![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: K38Z3
Calculation Name: 2CX6-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2CX6
Chain ID: A
UniProt ID: P64618
Base Structure: X-ray
Registration Date: 2023-03-13
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 | 90 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -707131.208815 |
---|---|
FMO2-HF: Nuclear repulsion | 669565.410644 |
FMO2-HF: Total energy | -37565.798171 |
FMO2-MP2: Total energy | -37676.695304 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F019003/ligand_interaction/ligand_F019003.png)
Ligand Interaction
![ligand interaction](./Kdata/F019003/ligand_interaction/ligand_interaction_F019003.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:1:MET)
Summations of interaction energy for
fragment #1(A:1: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. |
-13.236 | -11.952 | 15.904 | -8.115 | -9.071 | -0.059 |
Interaction energy analysis for fragmet #1(A:1: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 | 3 | ILE | 0 | 0.010 | 0.009 | 3.863 | 0.722 | 2.397 | -0.004 | -0.672 | -0.998 | 0.002 |
4 | A | 4 | TYR | 0 | -0.005 | 0.003 | 6.169 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | THR | 0 | -0.030 | -0.033 | 9.559 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | PHE | 0 | -0.007 | 0.003 | 11.660 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ASP | -1 | -0.787 | -0.898 | 15.865 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.003 | -0.025 | 17.594 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ASP | -1 | -0.969 | -0.971 | 21.905 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLU | -1 | -1.020 | -1.003 | 22.296 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ILE | 0 | -0.063 | -0.027 | 19.213 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLU | -1 | -0.800 | -0.880 | 23.665 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | SER | 0 | -0.125 | -0.077 | 25.936 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLN | 0 | 0.049 | 0.007 | 23.448 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLU | -1 | -0.854 | -0.939 | 22.971 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ASP | -1 | -0.832 | -0.878 | 23.750 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | PHE | 0 | 0.056 | 0.039 | 15.058 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | TYR | 0 | -0.001 | -0.005 | 19.191 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ARG | 1 | 0.835 | 0.921 | 20.113 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ASP | -1 | -0.828 | -0.932 | 18.027 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | PHE | 0 | 0.034 | 0.015 | 12.487 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | SER | 0 | -0.008 | -0.022 | 15.486 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLN | 0 | -0.109 | -0.063 | 17.679 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | -0.027 | -0.009 | 12.255 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | PHE | 0 | -0.015 | -0.005 | 8.537 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLY | 0 | -0.040 | -0.005 | 13.627 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.025 | 0.000 | 14.753 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ALA | 0 | -0.018 | -0.021 | 18.235 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | LYS | 1 | 0.789 | 0.859 | 21.976 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ASP | -1 | -0.779 | -0.866 | 24.449 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | LYS | 1 | 0.847 | 0.928 | 19.282 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | VAL | 0 | 0.071 | 0.032 | 17.601 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ARG | 1 | 0.753 | 0.872 | 21.078 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.809 | -0.859 | 23.191 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | LEU | 0 | 0.050 | 0.025 | 21.690 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ASP | -1 | -0.878 | -0.929 | 21.006 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | SER | 0 | -0.051 | -0.070 | 21.464 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | LEU | 0 | -0.027 | -0.011 | 15.608 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | TRP | 0 | 0.032 | 0.006 | 16.734 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ASP | -1 | -0.887 | -0.945 | 17.222 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | VAL | 0 | -0.034 | -0.030 | 14.098 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | LEU | 0 | -0.028 | -0.010 | 11.786 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | MET | 0 | -0.010 | 0.018 | 13.050 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ASN | 0 | -0.121 | -0.067 | 15.596 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ASP | -1 | -0.912 | -0.963 | 11.370 | -0.999 | -0.999 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | VAL | 0 | -0.077 | -0.025 | 12.501 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | LEU | 0 | -0.001 | 0.009 | 9.228 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | PRO | 0 | -0.011 | -0.005 | 6.976 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | LEU | 0 | 0.013 | 0.037 | 4.840 | -1.095 | -1.095 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | PRO | 0 | -0.017 | -0.025 | 2.268 | -3.091 | -0.676 | 3.173 | -1.790 | -3.797 | 0.001 |
51 | A | 51 | LEU | 0 | -0.031 | -0.004 | 1.886 | -8.721 | -11.681 | 12.738 | -5.995 | -3.784 | -0.061 |
52 | A | 52 | GLU | -1 | -0.870 | -0.931 | 3.283 | 3.693 | 3.793 | -0.002 | 0.344 | -0.441 | -0.001 |
53 | A | 53 | ILE | 0 | -0.025 | -0.006 | 6.030 | -0.800 | -0.800 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | GLU | -1 | -0.853 | -0.907 | 9.773 | 0.616 | 0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | PHE | 0 | -0.018 | -0.014 | 12.130 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | VAL | 0 | 0.017 | -0.015 | 15.322 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | HIS | 0 | -0.004 | -0.017 | 18.007 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | 0.026 | 0.049 | 19.591 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLY | 0 | 0.025 | 0.012 | 22.111 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLU | -1 | -0.782 | -0.876 | 25.409 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.938 | 0.967 | 27.442 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | THR | 0 | 0.024 | 0.018 | 24.564 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ARG | 1 | 0.932 | 0.956 | 22.110 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | ARG | 1 | 0.812 | 0.877 | 24.249 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ARG | 1 | 0.723 | 0.847 | 26.706 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.060 | 0.019 | 21.954 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | GLY | 0 | 0.022 | 0.017 | 22.137 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ALA | 0 | -0.010 | -0.003 | 22.571 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | LEU | 0 | 0.010 | 0.006 | 18.935 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ILE | 0 | -0.064 | -0.032 | 18.059 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | LEU | 0 | 0.015 | 0.025 | 17.796 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | LEU | 0 | 0.007 | 0.016 | 16.641 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | PHE | 0 | 0.005 | -0.019 | 12.377 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ASP | -1 | -0.905 | -0.957 | 13.786 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLU | -1 | -0.909 | -0.971 | 15.324 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ALA | 0 | -0.018 | -0.007 | 12.841 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | GLU | -1 | -0.882 | -0.942 | 9.776 | 1.018 | 1.018 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | GLU | -1 | -1.013 | -1.010 | 11.838 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLU | -1 | -0.940 | -0.981 | 14.708 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | LEU | 0 | -0.049 | -0.006 | 10.085 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | GLU | -1 | -0.974 | -0.983 | 10.087 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLY | 0 | -0.022 | -0.006 | 8.646 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | HIS | 0 | -0.111 | -0.060 | 5.715 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | LEU | 0 | 0.007 | 0.005 | 4.975 | -0.489 | -0.435 | -0.001 | -0.002 | -0.051 | 0.000 |
85 | A | 85 | ARG | 1 | 0.898 | 0.954 | 5.124 | -1.845 | -1.845 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | PHE | 0 | 0.016 | 0.001 | 7.814 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ASN | 0 | -0.018 | -0.014 | 10.074 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | VAL | 0 | 0.024 | 0.017 | 12.871 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ARG | 1 | 0.782 | 0.882 | 16.412 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | HIS | 0 | -0.029 | 0.002 | 16.947 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |