![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 172MZ
Calculation Name: 4HW0-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4HW0
Chain ID: A
UniProt ID: Q97V10
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 97 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -694182.281704 |
---|---|
FMO2-HF: Nuclear repulsion | 654146.130366 |
FMO2-HF: Total energy | -40036.151338 |
FMO2-MP2: Total energy | -40152.306075 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F024248/ligand_interaction/ligand_F024248.png)
Ligand Interaction
![ligand interaction](./Kdata/F024248/ligand_interaction/ligand_interaction_F024248.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:7:LYS)
Summations of interaction energy for
fragment #1(A:7:LYS)
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. |
20.679 | 24.184 | 0.899 | -1.929 | -2.473 | -0.017 |
Interaction energy analysis for fragmet #1(A:7:LYS)
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 | 9 | GLY | 0 | 0.058 | 0.017 | 2.542 | -13.870 | -10.423 | 0.900 | -1.927 | -2.419 | -0.017 |
4 | A | 10 | THR | 0 | 0.012 | -0.009 | 4.980 | 1.695 | 1.753 | -0.001 | -0.002 | -0.054 | 0.000 |
5 | A | 11 | MET | 0 | 0.029 | 0.002 | 7.915 | 1.620 | 1.620 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 12 | GLU | -1 | -0.794 | -0.909 | 6.658 | -30.806 | -30.806 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 13 | ILE | 0 | -0.020 | 0.008 | 4.874 | 1.401 | 1.401 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 14 | MET | 0 | -0.009 | -0.009 | 8.628 | 2.421 | 2.421 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 15 | PHE | 0 | 0.027 | 0.022 | 11.638 | 1.750 | 1.750 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 16 | ASP | -1 | -0.777 | -0.882 | 9.360 | -23.236 | -23.236 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 17 | ILE | 0 | -0.032 | -0.013 | 11.940 | 1.223 | 1.223 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 18 | LEU | 0 | 0.016 | 0.003 | 14.483 | 1.252 | 1.252 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 19 | ARG | 1 | 0.828 | 0.933 | 12.569 | 19.876 | 19.876 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 20 | ASN | 0 | -0.039 | -0.036 | 15.155 | 1.394 | 1.394 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 21 | CYS | 0 | -0.198 | -0.066 | 18.675 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 22 | GLU | -1 | -0.840 | -0.904 | 20.987 | -11.514 | -11.514 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 23 | PRO | 0 | -0.008 | -0.008 | 23.794 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 24 | LYS | 1 | 0.999 | 0.982 | 24.928 | 10.281 | 10.281 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 26 | GLY | 0 | 0.093 | 0.045 | 22.696 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 27 | ILE | 0 | 0.042 | 0.002 | 17.070 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 28 | THR | 0 | 0.032 | 0.024 | 18.498 | -0.888 | -0.888 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 29 | ARG | 1 | 0.926 | 0.956 | 18.733 | 12.481 | 12.481 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 30 | VAL | 0 | 0.025 | 0.025 | 14.955 | -0.579 | -0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 31 | ILE | 0 | -0.034 | -0.017 | 14.403 | -1.047 | -1.047 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 32 | TYR | 0 | -0.017 | -0.019 | 13.732 | -1.289 | -1.289 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 33 | GLY | 0 | 0.009 | 0.019 | 14.645 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 34 | ALA | 0 | -0.015 | -0.016 | 11.508 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 35 | GLY | 0 | 0.041 | 0.036 | 10.002 | -2.167 | -2.167 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 36 | ILE | 0 | -0.059 | -0.021 | 8.353 | -3.440 | -3.440 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 37 | ASN | 0 | 0.069 | 0.033 | 9.170 | 3.453 | 3.453 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 38 | TYR | 0 | 0.103 | 0.027 | 11.846 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 39 | VAL | 0 | 0.031 | 0.024 | 11.820 | 0.672 | 0.672 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 40 | VAL | 0 | -0.023 | -0.024 | 7.551 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 41 | ALA | 0 | 0.043 | 0.015 | 10.280 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 42 | GLN | 0 | -0.012 | -0.007 | 13.043 | 1.554 | 1.554 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 43 | LYS | 1 | 0.967 | 0.989 | 9.023 | 28.974 | 28.974 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 44 | TYR | 0 | 0.009 | -0.004 | 6.361 | 0.588 | 0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 45 | LEU | 0 | -0.011 | -0.008 | 12.858 | 0.937 | 0.937 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 46 | ASP | -1 | -0.868 | -0.920 | 16.302 | -14.544 | -14.544 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 47 | GLN | 0 | -0.004 | -0.007 | 12.699 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 48 | LEU | 0 | 0.015 | 0.003 | 14.696 | 0.766 | 0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 49 | VAL | 0 | 0.009 | 0.004 | 17.762 | 0.773 | 0.773 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 50 | LYS | 1 | 0.857 | 0.938 | 19.434 | 14.807 | 14.807 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 51 | VAL | 0 | -0.037 | -0.015 | 18.147 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 52 | GLY | 0 | 0.039 | 0.031 | 21.035 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 53 | ALA | 0 | -0.036 | -0.001 | 19.391 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 54 | LEU | 0 | -0.005 | -0.011 | 18.328 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 55 | ASN | 0 | 0.043 | 0.029 | 22.312 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 56 | ILE | 0 | -0.026 | -0.017 | 22.773 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 57 | LYS | 1 | 0.920 | 0.967 | 25.413 | 10.322 | 10.322 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 58 | THR | 0 | -0.015 | -0.013 | 27.188 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 59 | GLU | -1 | -0.898 | -0.951 | 29.421 | -9.477 | -9.477 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 60 | ASN | 0 | -0.079 | -0.043 | 30.550 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 61 | ASP | -1 | -0.882 | -0.936 | 31.011 | -10.137 | -10.137 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 62 | ARG | 1 | 0.928 | 0.972 | 26.664 | 10.010 | 10.010 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 63 | LYS | 1 | 0.962 | 0.982 | 22.022 | 13.603 | 13.603 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 64 | ILE | 0 | -0.028 | -0.016 | 24.535 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 65 | TYR | 0 | 0.005 | -0.014 | 20.288 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 66 | GLU | -1 | -0.858 | -0.942 | 23.534 | -10.406 | -10.406 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 67 | ILE | 0 | -0.039 | 0.002 | 20.762 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 68 | THR | 0 | -0.009 | -0.026 | 23.647 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 69 | GLU | -1 | -0.872 | -0.951 | 24.817 | -10.803 | -10.803 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 70 | LYS | 1 | 0.886 | 0.937 | 22.674 | 12.778 | 12.778 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 71 | GLY | 0 | 0.059 | 0.015 | 20.910 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 72 | LYS | 1 | 0.938 | 0.981 | 20.570 | 10.403 | 10.403 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 73 | LEU | 0 | 0.008 | 0.007 | 22.041 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 74 | LEU | 0 | -0.030 | -0.004 | 16.550 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 75 | ARG | 1 | 0.912 | 0.951 | 17.181 | 13.709 | 13.709 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 76 | THR | 0 | 0.012 | 0.008 | 17.772 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 77 | HIS | 0 | 0.034 | 0.003 | 19.224 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 78 | ILE | 0 | -0.073 | -0.033 | 12.558 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 79 | GLU | -1 | -0.900 | -0.946 | 14.743 | -15.654 | -15.654 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 80 | GLU | -1 | -0.809 | -0.905 | 15.741 | -13.841 | -13.841 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 81 | PHE | 0 | -0.047 | -0.024 | 10.690 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 82 | ILE | 0 | -0.019 | -0.018 | 10.515 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 83 | LYS | 1 | 0.929 | 0.971 | 12.666 | 13.087 | 13.087 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 84 | ILE | 0 | -0.027 | -0.012 | 15.104 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 85 | ARG | 1 | 0.876 | 0.940 | 7.414 | 28.144 | 28.144 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 86 | GLU | -1 | -0.898 | -0.952 | 9.525 | -21.971 | -21.971 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 87 | ASN | 0 | -0.017 | -0.019 | 12.934 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 88 | LEU | 0 | -0.031 | -0.007 | 14.354 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 89 | TYR | 0 | -0.025 | -0.010 | 7.429 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 90 | SER | 0 | 0.076 | 0.040 | 13.897 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 91 | ALA | 0 | -0.033 | -0.015 | 16.551 | 0.637 | 0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 92 | LYS | 1 | 0.934 | 0.963 | 14.707 | 17.478 | 17.478 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 93 | GLU | -1 | -0.944 | -0.975 | 13.966 | -16.150 | -16.150 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 94 | LYS | 1 | 0.997 | 0.993 | 18.070 | 11.786 | 11.786 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 95 | VAL | 0 | -0.023 | 0.001 | 21.196 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 96 | SER | 0 | -0.003 | -0.019 | 18.986 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 97 | GLU | -1 | -0.978 | -0.986 | 21.382 | -11.724 | -11.724 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 98 | LEU | 0 | -0.039 | -0.020 | 23.413 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 99 | LEU | 0 | -0.107 | -0.038 | 22.745 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 100 | ARG | 1 | 0.896 | 0.962 | 20.130 | 12.335 | 12.335 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 101 | THR | 0 | 0.043 | 0.001 | 27.108 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 102 | ASP | -1 | -0.953 | -0.968 | 30.114 | -9.138 | -9.138 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 103 | SER | 0 | -0.033 | -0.013 | 32.574 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 104 | GLU | -1 | -0.993 | -0.983 | 32.665 | -8.352 | -8.352 | 0.000 | 0.000 | 0.000 | 0.000 |