FMODB ID: 4N42N
Calculation Name: 2HQL-A-Xray311
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2HQL
Chain ID: A
UniProt ID: P75224
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 105 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -817902.97915 |
---|---|
FMO2-HF: Nuclear repulsion | 774562.822963 |
FMO2-HF: Total energy | -43340.156187 |
FMO2-MP2: Total energy | -43467.889762 |
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:ACE )
Summations of interaction energy for
fragment #1(A:0:ACE )
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. |
0.919 | 1.65 | -0.006 | -0.337 | -0.388 | 0 |
Interaction energy analysis for fragmet #1(A:0:ACE )
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 | -0.027 | 0.009 | 3.819 | 1.272 | 2.003 | -0.006 | -0.337 | -0.388 | 0.000 |
4 | A | 3 | ASN | 0 | -0.031 | -0.029 | 5.789 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 4 | ARG | 1 | 0.932 | 0.969 | 7.491 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | VAL | 0 | -0.002 | 0.014 | 10.369 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | PHE | 0 | 0.041 | 0.009 | 13.673 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | LEU | 0 | -0.040 | -0.007 | 17.028 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | GLU | -1 | -0.899 | -0.962 | 19.799 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | GLY | 0 | -0.002 | -0.010 | 23.202 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | GLU | -1 | -0.931 | -0.979 | 25.776 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | ILE | 0 | -0.040 | -0.040 | 26.120 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | GLU | -1 | -0.885 | -0.955 | 27.621 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | SER | 0 | -0.058 | -0.026 | 28.019 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | SER | 0 | 0.002 | -0.015 | 25.785 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | CYS | 0 | -0.047 | -0.022 | 25.511 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | TRP | 0 | -0.008 | -0.009 | 23.160 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | SER | 0 | 0.021 | 0.018 | 22.080 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | VAL | 0 | 0.075 | 0.018 | 24.483 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | LYS | 1 | 0.915 | 0.959 | 24.606 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | LYS | 1 | 0.947 | 0.975 | 24.731 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | THR | 0 | -0.009 | 0.002 | 18.895 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | GLY | 0 | 0.024 | 0.014 | 19.471 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | PHE | 0 | -0.023 | 0.004 | 20.331 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | LEU | 0 | 0.017 | -0.010 | 19.965 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | VAL | 0 | 0.025 | 0.019 | 21.568 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | THR | 0 | -0.015 | 0.001 | 22.207 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | ILE | 0 | -0.044 | 0.028 | 22.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | LYS | 1 | 0.980 | 1.008 | 24.912 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | GLN | 0 | -0.035 | -0.032 | 22.950 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | MET | 0 | -0.036 | -0.014 | 26.991 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | ARG | 1 | 0.906 | 0.948 | 26.569 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | PHE | 0 | 0.040 | 0.014 | 30.251 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | PHE | 0 | -0.012 | -0.010 | 32.044 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | GLY | 0 | 0.012 | 0.014 | 34.531 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | GLU | -1 | -0.907 | -0.958 | 37.329 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | ARG | 1 | 0.885 | 0.948 | 37.430 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | LEU | 0 | 0.015 | 0.012 | 33.979 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | PHE | 0 | -0.044 | -0.022 | 30.966 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | THR | 0 | -0.062 | -0.055 | 30.099 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | ASP | -1 | -0.757 | -0.851 | 24.939 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | TYR | 0 | -0.007 | -0.017 | 25.474 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | TYR | 0 | 0.002 | 0.002 | 20.113 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | VAL | 0 | 0.012 | 0.013 | 19.795 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | ILE | 0 | 0.009 | 0.007 | 17.555 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | TYR | 0 | 0.009 | 0.001 | 12.217 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | ALA | 0 | 0.065 | 0.041 | 16.305 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | ASN | 0 | -0.003 | -0.033 | 15.251 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | GLY | 0 | 0.017 | 0.005 | 17.585 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | GLN | 0 | 0.034 | 0.002 | 19.636 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | LEU | 0 | 0.091 | 0.046 | 16.147 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | ALA | 0 | -0.020 | 0.007 | 19.986 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | TYR | 0 | -0.008 | -0.023 | 21.278 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | GLU | -1 | -0.958 | -0.964 | 21.295 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | LEU | 0 | 0.013 | 0.022 | 20.054 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | GLU | -1 | -0.849 | -0.928 | 23.476 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | LYS | 1 | 0.906 | 0.947 | 26.574 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | HIS | 0 | -0.022 | -0.024 | 25.446 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | THR | 0 | 0.019 | 0.016 | 25.948 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | LYS | 1 | 0.875 | 0.952 | 28.405 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | LYS | 1 | 0.899 | 0.960 | 30.887 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | TYR | 0 | -0.058 | -0.028 | 28.492 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | LYS | 1 | 1.000 | 1.007 | 30.554 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | THR | 0 | 0.036 | 0.045 | 28.097 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | ILE | 0 | 0.004 | -0.014 | 22.361 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | SER | 0 | 0.069 | 0.037 | 22.272 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | ILE | 0 | -0.049 | -0.041 | 16.272 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | GLU | -1 | -0.896 | -0.952 | 11.980 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | GLY | 0 | 0.019 | -0.009 | 12.406 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | ILE | 0 | -0.007 | 0.011 | 6.544 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | LEU | 0 | 0.021 | 0.011 | 9.748 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | ARG | 1 | 0.832 | 0.910 | 5.262 | -0.618 | -0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | THR | 0 | 0.018 | -0.008 | 11.304 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | TYR | 0 | -0.017 | -0.001 | 13.759 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | LEU | 0 | 0.011 | 0.003 | 16.505 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | GLU | -1 | -0.934 | -0.948 | 19.451 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | ARG | 1 | 0.912 | 0.918 | 22.911 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | LYS | 1 | 0.950 | 0.995 | 24.664 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | SER | 0 | 0.003 | -0.003 | 25.373 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | GLU | -1 | -0.855 | -0.940 | 23.246 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | ILE | 0 | -0.046 | -0.004 | 21.708 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | TRP | 0 | 0.023 | 0.004 | 15.009 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | LYS | 1 | 0.915 | 0.972 | 18.662 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | THR | 0 | 0.056 | 0.017 | 15.085 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | THR | 0 | -0.065 | -0.019 | 14.852 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | ILE | 0 | 0.008 | -0.001 | 13.384 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | GLU | -1 | -0.855 | -0.911 | 9.421 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | ILE | 0 | -0.035 | -0.026 | 12.256 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | VAL | 0 | -0.018 | 0.006 | 10.221 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | LYS | 1 | 0.900 | 0.941 | 13.383 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | ILE | 0 | 0.049 | 0.035 | 16.694 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | PHE | 0 | -0.020 | -0.022 | 17.848 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | ASN | 0 | 0.016 | 0.003 | 22.648 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | PRO | 0 | 0.042 | 0.029 | 26.406 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | LYS | 1 | 0.900 | 0.945 | 28.233 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | ASN | 0 | -0.068 | -0.047 | 26.176 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | GLU | -1 | -0.899 | -0.928 | 26.765 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | ILE | 0 | -0.075 | -0.031 | 20.503 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | VAL | 0 | 0.056 | 0.008 | 21.790 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | ILE | 0 | -0.067 | -0.030 | 16.982 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | ASP | -1 | -0.843 | -0.907 | 18.317 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | TYR | 0 | -0.127 | -0.066 | 15.641 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | LYS | 1 | 0.902 | 0.938 | 16.076 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | GLU | -1 | -0.931 | -0.976 | 16.500 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | ILE | -1 | -0.935 | -0.941 | 14.775 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |