FMODB ID: R9NZ8
Calculation Name: 4PS4-A-Xray372
Preferred Name: Interleukin-13
Target Type: SINGLE PROTEIN
Ligand Name: pyroglutamic acid
ligand 3-letter code: PCA
PDB ID: 4PS4
Chain ID: A
ChEMBL ID: CHEMBL3580486
UniProt ID: P35225
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 75 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -473951.269082 |
---|---|
FMO2-HF: Nuclear repulsion | 443363.08369 |
FMO2-HF: Total energy | -30588.185392 |
FMO2-MP2: Total energy | -30674.822389 |
3D Structure
Ligand structure
Ligand Interaction
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:6:PRO)
Summations of interaction energy for
fragment #1(A:6:PRO)
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. |
-2.774 | 2.057 | 0.753 | -2.515 | -3.069 | -0.004 |
Interaction energy analysis for fragmet #1(A:6:PRO)
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 | 8 | THR | 0 | 0.010 | -0.002 | 2.441 | -4.776 | -0.189 | 0.753 | -2.463 | -2.877 | -0.004 |
4 | A | 9 | ALA | 0 | 0.128 | 0.071 | 4.191 | 0.452 | 0.696 | 0.000 | -0.052 | -0.192 | 0.000 |
5 | A | 10 | LEU | 0 | -0.007 | -0.004 | 6.806 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 11 | ARG | 1 | 0.839 | 0.912 | 7.056 | 0.880 | 0.880 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 12 | GLU | -1 | -0.884 | -0.948 | 7.933 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 13 | LEU | 0 | 0.015 | 0.010 | 10.289 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 14 | ILE | 0 | -0.043 | -0.026 | 11.236 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 15 | GLU | -1 | -0.850 | -0.927 | 11.653 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 16 | GLU | -1 | -0.804 | -0.894 | 14.228 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 17 | LEU | 0 | -0.013 | -0.006 | 16.013 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 18 | VAL | 0 | -0.023 | -0.015 | 17.364 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 19 | ASN | 0 | -0.041 | -0.003 | 18.548 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 20 | ILE | 0 | -0.009 | -0.005 | 20.414 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 21 | THR | 0 | -0.103 | -0.057 | 21.879 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 22 | GLN | 0 | -0.006 | 0.012 | 22.713 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 43 | MET | 0 | -0.008 | -0.009 | 16.105 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 44 | TYR | 0 | 0.069 | 0.006 | 10.682 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 45 | CYS | 0 | -0.069 | -0.003 | 12.236 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 46 | ALA | 0 | 0.091 | 0.051 | 18.964 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 47 | ALA | 0 | -0.029 | -0.013 | 18.751 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 48 | LEU | 0 | -0.003 | 0.003 | 18.261 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 49 | GLU | -1 | -0.830 | -0.930 | 20.855 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 50 | SER | 0 | -0.001 | 0.018 | 23.904 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 51 | LEU | 0 | -0.039 | -0.023 | 20.941 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 52 | ILE | 0 | -0.035 | -0.017 | 23.309 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 53 | ASN | 0 | -0.038 | -0.003 | 25.102 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 54 | VAL | 0 | -0.049 | -0.017 | 27.555 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 55 | SER | 0 | 0.030 | 0.005 | 27.559 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 56 | GLY | 0 | -0.004 | 0.005 | 29.788 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 57 | CYS | 0 | -0.036 | -0.023 | 28.346 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 58 | SER | 0 | 0.057 | 0.027 | 27.217 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 59 | ALA | 0 | 0.001 | 0.009 | 24.195 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 60 | ILE | 0 | 0.036 | 0.003 | 22.199 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 61 | GLU | -1 | -0.805 | -0.873 | 21.824 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 62 | LYS | 1 | 0.855 | 0.917 | 16.207 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 63 | THR | 0 | 0.033 | -0.007 | 17.307 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 64 | GLN | 0 | -0.013 | -0.013 | 17.360 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 65 | ARG | 1 | 0.839 | 0.905 | 17.732 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 66 | MET | 0 | -0.003 | 0.016 | 12.035 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 67 | LEU | 0 | 0.008 | -0.005 | 13.299 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 68 | SER | 0 | -0.064 | -0.030 | 14.942 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 69 | GLY | 0 | 0.015 | 0.010 | 11.886 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 70 | PHE | 0 | -0.066 | -0.033 | 9.281 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 72 | PRO | 0 | 0.031 | 0.014 | 14.852 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 73 | HIS | 0 | -0.006 | -0.003 | 16.355 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 74 | LYS | 1 | 0.844 | 0.907 | 16.727 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 75 | VAL | 0 | 0.038 | 0.033 | 20.507 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 76 | SER | 0 | -0.057 | -0.045 | 22.932 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 77 | ALA | 0 | 0.012 | 0.007 | 26.136 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 88 | THR | 0 | 0.032 | -0.001 | 33.653 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 89 | LYS | 1 | 0.933 | 0.974 | 33.446 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 90 | ILE | 0 | 0.015 | 0.004 | 29.850 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 91 | GLU | -1 | -0.890 | -0.943 | 31.477 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 92 | VAL | 0 | 0.029 | 0.000 | 26.307 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 93 | ALA | 0 | 0.050 | 0.029 | 26.706 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 94 | GLN | 0 | -0.036 | -0.007 | 27.327 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 95 | PHE | 0 | 0.033 | 0.021 | 22.479 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 96 | VAL | 0 | 0.043 | 0.015 | 21.560 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 97 | LYS | 1 | 0.917 | 0.955 | 21.547 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 98 | ASP | -1 | -0.832 | -0.918 | 22.358 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 99 | LEU | 0 | -0.002 | 0.009 | 18.115 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 100 | LEU | 0 | 0.009 | 0.009 | 16.772 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 101 | LEU | 0 | -0.010 | -0.013 | 17.770 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 102 | HIS | 0 | -0.058 | -0.036 | 18.139 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 103 | LEU | 0 | 0.024 | 0.008 | 13.640 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 104 | LYS | 1 | 0.944 | 0.985 | 13.228 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 105 | LYS | 1 | 0.864 | 0.950 | 14.466 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 106 | LEU | 0 | -0.013 | -0.014 | 11.853 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 107 | PHE | 0 | 0.011 | 0.006 | 7.184 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 108 | ARG | 1 | 0.871 | 0.931 | 10.267 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 109 | GLU | -1 | -0.837 | -0.914 | 12.523 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 110 | GLY | 0 | 0.018 | 0.024 | 8.283 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 111 | ARG | 1 | 0.848 | 0.921 | 8.423 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |