FMODB ID: 66V2Z
Calculation Name: 1NYH-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1NYH
Chain ID: A
UniProt ID: P11978
Base Structure: X-ray
Registration Date: 2023-06-20
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 | OptH |
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 | 76 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -326538.090419 |
---|---|
FMO2-HF: Nuclear repulsion | 296340.648636 |
FMO2-HF: Total energy | -30197.441783 |
FMO2-MP2: Total energy | -30284.459959 |
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:1271:LEU)
Summations of interaction energy for
fragment #1(A:1271:LEU)
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. |
-7.498 | -1.629 | 1.325 | -3.074 | -4.121 | -0.022 |
Interaction energy analysis for fragmet #1(A:1271:LEU)
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 | 1273 | PHE | 0 | 0.072 | 0.016 | 3.705 | 0.573 | 1.863 | 0.000 | -0.555 | -0.736 | 0.003 |
4 | A | 1274 | VAL | 0 | 0.010 | 0.004 | 6.357 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 1275 | ASP | -1 | -0.835 | -0.929 | 2.614 | -6.667 | -2.618 | 1.318 | -2.375 | -2.991 | -0.026 |
6 | A | 1276 | ILE | 0 | -0.074 | -0.024 | 3.746 | -0.322 | 0.208 | 0.007 | -0.144 | -0.394 | 0.001 |
7 | A | 1277 | VAL | 0 | -0.024 | -0.023 | 6.105 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 1278 | LEU | 0 | 0.048 | 0.020 | 7.746 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 1279 | SER | 0 | 0.012 | 0.022 | 6.408 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 1280 | LYS | 1 | 0.912 | 0.957 | 8.825 | -0.863 | -0.863 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 1281 | ALA | 0 | -0.001 | 0.009 | 11.697 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 1282 | ALA | 0 | 0.008 | -0.004 | 11.785 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 1283 | SER | 0 | 0.016 | 0.003 | 12.800 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 1284 | ALA | 0 | 0.002 | 0.007 | 14.574 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 1285 | LEU | 0 | -0.030 | -0.012 | 16.873 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 1286 | ASP | -1 | -0.817 | -0.914 | 16.867 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 1287 | GLU | -1 | -0.934 | -0.972 | 18.311 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 1288 | LYS | 1 | 0.806 | 0.895 | 20.685 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 1289 | GLU | -1 | -0.887 | -0.951 | 21.767 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 1290 | LYS | 1 | 0.882 | 0.946 | 19.808 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 1291 | GLN | 0 | -0.017 | -0.004 | 24.800 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 1292 | LEU | 0 | 0.012 | 0.008 | 26.659 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 1293 | ALA | 0 | 0.016 | 0.008 | 27.163 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 1294 | VAL | 0 | -0.030 | -0.012 | 28.793 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 1295 | ALA | 0 | -0.009 | -0.006 | 31.023 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 1296 | ASN | 0 | 0.013 | -0.014 | 30.913 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 1297 | GLU | -1 | -0.865 | -0.895 | 33.501 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 1298 | ILE | 0 | 0.003 | -0.002 | 35.264 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 1299 | ILE | 0 | -0.008 | 0.009 | 35.409 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 1300 | ARG | 1 | 0.888 | 0.939 | 36.684 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 1301 | SER | 0 | -0.001 | -0.018 | 39.308 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 1302 | LEU | 0 | 0.019 | -0.001 | 41.189 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 1303 | SER | 0 | -0.008 | 0.000 | 42.314 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 1304 | ASP | -1 | -0.927 | -0.951 | 43.886 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 1305 | GLU | -1 | -1.009 | -0.997 | 45.597 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 1306 | VAL | 0 | 0.011 | -0.001 | 47.098 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 1307 | MET | 0 | 0.047 | 0.025 | 47.443 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 1308 | ARG | 1 | 0.892 | 0.932 | 46.234 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 1309 | ASN | 0 | -0.022 | -0.009 | 50.898 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 1310 | GLU | -1 | -0.931 | -0.964 | 52.276 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 1311 | ILE | 0 | -0.006 | 0.004 | 53.734 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 1312 | ARG | 1 | 0.955 | 0.971 | 55.924 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 1313 | ILE | 0 | -0.035 | -0.015 | 56.502 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 1314 | THR | 0 | 0.045 | 0.025 | 59.034 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 1315 | SER | 0 | -0.033 | -0.011 | 60.610 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 1316 | LEU | 0 | 0.023 | 0.018 | 61.049 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 1317 | GLN | 0 | 0.024 | 0.011 | 62.683 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 1318 | GLY | 0 | 0.001 | 0.018 | 65.080 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 1319 | ASP | -1 | -0.885 | -0.957 | 65.860 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 1320 | LEU | 0 | -0.082 | -0.040 | 67.770 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 1321 | THR | 0 | -0.043 | -0.040 | 68.892 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 1322 | PHE | 0 | 0.041 | 0.016 | 71.098 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 1323 | THR | 0 | 0.025 | 0.010 | 71.816 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 1324 | LYS | 1 | 0.962 | 0.982 | 71.506 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 1325 | LYS | 1 | 0.970 | 1.007 | 75.510 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 1326 | CYS | 0 | -0.042 | -0.021 | 76.593 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 1327 | LEU | 0 | -0.030 | -0.018 | 78.114 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 1328 | GLU | -1 | -0.945 | -0.983 | 79.579 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 1329 | ASN | 0 | -0.003 | -0.012 | 81.515 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 1330 | ALA | 0 | 0.023 | 0.009 | 82.900 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 1331 | ARG | 1 | 0.904 | 0.948 | 82.742 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 1332 | SER | 0 | 0.035 | 0.028 | 85.567 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 1333 | GLN | 0 | -0.003 | -0.006 | 86.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 1334 | ILE | 0 | -0.026 | 0.002 | 86.710 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 1335 | SER | 0 | 0.074 | 0.034 | 89.945 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 1336 | GLU | -1 | -0.963 | -0.978 | 91.702 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 1337 | LYS | 1 | 0.857 | 0.915 | 91.700 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 1338 | ASP | -1 | -0.837 | -0.921 | 93.754 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 1339 | ALA | 0 | -0.024 | 0.000 | 95.697 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 1340 | LYS | 1 | 0.897 | 0.926 | 97.994 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 1341 | ILE | 0 | -0.003 | 0.012 | 97.511 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 1342 | ASN | 0 | 0.022 | -0.008 | 99.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 1343 | LYS | 1 | 0.926 | 0.977 | 101.545 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 1344 | LEU | 0 | -0.117 | -0.050 | 103.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 1345 | MET | 0 | 0.017 | 0.008 | 102.093 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 1346 | GLU | -1 | -1.008 | -0.982 | 106.254 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |