FMODB ID: R9Q38
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 | 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 | 114 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -905892.982431 |
---|---|
FMO2-HF: Nuclear repulsion | 860377.379222 |
FMO2-HF: Total energy | -45515.603209 |
FMO2-MP2: Total energy | -45645.259723 |
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. |
-45.261 | -42.471 | 32.006 | -18.726 | -16.068 | 0.154 |
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 | -0.016 | -0.016 | 2.476 | -24.404 | -19.323 | 4.692 | -4.319 | -5.454 | 0.043 |
4 | B | 6 | ASP | -1 | -0.900 | -0.941 | 5.165 | 31.821 | 32.005 | -0.001 | -0.013 | -0.170 | 0.000 |
5 | B | 7 | LEU | 0 | -0.036 | -0.010 | 7.256 | -4.401 | -4.401 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 8 | PRO | 0 | -0.005 | 0.011 | 9.265 | 2.405 | 2.405 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 9 | ARG | 1 | 0.864 | 0.919 | 6.376 | -40.071 | -40.071 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 10 | SER | 0 | 0.001 | 0.004 | 10.888 | -1.572 | -1.572 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 11 | ARG | 1 | 0.837 | 0.897 | 12.619 | -23.093 | -23.093 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 12 | ILE | 0 | -0.038 | -0.012 | 14.460 | -1.514 | -1.514 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 13 | ASN | 0 | 0.059 | 0.019 | 17.170 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 14 | ALA | 0 | 0.054 | 0.012 | 19.284 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 15 | GLY | 0 | -0.060 | -0.031 | 20.242 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 16 | MET | 0 | -0.017 | 0.010 | 19.116 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 17 | LEU | 0 | -0.013 | 0.014 | 15.702 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 18 | ALA | 0 | 0.026 | 0.002 | 18.029 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 19 | GLN | 0 | -0.021 | -0.009 | 20.550 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 20 | PHE | 0 | -0.001 | -0.017 | 14.919 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 21 | ILE | 0 | -0.001 | 0.008 | 14.774 | 1.348 | 1.348 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 22 | ASP | -1 | -0.847 | -0.912 | 11.883 | 20.389 | 20.389 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 23 | LYS | 1 | 0.818 | 0.914 | 12.018 | -16.456 | -16.456 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 24 | PRO | 0 | 0.007 | -0.012 | 7.743 | 1.018 | 1.018 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 25 | VAL | 0 | -0.056 | -0.023 | 8.958 | -2.570 | -2.570 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 26 | CYS | 0 | -0.031 | -0.012 | 9.048 | 3.364 | 3.364 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 27 | PHE | 0 | 0.032 | 0.004 | 10.926 | -2.862 | -2.862 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 28 | VAL | 0 | 0.012 | 0.002 | 12.557 | 1.482 | 1.482 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 29 | GLY | 0 | 0.024 | 0.002 | 15.192 | -1.187 | -1.187 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 30 | ARG | 1 | 0.797 | 0.888 | 17.594 | -13.348 | -13.348 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 31 | LEU | 0 | -0.002 | 0.006 | 17.216 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 32 | GLU | -1 | -0.813 | -0.860 | 19.635 | 12.321 | 12.321 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 33 | LYS | 1 | 0.798 | 0.869 | 20.871 | -13.950 | -13.950 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 34 | ILE | 0 | 0.058 | 0.029 | 18.026 | 0.990 | 0.990 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 35 | HIS | 0 | 0.000 | 0.017 | 19.194 | -0.632 | -0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 36 | PRO | 0 | 0.010 | -0.013 | 20.651 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 37 | THR | 0 | -0.022 | -0.025 | 19.476 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 38 | GLY | 0 | 0.057 | 0.035 | 18.100 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 39 | LYS | 1 | 0.823 | 0.911 | 13.041 | -20.129 | -20.129 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 40 | MET | 0 | -0.056 | -0.011 | 14.756 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 41 | PHE | 0 | 0.064 | 0.031 | 11.782 | -1.154 | -1.154 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 42 | ILE | 0 | -0.026 | -0.018 | 16.607 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 43 | LEU | 0 | 0.020 | 0.032 | 14.038 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 44 | SER | 0 | -0.042 | -0.043 | 18.380 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 45 | ASP | -1 | -0.722 | -0.876 | 20.054 | 14.700 | 14.700 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 46 | GLY | 0 | -0.022 | -0.016 | 21.164 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 47 | GLU | -1 | -0.791 | -0.872 | 23.849 | 11.849 | 11.849 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 48 | GLY | 0 | -0.003 | 0.008 | 25.086 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 49 | LYS | 1 | 0.741 | 0.862 | 23.401 | -13.320 | -13.320 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 50 | ASN | 0 | -0.001 | -0.014 | 21.614 | 0.673 | 0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 51 | GLY | 0 | 0.032 | 0.012 | 18.044 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 52 | THR | 0 | -0.040 | -0.022 | 16.977 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 53 | ILE | 0 | 0.006 | 0.010 | 11.254 | 0.801 | 0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 54 | GLU | -1 | -0.762 | -0.833 | 13.142 | 18.324 | 18.324 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 55 | LEU | 0 | 0.005 | 0.000 | 10.101 | 2.792 | 2.792 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 56 | MET | 0 | 0.019 | 0.009 | 6.480 | -2.609 | -2.609 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 57 | GLU | -1 | -0.864 | -0.940 | 9.689 | 20.164 | 20.164 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 58 | PRO | 0 | -0.052 | -0.022 | 11.972 | 0.763 | 0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 59 | LEU | 0 | -0.013 | -0.001 | 12.713 | 1.081 | 1.081 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 60 | ASP | -1 | -0.918 | -0.951 | 14.878 | 18.458 | 18.458 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 61 | GLU | -1 | -0.928 | -0.940 | 14.019 | 21.118 | 21.118 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 62 | GLU | -1 | -0.970 | -0.992 | 17.558 | 13.992 | 13.992 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 63 | ILE | 0 | -0.007 | 0.004 | 14.080 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 64 | SER | 0 | -0.020 | -0.023 | 17.521 | -1.006 | -1.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 65 | GLY | 0 | 0.008 | 0.003 | 18.790 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 66 | ILE | 0 | -0.046 | -0.019 | 16.860 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 67 | VAL | 0 | 0.043 | 0.017 | 12.420 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 68 | GLU | -1 | -0.795 | -0.873 | 10.111 | 26.128 | 26.128 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 69 | VAL | 0 | -0.007 | -0.011 | 8.641 | 2.311 | 2.311 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 70 | VAL | 0 | 0.024 | 0.009 | 4.784 | -3.878 | -3.798 | -0.001 | -0.006 | -0.073 | 0.000 |
69 | B | 71 | GLY | 0 | 0.042 | 0.006 | 5.905 | 4.669 | 4.669 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 72 | ARG | 1 | 0.833 | 0.926 | 6.986 | -27.857 | -27.857 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 73 | VAL | 0 | -0.019 | 0.014 | 9.005 | -0.820 | -0.820 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 74 | THR | 0 | 0.045 | 0.019 | 12.157 | -1.129 | -1.129 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 75 | ALA | 0 | 0.019 | -0.010 | 14.039 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 76 | LYS | 1 | 0.787 | 0.872 | 16.030 | -18.803 | -18.803 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 77 | ALA | 0 | -0.008 | -0.001 | 17.560 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 78 | THR | 0 | -0.023 | -0.037 | 15.988 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 79 | ILE | 0 | -0.006 | -0.001 | 10.122 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 80 | LEU | 0 | -0.012 | 0.006 | 7.393 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 81 | CYS | 0 | -0.046 | -0.019 | 7.027 | 3.049 | 3.049 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 82 | THR | 0 | -0.089 | -0.061 | 1.768 | -28.382 | -31.842 | 19.347 | -9.479 | -6.407 | 0.049 |
81 | B | 83 | SER | 0 | 0.014 | -0.012 | 1.841 | -20.479 | -19.610 | 7.969 | -4.878 | -3.959 | 0.062 |
82 | B | 84 | TYR | 0 | -0.080 | -0.077 | 4.472 | -4.757 | -4.721 | 0.000 | -0.031 | -0.005 | 0.000 |
83 | B | 85 | VAL | 0 | 0.018 | 0.012 | 7.933 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 86 | GLN | 0 | 0.047 | 0.044 | 10.774 | -0.911 | -0.911 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 87 | PHE | 0 | -0.056 | -0.030 | 13.410 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 88 | LYS | 1 | 0.946 | 0.968 | 16.661 | -16.929 | -16.929 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 89 | GLU | -1 | -0.750 | -0.848 | 19.990 | 14.175 | 14.175 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 90 | ASP | -1 | -0.820 | -0.897 | 23.413 | 11.845 | 11.845 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 91 | SER | 0 | -0.091 | -0.057 | 26.503 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 92 | HIS | 1 | 0.862 | 0.917 | 27.229 | -11.554 | -11.554 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 93 | PRO | 0 | 0.040 | 0.037 | 25.817 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 94 | PHE | 0 | 0.009 | -0.016 | 19.267 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 95 | ASP | -1 | -0.832 | -0.922 | 23.581 | 11.962 | 11.962 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 96 | LEU | 0 | -0.031 | -0.024 | 19.496 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 97 | GLY | 0 | 0.034 | 0.029 | 22.890 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 98 | LEU | 0 | 0.020 | -0.007 | 25.528 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 99 | TYR | 0 | 0.015 | 0.024 | 15.913 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 100 | ASN | 0 | -0.032 | -0.025 | 21.570 | 0.919 | 0.919 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 101 | GLU | -1 | -0.811 | -0.898 | 22.887 | 11.648 | 11.648 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 102 | ALA | 0 | -0.007 | 0.004 | 22.101 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 103 | VAL | 0 | -0.027 | -0.017 | 18.425 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 104 | LYS | 1 | 0.771 | 0.886 | 21.119 | -11.803 | -11.803 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 105 | ILE | 0 | 0.089 | 0.046 | 24.412 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 106 | ILE | 0 | -0.063 | -0.037 | 18.645 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 107 | HIS | 1 | 0.750 | 0.854 | 18.168 | -15.882 | -15.882 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 108 | ASP | -1 | -0.859 | -0.912 | 23.332 | 11.448 | 11.448 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 109 | PHE | 0 | -0.083 | -0.044 | 25.850 | -0.581 | -0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 110 | PRO | 0 | 0.044 | 0.032 | 22.760 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 111 | GLN | 0 | -0.020 | -0.014 | 23.479 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 112 | PHE | 0 | -0.055 | -0.039 | 25.779 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 113 | TYR | 0 | -0.020 | -0.006 | 17.421 | 0.633 | 0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 114 | PRO | 0 | 0.030 | 0.024 | 20.316 | 0.458 | 0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 115 | LEU | 0 | -0.007 | 0.012 | 14.168 | 0.916 | 0.916 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 116 | GLY | 0 | -0.027 | -0.022 | 15.960 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |