![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 8J19Y
Calculation Name: 3KU7-A-Xray313
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: 3KU7
Chain ID: A
ChEMBL ID:
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UniProt ID: O25099
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.
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 66 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
FMO2-HF: Electronic energy | -354573.313044 |
---|---|
FMO2-HF: Nuclear repulsion | 328679.215375 |
FMO2-HF: Total energy | -25894.097669 |
FMO2-MP2: Total energy | -25969.72359 |
![ligand structure](./Kdata/F015695/ligand_interaction/ligand_F015695.png)
![ligand interaction](./Kdata/F015695/ligand_interaction/ligand_interaction_F015695.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(A:12: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. |
1.743 | 2.627 | -0.006 | -0.42 | -0.458 | 0 |
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 | 14 | ALA | 0 | -0.017 | -0.003 | 3.842 | 1.088 | 1.894 | -0.006 | -0.408 | -0.392 | 0.000 |
4 | A | 15 | THR | 0 | -0.017 | -0.034 | 5.968 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 16 | ALA | 0 | 0.018 | 0.033 | 4.091 | 0.140 | 0.218 | 0.000 | -0.012 | -0.066 | 0.000 |
6 | A | 17 | THR | 0 | -0.030 | -0.012 | 5.426 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 18 | ASP | -1 | -0.871 | -0.923 | 7.700 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 19 | ARG | 1 | 0.905 | 0.952 | 5.392 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 20 | LEU | 0 | 0.006 | 0.011 | 12.069 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 21 | LYS | 1 | 0.871 | 0.938 | 14.940 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 22 | LEU | 0 | 0.000 | 0.006 | 17.081 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 23 | ILE | 0 | 0.017 | 0.008 | 20.058 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 24 | LEU | 0 | -0.018 | -0.009 | 22.743 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 25 | ALA | 0 | -0.014 | 0.007 | 26.246 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 26 | LYS | 1 | 0.839 | 0.927 | 28.227 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 27 | GLU | -1 | -0.892 | -0.936 | 31.687 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 28 | ARG | 1 | 0.973 | 0.988 | 32.064 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 29 | THR | 0 | -0.031 | -0.021 | 33.706 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 30 | LEU | 0 | 0.004 | -0.004 | 36.002 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 31 | ASN | 0 | 0.005 | 0.007 | 36.989 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 32 | LEU | 0 | -0.015 | -0.011 | 34.592 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 33 | PRO | 0 | 0.055 | 0.016 | 36.041 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 34 | TYR | 0 | 0.047 | 0.026 | 34.565 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 35 | MET | 0 | 0.044 | 0.035 | 29.364 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 36 | GLU | -1 | -0.853 | -0.933 | 29.067 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 37 | GLU | -1 | -0.924 | -0.971 | 30.305 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 38 | MET | 0 | 0.018 | 0.006 | 31.235 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 39 | ARG | 1 | 0.852 | 0.949 | 25.053 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 40 | LYS | 1 | 0.926 | 0.949 | 26.921 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 41 | GLU | -1 | -0.867 | -0.929 | 27.729 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 42 | ILE | 0 | -0.020 | -0.003 | 25.138 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 43 | ILE | 0 | -0.024 | -0.020 | 22.085 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 44 | ALA | 0 | 0.011 | 0.011 | 24.312 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 45 | VAL | 0 | -0.016 | -0.015 | 26.489 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 46 | ILE | 0 | 0.036 | 0.019 | 20.624 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 47 | GLN | 0 | -0.017 | -0.014 | 21.347 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 48 | LYS | 1 | 0.895 | 0.989 | 23.043 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 49 | TYR | 0 | -0.050 | -0.052 | 24.737 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 50 | THR | 0 | -0.025 | -0.025 | 19.237 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 51 | LYS | 1 | 0.868 | 0.938 | 19.781 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 52 | SER | 0 | -0.006 | -0.005 | 16.140 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 53 | SER | 0 | -0.019 | -0.019 | 17.232 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 54 | ASP | -1 | -0.936 | -0.935 | 12.241 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 55 | ILE | 0 | 0.004 | -0.022 | 15.456 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 56 | HIS | 0 | -0.005 | 0.000 | 13.719 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 57 | PHE | 0 | 0.009 | 0.000 | 16.874 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 58 | LYS | 1 | 0.935 | 0.990 | 14.939 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 59 | THR | 0 | 0.010 | -0.016 | 21.011 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 60 | LEU | 0 | 0.005 | 0.014 | 23.852 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 61 | ASP | -1 | -0.810 | -0.899 | 20.584 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 62 | SER | 0 | -0.085 | -0.039 | 21.624 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 63 | ASN | 0 | -0.051 | -0.033 | 23.452 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 64 | GLN | 0 | 0.008 | 0.001 | 25.862 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 65 | SER | 0 | -0.016 | -0.013 | 29.577 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 66 | VAL | 0 | -0.008 | 0.001 | 28.831 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 67 | GLU | -1 | -0.942 | -0.983 | 27.950 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 68 | THR | 0 | 0.006 | -0.029 | 22.543 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 69 | ILE | 0 | -0.006 | 0.013 | 23.635 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 70 | GLU | -1 | -0.907 | -0.950 | 18.016 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 71 | VAL | 0 | 0.023 | -0.011 | 18.835 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 72 | GLU | -1 | -0.910 | -0.963 | 13.291 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 73 | ILE | 0 | 0.005 | -0.005 | 15.132 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 74 | ILE | 0 | 0.032 | 0.024 | 10.239 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 75 | LEU | 0 | -0.040 | -0.025 | 12.850 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 76 | PRO | 0 | -0.032 | -0.021 | 13.035 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 77 | NME | 0 | 0.019 | 0.030 | 12.861 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |