![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 66LQZ
Calculation Name: 3ULC-A-Xray320
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: 2021-09-07
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200129 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 107 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -773169.335258 |
---|---|
FMO2-HF: Nuclear repulsion | 729761.968297 |
FMO2-HF: Total energy | -43407.366961 |
FMO2-MP2: Total energy | -43535.036158 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F016366/ligand_interaction/ligand_F016366.png)
Ligand Interaction
![ligand interaction](./Kdata/F016366/ligand_interaction/ligand_interaction_F016366.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:1064:ACE )
Summations of interaction energy for
fragment #1(A:1064:ACE )
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. |
1.723 | 2.522 | -0.006 | -0.406 | -0.388 | 0 |
Interaction energy analysis for fragmet #1(A:1064:ACE )
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 | 1066 | TYR | 0 | -0.010 | -0.004 | 3.844 | 1.181 | 1.980 | -0.006 | -0.406 | -0.388 | 0.000 |
4 | A | 1067 | HIS | 0 | 0.068 | 0.041 | 6.838 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 1068 | LYS | 1 | 0.923 | 0.986 | 10.678 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 1069 | TYR | 0 | 0.074 | 0.023 | 13.041 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 1070 | LYS | 1 | 0.879 | 0.960 | 17.041 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 1071 | VAL | 0 | 0.028 | 0.008 | 19.435 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 1072 | TRP | 0 | 0.051 | 0.003 | 22.158 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 1073 | ARG | 1 | 0.978 | 0.996 | 24.417 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 1074 | ARG | 1 | 0.974 | 0.986 | 25.686 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 1075 | GLN | 0 | 0.008 | -0.009 | 28.887 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 1076 | GLN | 0 | 0.008 | 0.011 | 31.200 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 1077 | MET | 0 | 0.022 | 0.009 | 34.700 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 1078 | SER | 0 | 0.014 | -0.009 | 36.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 1079 | PHE | 0 | -0.004 | 0.011 | 38.599 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 1080 | ILE | 0 | -0.007 | 0.003 | 41.997 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 1081 | ASN | 0 | -0.027 | -0.010 | 44.931 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 1082 | LYS | 1 | 0.852 | 0.898 | 48.113 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 1083 | HIS | 0 | -0.021 | -0.003 | 49.662 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 1084 | GLU | -1 | -0.867 | -0.919 | 54.293 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 1085 | ARG | 1 | 0.822 | 0.887 | 55.125 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 1086 | THR | 0 | 0.049 | 0.030 | 59.532 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 1087 | LEU | 0 | -0.003 | -0.001 | 58.526 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 1088 | ALA | 0 | 0.012 | 0.007 | 61.889 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 1089 | ILE | 0 | -0.021 | -0.019 | 63.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 1090 | ASP | -1 | -0.879 | -0.944 | 66.029 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 1091 | GLY | 0 | 0.052 | 0.033 | 68.926 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 1092 | ASP | -1 | -0.877 | -0.944 | 66.721 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 1093 | TYR | 0 | -0.058 | -0.047 | 64.662 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 1094 | ILE | 0 | -0.023 | -0.001 | 59.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 1095 | TYR | 0 | -0.013 | -0.017 | 62.387 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 1096 | ILE | 0 | -0.067 | -0.020 | 56.520 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 1097 | VAL | 0 | 0.030 | 0.016 | 60.501 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 1098 | PRO | 0 | -0.031 | -0.023 | 60.202 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 1099 | PRO | 0 | 0.054 | 0.037 | 61.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 1100 | GLU | -1 | -0.953 | -0.983 | 63.946 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 1101 | NME | 0 | -0.005 | 0.004 | 66.344 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 1107 | ACE | 0 | 0.114 | 0.051 | 63.130 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 1108 | ASN | 0 | -0.068 | -0.039 | 59.018 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 1109 | VAL | 0 | 0.006 | 0.012 | 57.362 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 1110 | LYS | 1 | 0.933 | 0.964 | 58.990 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 1111 | THR | 0 | 0.047 | 0.012 | 59.850 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 1112 | LYS | 1 | 0.855 | 0.943 | 54.145 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 1113 | SER | 0 | 0.081 | 0.042 | 60.002 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 1114 | LEU | 0 | -0.078 | -0.049 | 57.132 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 1115 | HIS | 0 | 0.125 | 0.088 | 60.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 1116 | ILE | 0 | 0.042 | 0.039 | 60.998 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 1117 | SER | 0 | -0.022 | -0.024 | 60.527 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 1118 | GLN | 0 | 0.002 | 0.001 | 57.559 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 1119 | VAL | 0 | -0.034 | 0.000 | 56.023 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 1120 | VAL | 0 | -0.022 | -0.019 | 50.890 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 1121 | LEU | 0 | -0.052 | -0.018 | 49.016 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 1122 | VAL | 0 | 0.059 | 0.030 | 53.236 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 1123 | LYS | 1 | 0.882 | 0.946 | 49.626 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 1124 | LYS | 1 | 0.987 | 1.005 | 52.551 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 1125 | SER | 0 | -0.059 | -0.026 | 48.510 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 1126 | LYS | 1 | 0.952 | 0.970 | 46.548 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 1127 | ARG | 1 | 0.913 | 0.952 | 40.442 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 1128 | VAL | 0 | 0.065 | 0.041 | 47.675 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 1129 | PRO | 0 | 0.034 | 0.015 | 50.243 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 1130 | GLU | -1 | -0.791 | -0.914 | 53.798 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 1131 | HIS | 0 | -0.015 | 0.016 | 48.272 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 1132 | PHE | 0 | 0.011 | -0.017 | 52.215 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 1133 | LYS | 1 | 0.896 | 0.972 | 46.442 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 1134 | ILE | 0 | 0.054 | 0.020 | 51.657 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 1135 | PHE | 0 | -0.077 | -0.038 | 46.299 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 1136 | VAL | 0 | 0.043 | 0.015 | 51.558 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 1137 | ARG | 1 | 0.868 | 0.934 | 50.059 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 1138 | ARG | 1 | 0.883 | 0.902 | 53.583 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 1139 | GLU | -1 | -0.822 | -0.895 | 52.976 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 1140 | GLY | 0 | 0.035 | 0.038 | 53.216 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 1141 | GLN | 0 | -0.032 | -0.036 | 49.138 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 1142 | ASP | -1 | -0.855 | -0.921 | 46.515 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 1143 | ASP | -1 | -0.859 | -0.898 | 46.316 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 1144 | ILE | 0 | -0.061 | -0.018 | 47.238 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 1145 | LYS | 1 | 0.820 | 0.893 | 47.637 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 1146 | ARG | 1 | 0.915 | 0.944 | 44.142 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 1147 | TYR | 0 | 0.024 | 0.014 | 48.604 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 1148 | TYR | 0 | -0.012 | -0.023 | 44.224 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 1149 | PHE | 0 | 0.016 | 0.001 | 50.155 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 1150 | GLU | -1 | -0.771 | -0.878 | 52.389 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 1151 | ALA | 0 | -0.050 | -0.019 | 54.233 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 1152 | VAL | 0 | 0.073 | 0.040 | 57.409 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 1153 | SER | 0 | 0.067 | 0.030 | 58.987 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 1154 | GLY | 0 | 0.032 | 0.011 | 57.521 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 1155 | GLN | 0 | -0.002 | 0.001 | 58.394 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 1156 | GLU | -1 | -0.821 | -0.924 | 61.690 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 1157 | CYS | 0 | -0.082 | -0.018 | 55.081 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 1158 | THR | 0 | -0.037 | -0.043 | 58.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 1159 | GLU | -1 | -0.879 | -0.920 | 60.098 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 1160 | ILE | 0 | 0.035 | 0.019 | 59.297 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 1161 | VAL | 0 | -0.031 | -0.027 | 56.104 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 1162 | THR | 0 | -0.016 | -0.010 | 59.154 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 1163 | ARG | 1 | 0.925 | 0.970 | 62.045 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 1164 | LEU | 0 | 0.007 | 0.002 | 58.792 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 1165 | GLN | 0 | -0.035 | -0.030 | 56.244 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 1166 | ASN | 0 | 0.016 | 0.027 | 60.801 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 1167 | LEU | 0 | 0.017 | 0.017 | 63.996 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 1168 | LEU | 0 | -0.038 | -0.005 | 57.829 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 1169 | SER | 0 | -0.024 | -0.054 | 62.401 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 1170 | ALA | 0 | 0.003 | -0.001 | 63.777 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 1171 | TYR | 0 | 0.016 | 0.002 | 63.544 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 1172 | ARG | 1 | 0.826 | 0.905 | 58.518 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 1173 | MET | 0 | -0.015 | -0.003 | 64.042 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 1174 | ASN | 0 | -0.052 | -0.007 | 66.957 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 1175 | NME | 0 | 0.004 | 0.014 | 65.424 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |