![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 6Y48Z
Calculation Name: 3CJH-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CJH
Chain ID: A
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 | OptHSide |
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 | 50 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -240171.006247 |
---|---|
FMO2-HF: Nuclear repulsion | 218186.87439 |
FMO2-HF: Total energy | -21984.131857 |
FMO2-MP2: Total energy | -22044.587192 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F035212/ligand_interaction/ligand_F035212.png)
Ligand Interaction
![ligand interaction](./Kdata/F035212/ligand_interaction/ligand_interaction_F035212.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:46:ALA)
Summations of interaction energy for
fragment #1(A:46:ALA)
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. |
-3.489 | 0.022 | 0.144 | -1.524 | -2.131 | 0.004 |
Interaction energy analysis for fragmet #1(A:46:ALA)
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 | 48 | GLU | -1 | -0.891 | -0.956 | 2.824 | -4.008 | -1.148 | 0.138 | -1.377 | -1.621 | 0.004 |
4 | A | 49 | LEU | 0 | 0.058 | 0.034 | 3.166 | -0.725 | -0.203 | 0.007 | -0.131 | -0.398 | 0.000 |
5 | A | 50 | VAL | 0 | 0.002 | -0.004 | 4.935 | 0.376 | 0.505 | -0.001 | -0.016 | -0.112 | 0.000 |
6 | A | 51 | ASN | 0 | -0.007 | 0.002 | 7.398 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 52 | LYS | 1 | 0.999 | 1.027 | 7.467 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 53 | ILE | 0 | -0.023 | -0.003 | 8.849 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 54 | SER | 0 | -0.027 | -0.025 | 11.217 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 55 | GLU | -1 | -0.900 | -0.948 | 12.308 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 56 | ASN | 0 | -0.054 | -0.036 | 12.777 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 57 | CYS | 0 | -0.068 | -0.052 | 15.141 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 58 | PHE | 0 | -0.004 | 0.006 | 16.743 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 59 | GLU | -1 | -0.894 | -0.957 | 18.441 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 60 | LYS | 1 | 0.797 | 0.905 | 17.871 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 61 | CYS | 0 | -0.076 | -0.010 | 21.216 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 62 | LEU | 0 | -0.008 | 0.013 | 21.142 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 63 | THR | 0 | 0.019 | 0.009 | 24.249 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 64 | SER | 0 | -0.022 | -0.015 | 26.948 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 65 | PRO | 0 | 0.016 | -0.008 | 28.778 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 66 | TYR | 0 | -0.025 | -0.004 | 24.299 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 67 | ALA | 0 | 0.010 | 0.025 | 27.673 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 68 | THR | 0 | -0.002 | -0.010 | 29.230 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 69 | ARG | 1 | 0.981 | 0.994 | 24.290 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 70 | ASN | 0 | -0.010 | -0.018 | 24.473 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 71 | ASP | -1 | -0.840 | -0.935 | 22.045 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 72 | ALA | 0 | 0.040 | 0.023 | 21.875 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 74 | ILE | 0 | 0.040 | 0.018 | 17.252 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 75 | ASP | -1 | -0.863 | -0.920 | 17.921 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 76 | GLN | 0 | -0.078 | -0.043 | 18.395 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 78 | LEU | 0 | 0.073 | 0.034 | 11.758 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 79 | ALA | 0 | -0.010 | -0.009 | 14.615 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 80 | LYS | 1 | 0.907 | 0.934 | 16.592 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 81 | TYR | 0 | 0.059 | 0.043 | 9.471 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 82 | MET | 0 | 0.010 | 0.000 | 8.928 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 83 | ARG | 1 | 0.923 | 0.956 | 13.295 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 84 | SER | 0 | -0.016 | -0.015 | 15.055 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 85 | TRP | 0 | 0.016 | 0.014 | 7.732 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 86 | ASN | 0 | 0.010 | 0.001 | 12.915 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 87 | VAL | 0 | -0.015 | -0.002 | 15.016 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 88 | ILE | 0 | 0.027 | 0.024 | 14.004 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 89 | SER | 0 | 0.002 | 0.004 | 12.619 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 90 | LYS | 1 | 0.990 | 0.997 | 14.639 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 91 | ALA | 0 | -0.028 | -0.009 | 18.192 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 92 | TYR | 0 | -0.009 | -0.012 | 14.721 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 93 | ILE | 0 | 0.027 | -0.002 | 14.701 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 94 | SER | 0 | -0.042 | -0.028 | 18.508 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 95 | ARG | 1 | 0.903 | 0.957 | 20.894 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 96 | ILE | 0 | -0.063 | -0.015 | 17.176 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 97 | GLN | 0 | 0.000 | 0.016 | 21.450 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |