FMODB ID: Z67MN
Calculation Name: 1QUQ-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1QUQ
Chain ID: B
UniProt ID: P15927
Base Structure: X-ray
Registration Date: 2023-06-22
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 | 114 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -904430.353631 |
---|---|
FMO2-HF: Nuclear repulsion | 858915.2139 |
FMO2-HF: Total energy | -45515.139731 |
FMO2-MP2: Total energy | -45644.781535 |
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(B:3:ASP)
Summations of interaction energy for
fragment #1(B:3:ASP)
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. |
-5.368 | 2.608 | 10.905 | -8.832 | -10.048 | 0.069 |
Interaction energy analysis for fragmet #1(B:3:ASP)
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 | B | 5 | MET | 0 | -0.022 | -0.018 | 2.549 | -28.623 | -22.121 | 3.839 | -4.635 | -5.705 | 0.046 |
4 | B | 6 | ASP | -1 | -0.885 | -0.933 | 5.064 | 37.266 | 37.531 | -0.001 | -0.020 | -0.244 | 0.000 |
5 | B | 7 | LEU | 0 | -0.042 | -0.017 | 7.580 | -5.015 | -5.015 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 8 | PRO | 0 | -0.010 | 0.013 | 9.285 | 2.148 | 2.148 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 9 | ARG | 1 | 0.878 | 0.934 | 6.126 | -40.962 | -40.962 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 10 | SER | 0 | 0.022 | 0.009 | 10.537 | -1.645 | -1.645 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 11 | ARG | 1 | 0.828 | 0.901 | 13.292 | -21.882 | -21.882 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 12 | ILE | 0 | -0.030 | -0.010 | 14.817 | -1.387 | -1.387 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 13 | ASN | 0 | 0.050 | 0.010 | 17.396 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 14 | ALA | 0 | 0.066 | 0.024 | 19.459 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 15 | GLY | 0 | -0.052 | -0.026 | 20.713 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 16 | MET | 0 | -0.013 | 0.008 | 19.311 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 17 | LEU | 0 | -0.003 | 0.005 | 16.027 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 18 | ALA | 0 | 0.010 | -0.002 | 18.286 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 19 | GLN | 0 | -0.058 | -0.030 | 20.476 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 20 | PHE | 0 | -0.021 | -0.018 | 15.185 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 21 | ILE | 0 | -0.014 | -0.006 | 15.188 | 1.288 | 1.288 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 22 | ASP | -1 | -0.836 | -0.913 | 12.312 | 20.779 | 20.779 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 23 | LYS | 1 | 0.859 | 0.936 | 12.166 | -16.321 | -16.321 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 24 | PRO | 0 | 0.021 | -0.001 | 7.645 | 0.590 | 0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 25 | VAL | 0 | -0.063 | -0.030 | 9.319 | -2.499 | -2.499 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 26 | CYS | 0 | -0.029 | -0.015 | 9.417 | 2.586 | 2.586 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 27 | PHE | 0 | 0.019 | -0.012 | 11.430 | -2.491 | -2.491 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 28 | VAL | 0 | 0.026 | 0.023 | 13.681 | 1.081 | 1.081 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 29 | GLY | 0 | 0.004 | -0.008 | 15.988 | -1.059 | -1.059 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 30 | ARG | 1 | 0.934 | 0.975 | 18.452 | -12.719 | -12.719 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 31 | LEU | 0 | -0.013 | 0.008 | 18.431 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 32 | GLU | -1 | -0.861 | -0.884 | 20.646 | 11.785 | 11.785 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 33 | LYS | 1 | 0.831 | 0.883 | 22.132 | -13.288 | -13.288 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 34 | ILE | 0 | 0.064 | 0.042 | 19.530 | 0.816 | 0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 35 | HIS | 0 | -0.002 | 0.020 | 19.765 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 36 | PRO | 0 | 0.018 | -0.005 | 21.283 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 37 | THR | 0 | -0.012 | -0.026 | 19.585 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 38 | GLY | 0 | 0.047 | 0.032 | 18.722 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 39 | LYS | 1 | 0.866 | 0.925 | 13.313 | -18.884 | -18.884 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 40 | MET | 0 | -0.044 | -0.005 | 14.721 | 0.563 | 0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 41 | PHE | 0 | 0.067 | 0.023 | 13.079 | -0.928 | -0.928 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 42 | ILE | 0 | -0.032 | -0.012 | 17.344 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 43 | LEU | 0 | 0.007 | 0.027 | 14.961 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 44 | SER | 0 | -0.041 | -0.049 | 19.269 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 45 | ASP | -1 | -0.711 | -0.887 | 20.540 | 14.241 | 14.241 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 46 | GLY | 0 | -0.020 | -0.028 | 21.739 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 47 | GLU | -1 | -0.876 | -0.914 | 24.331 | 11.553 | 11.553 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 48 | GLY | 0 | 0.000 | 0.004 | 25.961 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 49 | LYS | 1 | 0.843 | 0.924 | 24.083 | -12.621 | -12.621 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 50 | ASN | 0 | -0.030 | -0.015 | 22.032 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 51 | GLY | 0 | 0.050 | 0.041 | 18.245 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 52 | THR | 0 | -0.035 | -0.025 | 17.082 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 53 | ILE | 0 | 0.016 | 0.014 | 11.996 | 0.818 | 0.818 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 54 | GLU | -1 | -0.788 | -0.852 | 12.596 | 17.820 | 17.820 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 55 | LEU | 0 | 0.027 | 0.010 | 10.288 | 2.658 | 2.658 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 56 | MET | 0 | 0.024 | 0.011 | 6.744 | -2.124 | -2.124 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 57 | GLU | -1 | -0.910 | -0.948 | 9.669 | 21.200 | 21.200 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 58 | PRO | 0 | -0.078 | -0.048 | 11.906 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 59 | LEU | 0 | -0.017 | 0.000 | 13.964 | 0.689 | 0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 60 | ASP | -1 | -0.900 | -0.948 | 15.928 | 17.899 | 17.899 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 61 | GLU | -1 | -0.959 | -0.962 | 14.888 | 19.569 | 19.569 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 62 | GLU | -1 | -0.976 | -0.994 | 18.217 | 13.680 | 13.680 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 63 | ILE | 0 | -0.007 | 0.007 | 15.201 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 64 | SER | 0 | -0.023 | -0.031 | 18.652 | -0.972 | -0.972 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 65 | GLY | 0 | 0.023 | 0.019 | 19.875 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 66 | ILE | 0 | -0.035 | -0.026 | 17.649 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 67 | VAL | 0 | 0.029 | 0.012 | 13.337 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 68 | GLU | -1 | -0.812 | -0.897 | 10.777 | 24.550 | 24.550 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 69 | VAL | 0 | 0.009 | -0.005 | 9.687 | 2.629 | 2.629 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 70 | VAL | 0 | 0.029 | 0.013 | 5.298 | -2.417 | -2.417 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 71 | GLY | 0 | 0.037 | 0.011 | 6.085 | 3.953 | 3.953 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 72 | ARG | 1 | 0.851 | 0.941 | 7.092 | -29.643 | -29.643 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 73 | VAL | 0 | -0.031 | 0.007 | 9.250 | -0.971 | -0.971 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 74 | THR | 0 | 0.035 | 0.016 | 12.171 | -0.858 | -0.858 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 75 | ALA | 0 | 0.025 | -0.011 | 14.137 | -0.654 | -0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 76 | LYS | 1 | 0.800 | 0.885 | 16.518 | -17.940 | -17.940 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 77 | ALA | 0 | -0.012 | -0.003 | 17.751 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 78 | THR | 0 | -0.044 | -0.027 | 15.643 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 79 | ILE | 0 | -0.003 | -0.015 | 10.266 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 80 | LEU | 0 | -0.018 | -0.004 | 7.297 | -0.784 | -0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 81 | CYS | 0 | -0.081 | -0.033 | 7.889 | 3.765 | 3.765 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 82 | THR | 0 | -0.042 | -0.012 | 2.168 | -9.338 | -8.774 | 7.064 | -3.952 | -3.677 | 0.022 |
81 | B | 83 | SER | 0 | 0.030 | -0.006 | 3.724 | 0.108 | 0.775 | 0.004 | -0.225 | -0.446 | 0.001 |
82 | B | 84 | TYR | 0 | -0.052 | -0.039 | 5.706 | -2.577 | -2.599 | -0.001 | 0.000 | 0.024 | 0.000 |
83 | B | 85 | VAL | 0 | 0.030 | 0.026 | 8.976 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 86 | GLN | 0 | 0.067 | 0.041 | 11.413 | -0.663 | -0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 87 | PHE | 0 | -0.070 | -0.033 | 14.041 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 88 | LYS | 1 | 0.967 | 0.984 | 17.278 | -16.759 | -16.759 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 89 | GLU | -1 | -0.858 | -0.946 | 20.192 | 13.788 | 13.788 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 90 | ASP | -1 | -0.832 | -0.903 | 23.743 | 11.442 | 11.442 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 91 | SER | 0 | -0.098 | -0.050 | 26.781 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 92 | HIS | 1 | 0.854 | 0.918 | 27.620 | -11.245 | -11.245 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 93 | PRO | 0 | 0.050 | 0.042 | 26.313 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 94 | PHE | 0 | -0.011 | -0.026 | 20.102 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 95 | ASP | -1 | -0.839 | -0.922 | 24.182 | 11.527 | 11.527 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 96 | LEU | 0 | -0.036 | -0.030 | 20.273 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 97 | GLY | 0 | 0.023 | 0.018 | 23.872 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 98 | LEU | 0 | 0.032 | 0.000 | 26.227 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 99 | TYR | 0 | 0.020 | 0.026 | 16.775 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 100 | ASN | 0 | -0.012 | -0.022 | 22.215 | 0.837 | 0.837 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 101 | GLU | -1 | -0.866 | -0.920 | 23.564 | 10.973 | 10.973 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 102 | ALA | 0 | 0.008 | 0.009 | 22.360 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 103 | VAL | 0 | -0.037 | -0.011 | 19.009 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 104 | LYS | 1 | 0.858 | 0.910 | 21.639 | -11.371 | -11.371 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 105 | ILE | 0 | 0.044 | 0.031 | 24.776 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 106 | ILE | 0 | -0.054 | -0.030 | 18.902 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 107 | HIS | 1 | 0.793 | 0.874 | 18.373 | -15.722 | -15.722 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 108 | ASP | -1 | -0.875 | -0.908 | 23.267 | 11.164 | 11.164 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 109 | PHE | 0 | -0.112 | -0.062 | 25.726 | -0.549 | -0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 110 | PRO | 0 | 0.050 | 0.035 | 22.943 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 111 | GLN | 0 | -0.021 | -0.017 | 23.322 | 0.616 | 0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 112 | PHE | 0 | -0.057 | -0.042 | 25.671 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 113 | TYR | 0 | 0.001 | 0.004 | 17.638 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 114 | PRO | 0 | 0.004 | 0.016 | 20.319 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 115 | LEU | 0 | -0.004 | 0.013 | 14.086 | 0.945 | 0.945 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 116 | GLY | 0 | -0.021 | -0.015 | 15.924 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |