FMODB ID: 94JY2
Calculation Name: 1FTF-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1FTF
Chain ID: A
UniProt ID: P0A2W6
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 116 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -937200.658564 |
---|---|
FMO2-HF: Nuclear repulsion | 892166.033216 |
FMO2-HF: Total energy | -45034.625349 |
FMO2-MP2: Total energy | -45167.026025 |
3D Structure
Ligand structure
Ligand Interaction
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:1003:MET)
Summations of interaction energy for
fragment #1(A:1003: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. |
-6.521 | -3.8 | 11.163 | -5.186 | -8.698 | -0.022 |
Interaction energy analysis for fragmet #1(A:1003: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 | 1005 | VAL | 0 | -0.036 | -0.025 | 2.768 | -3.835 | -0.281 | 0.771 | -1.658 | -2.668 | -0.005 |
4 | A | 1006 | GLY | 0 | 0.056 | 0.031 | 4.640 | 0.636 | 0.803 | -0.001 | -0.018 | -0.147 | 0.000 |
5 | A | 1007 | HIS | 0 | -0.094 | -0.061 | 8.172 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 1008 | GLY | 0 | 0.041 | 0.034 | 11.110 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 1009 | ILE | 0 | -0.029 | -0.011 | 14.745 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 1010 | ASP | -1 | -0.863 | -0.949 | 18.062 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 1011 | ILE | 0 | -0.012 | 0.001 | 21.643 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 1012 | GLU | -1 | -0.850 | -0.924 | 25.130 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 1013 | GLU | -1 | -0.956 | -0.973 | 28.203 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 1014 | LEU | 0 | -0.006 | -0.012 | 30.967 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 1015 | ALA | 0 | 0.060 | 0.038 | 33.497 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 1016 | SER | 0 | 0.023 | 0.022 | 32.866 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 1017 | ILE | 0 | 0.015 | 0.011 | 30.000 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 1018 | GLU | -1 | -0.949 | -0.984 | 33.917 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 1019 | SER | 0 | -0.050 | -0.041 | 37.371 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 1020 | ALA | 0 | -0.070 | -0.038 | 35.103 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 1021 | VAL | 0 | -0.032 | -0.020 | 35.793 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 1022 | THR | 0 | -0.038 | -0.016 | 38.174 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 1023 | ARG | 1 | 0.865 | 0.958 | 38.488 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 1024 | HIS | 0 | 0.023 | 0.008 | 36.852 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 1025 | GLU | -1 | -0.880 | -0.945 | 39.016 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 1026 | GLY | 0 | -0.016 | -0.013 | 37.769 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 1027 | PHE | 0 | -0.011 | -0.008 | 31.107 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 1028 | ALA | 0 | 0.080 | 0.035 | 33.037 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 1029 | LYS | 1 | 0.999 | 0.989 | 32.335 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 1030 | ARG | 1 | 0.900 | 0.963 | 29.781 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 1031 | VAL | 0 | -0.018 | 0.002 | 27.378 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 1032 | LEU | 0 | -0.023 | -0.007 | 27.511 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 1033 | THR | 0 | 0.044 | 0.016 | 25.826 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 1034 | ALA | 0 | -0.017 | -0.021 | 29.049 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 1035 | LEU | 0 | 0.062 | 0.039 | 26.814 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 1036 | GLU | -1 | -0.730 | -0.842 | 25.027 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 1037 | MET | 0 | -0.047 | -0.023 | 29.313 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 1038 | GLU | -1 | -0.901 | -0.933 | 32.581 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 1039 | ARG | 1 | 0.946 | 0.988 | 29.347 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 1040 | PHE | 0 | 0.015 | -0.005 | 32.364 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 1041 | THR | 0 | -0.057 | -0.042 | 33.730 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 1042 | SER | 0 | -0.015 | 0.004 | 35.629 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 1043 | LEU | 0 | -0.128 | -0.042 | 32.370 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 1044 | LYS | 1 | 0.989 | 0.979 | 37.042 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 1045 | GLY | 0 | 0.016 | 0.004 | 38.410 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 1046 | ARG | 1 | 1.033 | 1.010 | 37.060 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 1047 | ARG | 1 | 0.985 | 0.995 | 33.910 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 1048 | GLN | 0 | -0.032 | -0.006 | 33.439 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 1049 | ILE | 0 | 0.041 | 0.015 | 33.829 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 1050 | GLU | -1 | -0.850 | -0.940 | 28.636 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 1051 | TYR | 0 | -0.039 | -0.017 | 27.490 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 1052 | LEU | 0 | -0.009 | -0.008 | 28.538 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 1053 | ALA | 0 | 0.035 | 0.020 | 28.672 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 1054 | GLY | 0 | 0.044 | 0.024 | 25.883 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 1055 | ARG | 1 | 0.803 | 0.890 | 24.229 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 1056 | TRP | 0 | -0.018 | -0.004 | 24.094 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 1057 | SER | 0 | -0.001 | -0.011 | 23.622 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 1058 | ALA | 0 | 0.007 | -0.009 | 20.169 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 1059 | LYS | 1 | 0.775 | 0.877 | 19.184 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 1060 | GLU | -1 | -0.868 | -0.935 | 19.690 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 1061 | ALA | 0 | -0.044 | -0.027 | 17.387 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 1062 | PHE | 0 | 0.049 | 0.004 | 13.640 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 1063 | SER | 0 | 0.003 | -0.003 | 14.752 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 1064 | LYS | 1 | 0.915 | 0.966 | 15.842 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 1065 | ALA | 0 | -0.039 | 0.003 | 11.432 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 1066 | MET | 0 | -0.029 | -0.014 | 10.813 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 1067 | GLY | 0 | -0.010 | 0.018 | 12.550 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 1068 | THR | 0 | -0.083 | -0.043 | 14.172 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 1069 | GLY | 0 | 0.044 | 0.016 | 17.689 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 1070 | ILE | 0 | 0.094 | 0.036 | 20.766 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 1071 | SER | 0 | -0.087 | -0.041 | 22.159 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 1072 | LYS | 1 | 0.878 | 0.949 | 17.669 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 1073 | LEU | 0 | -0.032 | -0.015 | 16.707 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 1074 | GLY | 0 | 0.060 | 0.039 | 20.676 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 1075 | PHE | 0 | -0.007 | -0.026 | 22.813 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 1076 | GLN | 0 | -0.073 | -0.060 | 24.384 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 1077 | ASP | -1 | -0.949 | -0.950 | 20.287 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 1078 | LEU | 0 | -0.041 | -0.015 | 17.794 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 1079 | GLU | -1 | -0.802 | -0.874 | 21.003 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 1080 | VAL | 0 | -0.003 | -0.001 | 20.500 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 1081 | LEU | 0 | 0.012 | 0.026 | 21.941 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 1082 | ASN | 0 | -0.038 | -0.043 | 22.454 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 1083 | ASN | 0 | 0.085 | 0.045 | 18.887 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 1084 | GLU | -1 | -0.875 | -0.941 | 22.491 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 1085 | ARG | 1 | 0.837 | 0.928 | 21.518 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 1086 | GLY | 0 | 0.023 | 0.003 | 23.941 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 1087 | ALA | 0 | -0.025 | -0.001 | 20.225 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 1088 | PRO | 0 | -0.030 | -0.013 | 20.386 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 1089 | TYR | 0 | 0.002 | -0.005 | 17.175 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 1090 | PHE | 0 | 0.035 | -0.003 | 15.955 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 1091 | SER | 0 | -0.074 | -0.055 | 17.360 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 1092 | GLN | 0 | -0.006 | -0.001 | 19.763 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 1093 | ALA | 0 | 0.065 | 0.009 | 15.607 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 1094 | PRO | 0 | -0.009 | 0.025 | 14.944 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 1095 | PHE | 0 | -0.029 | -0.035 | 6.658 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 1096 | SER | 0 | -0.007 | -0.007 | 9.721 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 1097 | GLY | 0 | 0.063 | 0.051 | 7.534 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 1098 | LYS | 1 | 0.843 | 0.925 | 4.530 | 2.225 | 2.324 | -0.001 | -0.005 | -0.093 | 0.000 |
97 | A | 1099 | ILE | 0 | 0.003 | 0.008 | 8.386 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 1100 | TRP | 0 | -0.087 | -0.040 | 7.250 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 1101 | LEU | 0 | 0.010 | 0.000 | 11.939 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 1102 | SER | 0 | -0.057 | -0.024 | 15.550 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 1103 | ILE | 0 | 0.010 | 0.000 | 18.409 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 1104 | SER | 0 | -0.045 | -0.015 | 21.932 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 1105 | HIS | 0 | -0.004 | 0.008 | 24.900 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 1106 | THR | 0 | 0.023 | 0.019 | 28.433 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 1107 | ASP | -1 | -0.908 | -0.967 | 31.861 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 1108 | GLN | 0 | -0.068 | -0.045 | 33.740 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 1109 | PHE | 0 | 0.007 | 0.005 | 29.196 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 1110 | VAL | 0 | 0.028 | 0.023 | 25.779 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 1111 | THR | 0 | -0.054 | -0.027 | 22.990 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 1112 | ALA | 0 | 0.034 | 0.012 | 20.144 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 1113 | SER | 0 | -0.043 | -0.023 | 15.614 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 1114 | VAL | 0 | 0.058 | 0.015 | 12.484 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 1115 | ILE | 0 | -0.048 | -0.014 | 7.855 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 1116 | LEU | 0 | 0.017 | 0.022 | 7.710 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 1117 | GLU | -1 | -0.880 | -0.939 | 3.003 | 0.639 | 1.662 | 0.101 | -0.325 | -0.799 | 0.001 |
116 | A | 1118 | GLU | -1 | -0.931 | -0.972 | 1.938 | -5.837 | -7.959 | 10.293 | -3.180 | -4.991 | -0.018 |