![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: Q1M4Y
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 | 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 | 90 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -705680.065897 |
---|---|
FMO2-HF: Nuclear repulsion | 668114.691967 |
FMO2-HF: Total energy | -37565.37393 |
FMO2-MP2: Total energy | -37676.292585 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F019004/ligand_interaction/ligand_F019004.png)
Ligand Interaction
![ligand interaction](./Kdata/F019004/ligand_interaction/ligand_interaction_F019004.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. |
-12.606 | -11.568 | 15.972 | -7.944 | -9.065 | -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 | 0.018 | 0.013 | 3.727 | 1.147 | 2.812 | 0.002 | -0.688 | -0.979 | 0.002 |
4 | A | 4 | TYR | 0 | -0.005 | 0.003 | 6.184 | -0.586 | -0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | THR | 0 | -0.015 | -0.024 | 9.549 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | PHE | 0 | -0.003 | 0.005 | 11.806 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ASP | -1 | -0.775 | -0.880 | 15.883 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.029 | -0.050 | 17.455 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ASP | -1 | -0.964 | -0.964 | 21.593 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLU | -1 | -1.023 | -1.014 | 21.743 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ILE | 0 | -0.060 | -0.013 | 19.026 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLU | -1 | -0.815 | -0.891 | 23.622 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | SER | 0 | -0.125 | -0.067 | 26.106 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLN | 0 | 0.047 | 0.004 | 23.526 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLU | -1 | -0.878 | -0.961 | 23.155 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ASP | -1 | -0.821 | -0.879 | 23.910 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | PHE | 0 | 0.043 | 0.033 | 15.177 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | TYR | 0 | 0.022 | 0.009 | 19.360 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ARG | 1 | 0.849 | 0.934 | 19.809 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ASP | -1 | -0.835 | -0.929 | 18.049 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | PHE | 0 | 0.005 | 0.006 | 12.508 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | SER | 0 | -0.014 | -0.032 | 15.513 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLN | 0 | -0.061 | -0.023 | 17.347 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | -0.027 | -0.012 | 12.155 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | PHE | 0 | -0.054 | -0.025 | 8.408 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLY | 0 | -0.027 | 0.003 | 13.480 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.032 | -0.014 | 14.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ALA | 0 | -0.045 | -0.039 | 18.033 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | LYS | 1 | 0.791 | 0.861 | 21.786 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ASP | -1 | -0.774 | -0.872 | 23.917 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | LYS | 1 | 0.906 | 0.972 | 18.945 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | VAL | 0 | 0.061 | 0.020 | 17.495 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ARG | 1 | 0.827 | 0.916 | 20.989 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.828 | -0.878 | 23.392 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | LEU | 0 | 0.054 | 0.008 | 21.657 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ASP | -1 | -0.883 | -0.924 | 21.122 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | SER | 0 | -0.016 | -0.040 | 21.624 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | LEU | 0 | -0.066 | -0.033 | 15.526 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | TRP | 0 | 0.046 | 0.011 | 16.824 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ASP | -1 | -0.879 | -0.937 | 17.372 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | VAL | 0 | -0.097 | -0.052 | 14.136 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | LEU | 0 | -0.014 | 0.002 | 11.619 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | MET | 0 | 0.014 | 0.019 | 13.149 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ASN | 0 | -0.153 | -0.093 | 15.465 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ASP | -1 | -0.923 | -0.964 | 11.358 | -0.958 | -0.958 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | VAL | 0 | -0.072 | -0.025 | 12.880 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | LEU | 0 | -0.020 | -0.001 | 9.079 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | PRO | 0 | 0.002 | 0.008 | 6.845 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | LEU | 0 | 0.011 | 0.032 | 4.891 | -0.890 | -0.890 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | PRO | 0 | -0.025 | -0.029 | 2.288 | -3.233 | -0.611 | 2.816 | -1.769 | -3.668 | 0.000 |
51 | A | 51 | LEU | 0 | -0.024 | -0.012 | 1.885 | -8.819 | -11.855 | 13.159 | -6.215 | -3.909 | -0.060 |
52 | A | 52 | GLU | -1 | -0.855 | -0.926 | 3.161 | 3.692 | 3.457 | -0.003 | 0.731 | -0.493 | -0.001 |
53 | A | 53 | ILE | 0 | -0.042 | -0.020 | 5.781 | -0.792 | -0.828 | -0.001 | -0.001 | 0.039 | 0.000 |
54 | A | 54 | GLU | -1 | -0.866 | -0.924 | 9.426 | 0.738 | 0.738 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | PHE | 0 | -0.008 | -0.011 | 11.802 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | VAL | 0 | 0.018 | -0.010 | 15.061 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | HIS | 0 | 0.001 | -0.007 | 17.665 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | 0.031 | 0.044 | 19.634 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLY | 0 | 0.022 | 0.009 | 22.183 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLU | -1 | -0.808 | -0.902 | 25.431 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.963 | 0.980 | 27.363 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | THR | 0 | 0.033 | 0.016 | 24.664 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ARG | 1 | 0.966 | 0.988 | 21.800 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | ARG | 1 | 0.820 | 0.885 | 24.014 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ARG | 1 | 0.722 | 0.844 | 26.588 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.033 | 0.005 | 21.946 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | GLY | 0 | 0.040 | 0.018 | 22.080 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ALA | 0 | 0.009 | 0.014 | 22.618 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | LEU | 0 | 0.013 | 0.004 | 18.866 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ILE | 0 | -0.049 | -0.024 | 17.944 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | LEU | 0 | -0.011 | 0.012 | 18.149 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | LEU | 0 | 0.009 | 0.007 | 16.642 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | PHE | 0 | -0.002 | -0.029 | 12.342 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ASP | -1 | -0.896 | -0.934 | 13.791 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLU | -1 | -0.919 | -0.964 | 15.463 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ALA | 0 | -0.007 | -0.005 | 12.973 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | GLU | -1 | -0.879 | -0.936 | 10.027 | 0.882 | 0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | GLU | -1 | -1.041 | -1.029 | 12.079 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLU | -1 | -0.961 | -0.988 | 14.942 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | LEU | 0 | -0.081 | -0.016 | 9.986 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | GLU | -1 | -0.877 | -0.939 | 9.831 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLY | 0 | -0.023 | -0.003 | 8.537 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | HIS | 0 | -0.165 | -0.102 | 5.717 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | LEU | 0 | 0.003 | 0.005 | 5.080 | -0.366 | -0.308 | -0.001 | -0.002 | -0.055 | 0.000 |
85 | A | 85 | ARG | 1 | 0.897 | 0.965 | 5.044 | -1.833 | -1.833 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | PHE | 0 | 0.007 | -0.003 | 7.686 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ASN | 0 | -0.020 | -0.009 | 9.801 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | VAL | 0 | -0.004 | 0.008 | 12.727 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ARG | 1 | 0.804 | 0.871 | 16.127 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | HIS | 0 | -0.043 | 0.005 | 16.786 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |