![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 76K5K
Calculation Name: 3CJH-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CJH
Chain ID: B
UniProt ID: P53299
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.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
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 | 57 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -288246.905921 |
---|---|
FMO2-HF: Nuclear repulsion | 263479.97792 |
FMO2-HF: Total energy | -24766.928001 |
FMO2-MP2: Total energy | -24835.317163 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F035214/ligand_interaction/ligand_F035214.png)
Ligand Interaction
![ligand interaction](./Kdata/F035214/ligand_interaction/ligand_interaction_F035214.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(B:28:ASN)
Summations of interaction energy for
fragment #1(B:28:ASN)
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. |
-19.149 | -13.973 | 0.963 | -2.32 | -3.818 | 0.018 |
Interaction energy analysis for fragmet #1(B:28:ASN)
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 | 30 | LYS | 1 | 1.020 | 1.005 | 2.750 | -10.944 | -6.157 | 0.952 | -2.225 | -3.514 | 0.017 |
4 | B | 31 | GLN | 0 | 0.060 | 0.031 | 4.049 | -2.500 | -2.269 | 0.012 | -0.084 | -0.159 | 0.001 |
5 | B | 32 | LYS | 1 | 0.970 | 0.972 | 6.249 | -1.900 | -1.900 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 33 | VAL | 0 | 0.024 | 0.028 | 4.245 | -0.942 | -0.784 | -0.001 | -0.011 | -0.145 | 0.000 |
7 | B | 34 | GLN | 0 | 0.025 | 0.014 | 6.233 | -0.990 | -0.990 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 35 | MET | 0 | -0.020 | -0.006 | 9.608 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 36 | SER | 0 | -0.021 | -0.018 | 8.831 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 37 | ILE | 0 | 0.041 | 0.028 | 9.535 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 38 | HIS | 0 | 0.034 | 0.030 | 12.036 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 39 | GLN | 0 | -0.016 | -0.004 | 14.414 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 40 | PHE | 0 | 0.050 | 0.002 | 11.243 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 41 | THR | 0 | 0.028 | 0.009 | 15.483 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 42 | ASN | 0 | -0.019 | -0.008 | 17.839 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 43 | ILE | 0 | -0.075 | -0.032 | 18.289 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 44 | CYS | 0 | -0.055 | -0.032 | 19.585 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 45 | PHE | 0 | 0.082 | 0.042 | 21.446 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 46 | LYS | 1 | 0.893 | 0.932 | 23.253 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 47 | LYS | 1 | 0.884 | 0.949 | 23.450 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 48 | CYS | 0 | -0.071 | -0.018 | 23.455 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 49 | VAL | 0 | 0.033 | 0.034 | 25.330 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 50 | GLU | -1 | -0.915 | -0.922 | 28.068 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 51 | SER | 0 | -0.060 | -0.048 | 31.372 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 52 | VAL | 0 | 0.002 | -0.010 | 29.984 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 53 | ASN | 0 | -0.044 | -0.023 | 32.699 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 54 | ASP | -1 | -0.842 | -0.920 | 32.982 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 55 | SER | 0 | -0.033 | -0.017 | 30.172 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 56 | ASN | 0 | -0.127 | -0.066 | 28.539 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 57 | LEU | 0 | 0.008 | 0.019 | 22.931 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 58 | SER | 0 | 0.003 | -0.034 | 27.490 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 59 | SER | 0 | 0.042 | -0.010 | 27.597 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 60 | GLN | 0 | -0.006 | 0.010 | 27.400 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 61 | GLU | -1 | -0.771 | -0.852 | 26.107 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 62 | GLU | -1 | -0.925 | -0.953 | 22.503 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 63 | GLN | 0 | -0.010 | -0.005 | 22.418 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 65 | LEU | 0 | 0.008 | 0.001 | 19.714 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 66 | SER | 0 | 0.000 | -0.016 | 18.262 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 67 | ASN | 0 | -0.015 | 0.001 | 18.525 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 69 | VAL | 0 | 0.023 | 0.006 | 13.869 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 70 | ASN | 0 | -0.064 | -0.036 | 16.125 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 71 | ARG | 1 | 0.914 | 0.932 | 17.124 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 72 | PHE | 0 | -0.021 | 0.010 | 16.371 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 73 | LEU | 0 | 0.026 | 0.012 | 11.962 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 74 | ASP | -1 | -0.822 | -0.901 | 15.688 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 75 | THR | 0 | -0.054 | -0.040 | 18.397 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 76 | ASN | 0 | -0.047 | -0.031 | 15.473 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 77 | ILE | 0 | 0.042 | 0.026 | 13.864 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 78 | ARG | 1 | 0.944 | 0.976 | 17.066 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 79 | ILE | 0 | 0.006 | -0.002 | 20.514 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 80 | VAL | 0 | -0.005 | 0.006 | 15.909 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 81 | ASN | 0 | -0.023 | -0.025 | 17.999 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 82 | GLY | 0 | -0.006 | 0.009 | 20.945 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 83 | LEU | 0 | -0.015 | -0.020 | 21.001 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 84 | GLN | 0 | -0.019 | 0.006 | 18.321 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 85 | ASN | 0 | -0.053 | -0.034 | 23.094 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 86 | THR | 0 | -0.078 | -0.021 | 25.912 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |