 1120 | VAL | 0 | -0.037 | -0.028 | 48.388 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 1121 | LEU | 0 | -0.052 | -0.018 | 46.879 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 1122 | VAL | 0 | 0.058 | 0.030 | 51.032 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 1123 | LYS | 1 | 0.884 | 0.947 | 47.983 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 1124 | LYS | 1 | 0.990 | 1.008 | 50.744 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 1125 | SER | 0 | -0.061 | -0.028 | 47.052 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 1126 | LYS | 1 | 0.951 | 0.969 | 45.757 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 1127 | ARG | 1 | 0.913 | 0.951 | 39.181 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 1128 | VAL | 0 | 0.064 | 0.042 | 46.390 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 1129 | PRO | 0 | 0.031 | 0.013 | 48.997 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 1130 | GLU | -1 | -0.792 | -0.915 | 52.450 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 1131 | HIS | 0 | -0.012 | 0.017 | 46.687 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 1132 | PHE | 0 | 0.010 | -0.018 | 50.416 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 1133 | LYS | 1 | 0.896 | 0.972 | 44.504 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 1134 | ILE | 0 | 0.054 | 0.021 | 49.550 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 1135 | PHE | 0 | -0.074 | -0.036 | 44.077 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 1136 | VAL | 0 | 0.061 | 0.024 | 49.046 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 1137 | ARG | 1 | 0.912 | 0.963 | 47.259 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 1138 | ARG | 1 | 0.823 | 0.889 | 50.572 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 1139 | GLU | -1 | -0.674 | -0.805 | 52.466 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 1140 | GLY | 0 | 0.001 | -0.022 | 51.249 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 1141 | GLN | 0 | -0.022 | -0.004 | 47.617 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 1142 | ASP | -1 | -0.881 | -0.913 | 42.215 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 1143 | ASP | -1 | -0.838 | -0.900 | 43.192 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 1144 | ILE | 0 | -0.093 | -0.046 | 44.270 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 1145 | LYS | 1 | 0.804 | 0.883 | 44.765 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 1146 | ARG | 1 | 0.918 | 0.946 | 41.576 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 1147 | TYR | 0 | 0.029 | 0.018 | 46.027 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 1148 | TYR | 0 | -0.011 | -0.024 | 41.914 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 1149 | PHE | 0 | 0.015 | 0.001 | 47.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 1150 | GLU | -1 | -0.771 | -0.878 | 50.488 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 1151 | ALA | 0 | -0.051 | -0.020 | 52.351 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 1152 | VAL | 0 | 0.072 | 0.040 | 55.699 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 1153 | SER | 0 | 0.064 | 0.031 | 57.555 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 1154 | GLY | 0 | 0.025 | 0.009 | 56.138 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 1155 | GLN | 0 | 0.035 | 0.006 | 57.052 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 1156 | GLU | -1 | -0.839 | -0.923 | 60.021 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 1157 | CYS | 0 | -0.082 | -0.017 | 53.492 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 1158 | THR | 0 | -0.039 | -0.043 | 57.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 1159 | GLU | -1 | -0.881 | -0.921 | 58.565 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 1160 | ILE | 0 | 0.035 | 0.019 | 57.281 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 1161 | VAL | 0 | -0.028 | -0.026 | 54.364 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 1162 | THR | 0 | -0.020 | -0.012 | 57.314 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 1163 | ARG | 1 | 0.923 | 0.969 | 60.304 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 1164 | LEU | 0 | 0.013 | 0.005 | 56.572 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 1165 | GLN | 0 | -0.040 | -0.032 | 54.441 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 1166 | ASN | 0 | 0.015 | 0.027 | 58.845 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 1167 | LEU | 0 | 0.017 | 0.018 | 61.782 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 1168 | LEU | 0 | -0.035 | -0.004 | 55.600 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 1169 | SER | 0 | -0.027 | -0.056 | 60.188 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 1170 | ALA | 0 | 0.005 | 0.000 | 61.730 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 1171 | TYR | 0 | 0.012 | 0.002 | 60.998 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 1172 | ARG | 1 | 0.815 | 0.897 | 56.062 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 1173 | MET | 0 | -0.032 | -0.006 | 61.748 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 1174 | ASN | 0 | -0.020 | 0.016 | 64.422 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |