![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 4N4MN
Calculation Name: 2ZUG-A-Xray311
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2ZUG
Chain ID: A
UniProt ID: Q91LD0
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 | 82 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -518365.081586 |
---|---|
FMO2-HF: Nuclear repulsion | 486201.523366 |
FMO2-HF: Total energy | -32163.55822 |
FMO2-MP2: Total energy | -32255.494002 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F015581/ligand_interaction/ligand_F015581.png)
Ligand Interaction
![ligand interaction](./Kdata/F015581/ligand_interaction/ligand_interaction_F015581.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:ACE )
Summations of interaction energy for
fragment #1(A:1: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. |
3.862 | 4.018 | 6.143 | -3.658 | -2.64 | -0.022 |
Interaction energy analysis for fragmet #1(A:1: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 | 3 | THR | 0 | -0.006 | 0.002 | 3.828 | 0.864 | 1.574 | -0.006 | -0.369 | -0.335 | 0.000 |
4 | A | 4 | PHE | 0 | -0.020 | -0.003 | 7.001 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | GLN | 0 | -0.006 | -0.021 | 8.785 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | THR | 0 | -0.046 | -0.008 | 12.548 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ASP | -1 | -0.856 | -0.931 | 15.781 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ALA | 0 | -0.066 | -0.028 | 18.750 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ASP | -1 | -0.816 | -0.892 | 18.733 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | PHE | 0 | -0.080 | -0.056 | 15.450 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LEU | 0 | -0.019 | -0.020 | 17.993 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LEU | 0 | -0.023 | 0.001 | 14.445 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | -0.006 | -0.026 | 16.179 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLY | 0 | 0.061 | 0.021 | 16.232 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ASP | -1 | -0.981 | -1.004 | 17.797 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ASP | -1 | -0.889 | -0.913 | 18.501 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | THR | 0 | 0.032 | -0.017 | 18.559 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | SER | 0 | -0.108 | -0.068 | 20.597 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ARG | 1 | 0.908 | 0.940 | 18.737 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | TYR | 0 | -0.031 | 0.003 | 16.651 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | GLU | -1 | -0.950 | -0.976 | 19.081 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | GLU | -1 | -0.941 | -0.972 | 20.937 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | VAL | 0 | 0.033 | 0.021 | 14.823 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | MET | 0 | 0.007 | 0.005 | 15.613 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LYS | 1 | 0.933 | 0.974 | 18.516 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | -0.110 | -0.055 | 17.580 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | PHE | 0 | 0.019 | 0.019 | 12.983 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASP | -1 | -0.927 | -0.962 | 18.396 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | THR | 0 | 0.079 | 0.028 | 17.633 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | VAL | 0 | -0.027 | -0.002 | 18.218 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLU | -1 | -0.994 | -0.994 | 20.824 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ALA | 0 | -0.046 | -0.030 | 23.847 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | VAL | 0 | 0.032 | 0.018 | 20.558 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ARG | 1 | 0.902 | 0.944 | 23.612 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | LYS | 1 | 1.009 | 1.022 | 24.687 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | SER | 0 | -0.021 | -0.015 | 25.373 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ASP | -1 | -0.937 | -0.966 | 27.110 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | LEU | 0 | -0.102 | -0.059 | 28.662 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ASP | -1 | -0.838 | -0.933 | 25.113 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ASP | -1 | -0.843 | -0.917 | 25.510 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ARG | 1 | 0.786 | 0.917 | 21.257 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | VAL | 0 | -0.007 | 0.006 | 20.633 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | TYR | 0 | 0.017 | 0.000 | 20.187 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | MET | 0 | -0.027 | -0.017 | 20.438 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | VAL | 0 | 0.004 | 0.005 | 17.614 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | CYS | 0 | -0.036 | -0.026 | 20.676 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | LEU | 0 | 0.020 | -0.005 | 18.197 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LYS | 1 | 0.890 | 0.957 | 22.114 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | GLN | 0 | 0.024 | -0.008 | 23.900 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | GLY | 0 | -0.082 | -0.028 | 25.252 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | SER | 0 | -0.057 | -0.027 | 21.054 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | THR | 0 | 0.023 | 0.018 | 16.367 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | PHE | 0 | -0.016 | 0.006 | 12.054 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | VAL | 0 | 0.018 | -0.011 | 12.494 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | LEU | 0 | -0.018 | 0.001 | 8.199 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASN | 0 | 0.004 | -0.021 | 7.966 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | GLY | 0 | 0.018 | 0.010 | 5.568 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | GLY | 0 | 0.038 | 0.019 | 4.032 | -0.162 | 0.049 | 0.001 | -0.056 | -0.156 | 0.000 |
59 | A | 59 | ILE | 0 | 0.026 | -0.007 | 4.926 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLU | -1 | -0.894 | -0.951 | 2.429 | 4.029 | 3.264 | 6.148 | -3.233 | -2.149 | -0.022 |
61 | A | 61 | GLU | -1 | -0.878 | -0.922 | 5.419 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LEU | 0 | 0.049 | 0.021 | 7.309 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ARG | 1 | 0.867 | 1.016 | 7.191 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | LEU | 0 | -0.048 | -0.023 | 9.424 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LEU | 0 | -0.029 | -0.017 | 11.092 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | THR | 0 | -0.115 | -0.106 | 12.801 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | GLY | 0 | -0.036 | -0.011 | 14.080 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ASP | -1 | -0.706 | -0.850 | 14.219 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | SER | 0 | -0.059 | -0.053 | 11.900 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | THR | 0 | -0.061 | -0.031 | 12.178 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | LEU | 0 | -0.009 | 0.016 | 11.030 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | GLU | -1 | -0.962 | -0.987 | 11.881 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ILE | 0 | -0.021 | -0.002 | 10.344 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | -0.005 | -0.004 | 13.339 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | PRO | 0 | 0.025 | 0.011 | 16.117 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | MET | 0 | 0.028 | 0.022 | 18.734 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ILE | 0 | -0.007 | 0.000 | 22.248 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | VAL | 0 | 0.029 | 0.018 | 24.815 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | PRO | 0 | -0.017 | -0.019 | 28.400 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | THR | 0 | -0.030 | -0.030 | 31.008 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | THR | 0 | -0.033 | -0.009 | 26.901 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | NME | 0 | 0.008 | 0.023 | 27.182 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |