![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: KGMK3
Calculation Name: 3BPQ-B-Xray372
Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3BPQ
Chain ID: B
ChEMBL ID:
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UniProt ID: P0CL56
Base Structure: X-ray
Registration Date: 2023-09-23
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 86 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
FMO2-HF: Electronic energy | -635480.349993 |
---|---|
FMO2-HF: Nuclear repulsion | 600524.572226 |
FMO2-HF: Total energy | -34955.777768 |
FMO2-MP2: Total energy | -35060.565102 |
![ligand structure](./Kdata/F036308/ligand_interaction/ligand_F036308.png)
![ligand interaction](./Kdata/F036308/ligand_interaction/ligand_interaction_F036308.png)
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(B:3:VAL)
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. |
-8.83 | -5.837 | 17.95 | -6.881 | -14.062 | -0.009 |
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 | B | 5 | PHE | 0 | 0.012 | 0.003 | 2.804 | -2.341 | 1.265 | 0.508 | -1.619 | -2.496 | 0.002 |
4 | B | 6 | ALA | 0 | -0.006 | 0.008 | 5.609 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 7 | LYS | 1 | 1.013 | 0.985 | 9.180 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 8 | THR | 0 | -0.014 | -0.017 | 11.900 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 9 | PHE | 0 | 0.093 | 0.062 | 8.003 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 10 | VAL | 0 | 0.037 | 0.017 | 10.401 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 11 | LYS | 1 | 0.896 | 0.940 | 12.051 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 12 | ASP | -1 | -0.734 | -0.858 | 12.864 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 13 | LEU | 0 | -0.007 | -0.008 | 10.072 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 14 | LYS | 1 | 0.880 | 0.938 | 13.808 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 15 | HIS | 0 | 0.045 | 0.037 | 17.108 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 16 | VAL | 0 | -0.061 | -0.010 | 14.292 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 17 | PRO | 0 | 0.022 | 0.021 | 17.183 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 18 | GLY | 0 | 0.072 | 0.012 | 17.200 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 19 | HIS | 0 | 0.043 | 0.013 | 16.684 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 20 | ILE | 0 | -0.014 | -0.006 | 14.203 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 21 | ARG | 1 | 0.963 | 0.976 | 12.706 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 22 | LYS | 1 | 0.963 | 0.987 | 11.775 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 23 | ARG | 1 | 0.968 | 0.982 | 12.412 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 24 | ILE | 0 | 0.011 | 0.002 | 8.066 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 25 | LYS | 1 | 0.984 | 1.003 | 7.850 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 26 | LEU | 0 | 0.018 | 0.010 | 7.781 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 27 | ILE | 0 | -0.068 | -0.022 | 5.795 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 28 | ILE | 0 | -0.022 | -0.016 | 2.337 | -0.642 | -0.040 | 0.618 | -0.213 | -1.006 | 0.000 |
27 | B | 29 | GLU | -1 | -0.914 | -0.982 | 4.246 | -1.344 | -1.163 | 0.000 | -0.024 | -0.156 | 0.000 |
28 | B | 30 | GLU | -1 | -0.892 | -0.937 | 6.679 | -0.549 | -0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 31 | CYS | 0 | -0.054 | -0.023 | 2.735 | 1.071 | -2.088 | 6.155 | -0.953 | -2.043 | 0.001 |
30 | B | 32 | GLN | 0 | -0.043 | 0.002 | 3.068 | -2.136 | -1.272 | 0.053 | -0.183 | -0.734 | -0.001 |
31 | B | 33 | ASN | 0 | -0.062 | -0.037 | 3.920 | 0.259 | 0.387 | 0.002 | -0.009 | -0.120 | 0.000 |
32 | B | 34 | SER | 0 | 0.035 | 0.024 | 7.458 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 35 | ASN | 0 | -0.022 | -0.008 | 3.699 | -0.317 | 0.208 | 0.003 | -0.126 | -0.402 | -0.001 |
34 | B | 36 | SER | 0 | -0.010 | 0.000 | 5.484 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 37 | LEU | 0 | -0.031 | -0.048 | 4.683 | -0.153 | -0.072 | -0.001 | -0.006 | -0.074 | 0.000 |
36 | B | 38 | ASN | 0 | -0.004 | -0.006 | 8.247 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 39 | ASP | -1 | -0.846 | -0.934 | 11.841 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 40 | LEU | 0 | -0.049 | 0.002 | 8.940 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 41 | LYS | 1 | 0.972 | 1.006 | 12.213 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 42 | LEU | 0 | -0.073 | -0.053 | 8.606 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 43 | ASP | -1 | -0.782 | -0.878 | 13.361 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 44 | ILE | 0 | 0.002 | -0.003 | 9.656 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 45 | LYS | 1 | 0.930 | 0.963 | 13.664 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 46 | LYS | 1 | 1.032 | 1.022 | 14.107 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 47 | ILE | 0 | -0.083 | -0.043 | 14.227 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 48 | LYS | 1 | 0.967 | 0.978 | 16.992 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 49 | GLY | 0 | 0.048 | 0.016 | 20.355 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 50 | TYR | 0 | 0.008 | 0.018 | 16.795 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 51 | HIS | 0 | 0.024 | 0.011 | 16.103 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 52 | ASN | 0 | -0.020 | -0.003 | 11.606 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 53 | TYR | 0 | 0.040 | 0.025 | 11.117 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 54 | TYR | 0 | 0.024 | 0.003 | 9.705 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 55 | ARG | 1 | 0.856 | 0.935 | 11.111 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 56 | ILE | 0 | 0.026 | 0.016 | 7.869 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 57 | ARG | 1 | 0.868 | 0.940 | 12.186 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 58 | VAL | 0 | 0.013 | -0.001 | 11.761 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 59 | GLY | 0 | -0.004 | -0.006 | 15.039 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 60 | ASN | 0 | -0.001 | -0.011 | 18.779 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 61 | TYR | 0 | 0.006 | 0.006 | 15.174 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 62 | SER | 0 | -0.023 | -0.005 | 14.483 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 63 | ILE | 0 | -0.009 | 0.000 | 7.808 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 64 | GLY | 0 | -0.018 | -0.010 | 10.858 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 65 | ILE | 0 | 0.005 | -0.012 | 5.220 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 66 | GLU | -1 | -0.832 | -0.894 | 7.290 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 67 | VAL | 0 | -0.005 | -0.001 | 6.749 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 68 | ASN | 0 | -0.020 | -0.008 | 7.623 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 69 | GLY | 0 | 0.033 | 0.010 | 8.829 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 70 | ASP | -1 | -0.845 | -0.924 | 8.592 | 0.709 | 0.709 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 71 | THR | 0 | -0.040 | -0.005 | 3.960 | 0.308 | 0.489 | 0.000 | -0.021 | -0.160 | 0.000 |
70 | B | 72 | ILE | 0 | 0.021 | 0.016 | 2.345 | -1.872 | -1.208 | 1.883 | -0.593 | -1.955 | 0.002 |
71 | B | 73 | ILE | 0 | -0.014 | -0.012 | 2.464 | -2.699 | -0.847 | 2.259 | -1.989 | -2.123 | -0.022 |
72 | B | 74 | PHE | 0 | 0.026 | 0.001 | 2.030 | 0.262 | -2.270 | 6.470 | -1.145 | -2.793 | 0.010 |
73 | B | 75 | ARG | 1 | 0.841 | 0.888 | 5.816 | -0.497 | -0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 76 | ARG | 1 | 0.779 | 0.863 | 9.401 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 77 | VAL | 0 | -0.013 | 0.007 | 11.066 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 78 | LEU | 0 | 0.011 | 0.011 | 12.924 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 79 | HIS | 0 | 0.048 | 0.017 | 16.679 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 80 | ARG | 1 | 1.016 | 0.985 | 19.521 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 81 | LYS | 1 | 0.960 | 0.977 | 21.430 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 82 | SER | 0 | 0.019 | 0.001 | 20.649 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 83 | ILE | 0 | -0.038 | -0.022 | 17.870 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 84 | TYR | 0 | -0.036 | -0.019 | 21.114 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 85 | ASP | -1 | -0.869 | -0.915 | 24.345 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 86 | TYR | 0 | -0.071 | -0.037 | 19.880 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 87 | PHE | 0 | -0.054 | -0.012 | 23.018 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 88 | PRO | 0 | 0.038 | 0.031 | 25.001 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |