FMODB ID: LZGR9
Calculation Name: 2SPC-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2SPC
Chain ID: A
UniProt ID: P13395
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 | 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 | 107 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -624533.241466 |
---|---|
FMO2-HF: Nuclear repulsion | 581378.106695 |
FMO2-HF: Total energy | -43155.134771 |
FMO2-MP2: Total energy | -43281.299977 |
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:0:GLN)
Summations of interaction energy for
fragment #1(A:0:GLN)
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. |
-5.481 | -3.54 | 5.027 | -3.115 | -3.854 | -0.006 |
Interaction energy analysis for fragmet #1(A:0:GLN)
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 | 2 | LEU | 0 | 0.024 | -0.014 | 3.808 | -2.176 | -0.893 | 0.003 | -0.525 | -0.762 | 0.002 |
4 | A | 3 | ASP | -1 | -0.812 | -0.909 | 6.037 | 0.591 | 0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 4 | LEU | 0 | 0.003 | 0.003 | 1.742 | 0.819 | -1.198 | 4.738 | -1.269 | -1.452 | -0.001 |
6 | A | 5 | GLN | 0 | -0.033 | -0.033 | 3.180 | -3.774 | -1.099 | 0.286 | -1.321 | -1.640 | -0.007 |
7 | A | 6 | LEU | 0 | -0.024 | -0.010 | 5.711 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | TYR | 0 | 0.083 | 0.036 | 7.916 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | MET | 0 | 0.014 | 0.014 | 6.110 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | ARG | 1 | 0.890 | 0.951 | 8.845 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | ASP | -1 | -0.879 | -0.939 | 11.302 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | CYS | 0 | -0.059 | -0.022 | 11.720 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | GLU | -1 | -0.879 | -0.939 | 11.695 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | LEU | 0 | -0.092 | -0.050 | 14.582 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | ALA | 0 | -0.015 | -0.015 | 16.724 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | GLU | -1 | -0.888 | -0.947 | 15.805 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | SER | 0 | -0.040 | -0.005 | 18.880 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | TRP | 0 | -0.038 | -0.027 | 20.738 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | MET | 0 | -0.010 | -0.015 | 20.080 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | SER | 0 | 0.027 | 0.018 | 22.457 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | ALA | 0 | -0.054 | -0.017 | 24.795 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | ARG | 1 | 0.881 | 0.930 | 26.866 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | GLU | -1 | -0.898 | -0.955 | 26.541 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | ALA | 0 | -0.043 | -0.015 | 29.183 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | PHE | 0 | -0.069 | -0.038 | 31.090 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | LEU | 0 | 0.016 | 0.004 | 31.266 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | ASN | 0 | -0.004 | -0.006 | 33.794 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | ALA | 0 | 0.003 | 0.020 | 35.504 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | ASP | -1 | -0.882 | -0.942 | 37.096 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | ASP | -1 | -0.980 | -0.987 | 38.404 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | ASP | -1 | -0.857 | -0.923 | 39.399 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | ALA | 0 | -0.155 | -0.083 | 42.012 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | ASN | 0 | -0.027 | 0.004 | 40.895 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | ALA | 0 | -0.025 | -0.021 | 42.778 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | GLY | 0 | 0.060 | 0.008 | 44.672 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | GLY | 0 | -0.003 | 0.019 | 48.395 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | ASN | 0 | -0.025 | 0.001 | 50.121 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | VAL | 0 | 0.065 | 0.007 | 49.587 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | GLU | -1 | -0.910 | -0.961 | 49.069 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | ALA | 0 | -0.035 | -0.043 | 46.249 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | LEU | 0 | -0.031 | 0.012 | 45.142 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | ILE | 0 | 0.021 | 0.003 | 44.193 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | LYS | 1 | 0.840 | 0.926 | 41.746 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | LYS | 1 | 0.874 | 0.945 | 39.701 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | HIS | 0 | -0.012 | -0.004 | 39.302 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | GLU | -1 | -0.818 | -0.929 | 38.786 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | ASP | -1 | -0.881 | -0.918 | 36.678 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | PHE | 0 | -0.035 | -0.021 | 34.789 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | ASP | -1 | -0.865 | -0.916 | 33.716 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | LYS | 1 | 0.819 | 0.890 | 33.370 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | ALA | 0 | -0.078 | -0.032 | 30.545 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | ILE | 0 | 0.008 | -0.006 | 29.164 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | ASN | 0 | 0.023 | 0.017 | 28.870 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | GLY | 0 | 0.019 | 0.012 | 27.515 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | HIS | 0 | -0.020 | -0.015 | 24.160 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | GLU | -1 | -0.865 | -0.935 | 23.776 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | GLN | 0 | -0.020 | -0.007 | 24.161 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | LYS | 1 | 0.917 | 0.971 | 17.211 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | ILE | 0 | -0.009 | -0.011 | 19.704 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | ALA | 0 | 0.047 | 0.020 | 19.338 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | ALA | 0 | -0.024 | -0.020 | 19.061 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | LEU | 0 | -0.030 | -0.024 | 13.964 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | GLN | 0 | 0.027 | 0.018 | 14.832 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | THR | 0 | 0.001 | 0.000 | 16.522 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | VAL | 0 | -0.018 | -0.006 | 11.232 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | ALA | 0 | 0.006 | -0.002 | 11.543 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | ASP | -1 | -0.893 | -0.942 | 12.360 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | GLN | 0 | -0.067 | -0.037 | 13.409 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | LEU | 0 | -0.002 | 0.014 | 7.430 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | ILE | 0 | 0.015 | 0.001 | 10.313 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | ALA | 0 | 0.022 | 0.022 | 11.902 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | GLN | 0 | -0.046 | -0.025 | 9.786 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | ASN | 0 | -0.004 | -0.009 | 7.397 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | HIS | 0 | -0.009 | -0.007 | 11.219 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | TYR | 0 | -0.019 | 0.001 | 14.822 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | ALA | 0 | 0.017 | 0.005 | 12.299 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | SER | 0 | 0.008 | -0.008 | 13.034 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | ASN | 0 | 0.011 | 0.007 | 15.239 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | LEU | 0 | -0.027 | 0.002 | 16.952 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | VAL | 0 | -0.011 | -0.011 | 14.434 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | ASP | -1 | -0.828 | -0.894 | 17.693 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | GLU | -1 | -0.851 | -0.938 | 20.220 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | LYS | 1 | 0.924 | 0.973 | 20.800 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | ARG | 1 | 0.842 | 0.894 | 21.044 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | LYS | 1 | 0.928 | 0.965 | 22.933 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | GLN | 0 | -0.005 | 0.002 | 25.860 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | VAL | 0 | -0.035 | -0.017 | 24.240 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | LEU | 0 | -0.021 | -0.023 | 25.915 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | GLU | -1 | -0.812 | -0.892 | 28.554 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | ARG | 1 | 0.918 | 0.965 | 27.820 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | TRP | 0 | -0.023 | -0.016 | 30.612 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | ARG | 1 | 0.923 | 0.938 | 32.397 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | HIS | 0 | 0.020 | 0.017 | 34.692 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | LEU | 0 | -0.003 | 0.014 | 34.142 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | LYS | 1 | 0.906 | 0.945 | 35.670 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | GLU | -1 | -0.902 | -0.948 | 37.528 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | GLY | 0 | 0.014 | 0.024 | 40.216 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | LEU | 0 | -0.077 | -0.047 | 37.333 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | ILE | 0 | 0.011 | -0.016 | 40.111 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | GLU | -1 | -0.823 | -0.897 | 43.178 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | LYS | 1 | 0.888 | 0.934 | 44.986 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | ARG | 1 | 0.915 | 0.958 | 43.421 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | SER | 0 | 0.012 | 0.005 | 46.865 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | ARG | 1 | 0.951 | 0.963 | 48.980 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | LEU | 0 | -0.127 | -0.044 | 48.957 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | GLY | 0 | -0.005 | 0.003 | 52.036 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | ASP | -1 | -0.978 | -0.966 | 53.988 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |