FMO DATABASE

FMODB ID: YYYR2

Calculation Name: 7T9W-G-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7T9W

Chain ID: G

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-02-03

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	129
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-658064.80466
FMO2-HF: Nuclear repulsion	621088.60667
FMO2-HF: Total energy	-36976.19799
FMO2-MP2: Total energy	-37083.80261

3D Structure

Snapshot

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(G:1240:GLN)

Summations of interaction energy for fragment #1(G:1240:GLN)

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.
-0.393	1.086	-0.018	-0.671	-0.791	0.002

Interaction energy analysis for fragmet #1(G:1240:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.041

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

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	G	1242	ASP	-1	-0.789	-0.866	3.798	-2.291	-0.812	-0.018	-0.671	-0.791	0.002
4	G	1243	VAL	0	-0.024	-0.031	6.644	0.535	0.535	0.000	0.000	0.000	0.000
5	G	1244	LEU	0	0.016	0.013	8.924	-0.134	-0.134	0.000	0.000	0.000	0.000
6	G	1245	GLU	-1	-0.911	-0.951	12.684	0.080	0.080	0.000	0.000	0.000	0.000
7	G	1246	CYS	0	-0.058	-0.015	15.121	-0.008	-0.008	0.000	0.000	0.000	0.000
8	G	1247	ASN	0	0.082	0.051	18.097	0.023	0.023	0.000	0.000	0.000	0.000
9	G	1248	VAL	0	0.042	0.027	16.432	-0.011	-0.011	0.000	0.000	0.000	0.000
10	G	1249	LYS	1	0.897	0.921	19.828	-0.206	-0.206	0.000	0.000	0.000	0.000
11	G	1250	THR	0	0.007	0.000	18.189	-0.014	-0.014	0.000	0.000	0.000	0.000
12	G	1251	THR	0	-0.018	-0.021	12.005	-0.022	-0.022	0.000	0.000	0.000	0.000
13	G	1252	GLU	-1	-0.785	-0.845	13.825	0.538	0.538	0.000	0.000	0.000	0.000
14	G	1253	VAL	0	0.000	-0.013	9.171	0.068	0.068	0.000	0.000	0.000	0.000
15	G	1254	VAL	0	-0.039	-0.014	11.350	-0.152	-0.152	0.000	0.000	0.000	0.000
16	G	1255	GLY	0	0.037	0.031	11.827	-0.031	-0.031	0.000	0.000	0.000	0.000
17	G	1256	ASP	-1	-0.915	-0.965	7.688	1.830	1.830	0.000	0.000	0.000	0.000
18	G	1257	ILE	0	-0.050	-0.017	6.952	0.083	0.083	0.000	0.000	0.000	0.000
19	G	1258	ILE	0	-0.056	-0.028	6.904	0.191	0.191	0.000	0.000	0.000	0.000
20	G	1259	LEU	0	0.016	0.006	9.782	-0.228	-0.228	0.000	0.000	0.000	0.000
21	G	1260	LYS	1	0.965	0.977	11.890	-0.288	-0.288	0.000	0.000	0.000	0.000
22	G	1261	PRO	0	-0.050	-0.022	13.705	-0.056	-0.056	0.000	0.000	0.000	0.000
23	G	1262	ALA	0	0.042	0.023	17.231	-0.028	-0.028	0.000	0.000	0.000	0.000
24	G	1263	ASN	0	-0.066	-0.041	19.106	0.009	0.009	0.000	0.000	0.000	0.000
25	G	1264	ASN	0	0.024	-0.001	22.190	0.010	0.010	0.000	0.000	0.000	0.000
26	G	1265	SER	0	-0.046	-0.012	18.174	-0.008	-0.008	0.000	0.000	0.000	0.000
27	G	1266	LEU	0	0.028	0.024	19.851	0.004	0.004	0.000	0.000	0.000	0.000
28	G	1267	LYS	1	0.938	0.969	21.332	-0.128	-0.128	0.000	0.000	0.000	0.000
29	G	1268	ILE	0	-0.013	-0.011	18.580	0.003	0.003	0.000	0.000	0.000	0.000
30	G	1269	THR	0	-0.010	0.001	22.116	-0.013	-0.013	0.000	0.000	0.000	0.000
31	G	1270	GLU	-1	-0.797	-0.901	21.317	0.387	0.387	0.000	0.000	0.000	0.000
32	G	1271	GLU	-1	-0.851	-0.908	23.063	0.329	0.329	0.000	0.000	0.000	0.000
33	G	1272	VAL	0	-0.020	0.007	25.700	-0.018	-0.018	0.000	0.000	0.000	0.000
34	G	1273	GLY	0	0.096	0.027	28.018	0.005	0.005	0.000	0.000	0.000	0.000
35	G	1274	HIS	0	0.020	0.029	31.699	0.001	0.001	0.000	0.000	0.000	0.000
36	G	1275	THR	0	0.026	-0.001	34.370	-0.007	-0.007	0.000	0.000	0.000	0.000
37	G	1276	ASP	-1	-0.854	-0.895	29.554	0.165	0.165	0.000	0.000	0.000	0.000
38	G	1277	LEU	0	0.005	0.006	30.382	-0.004	-0.004	0.000	0.000	0.000	0.000
39	G	1278	MET	0	-0.021	0.007	32.940	-0.007	-0.007	0.000	0.000	0.000	0.000
40	G	1279	ALA	0	0.005	-0.003	33.230	-0.007	-0.007	0.000	0.000	0.000	0.000
41	G	1280	ALA	0	0.002	0.003	30.752	-0.005	-0.005	0.000	0.000	0.000	0.000
42	G	1281	TYR	0	-0.031	-0.035	32.606	-0.006	-0.006	0.000	0.000	0.000	0.000
43	G	1282	VAL	0	-0.047	-0.027	35.667	-0.006	-0.006	0.000	0.000	0.000	0.000
44	G	1283	ASP	-1	-0.922	-0.953	33.675	0.074	0.074	0.000	0.000	0.000	0.000
45	G	1284	ASN	0	-0.119	-0.048	34.362	-0.001	-0.001	0.000	0.000	0.000	0.000
46	G	1285	SER	0	-0.016	0.002	29.397	-0.001	-0.001	0.000	0.000	0.000	0.000
47	G	1286	SER	0	0.017	-0.007	26.142	0.010	0.010	0.000	0.000	0.000	0.000
48	G	1287	LEU	0	-0.028	-0.030	25.668	0.002	0.002	0.000	0.000	0.000	0.000
49	G	1288	THR	0	0.006	-0.004	19.109	-0.001	-0.001	0.000	0.000	0.000	0.000
50	G	1289	ILE	0	-0.009	0.003	21.955	0.005	0.005	0.000	0.000	0.000	0.000
51	G	1290	LYS	1	0.791	0.881	17.537	-0.386	-0.386	0.000	0.000	0.000	0.000
52	G	1291	LYS	1	0.889	0.946	17.990	-0.460	-0.460	0.000	0.000	0.000	0.000
53	G	1292	PRO	0	0.020	0.037	19.783	-0.038	-0.038	0.000	0.000	0.000	0.000
54	G	1293	ASN	0	0.019	0.003	22.863	0.009	0.009	0.000	0.000	0.000	0.000
55	G	1294	GLU	-1	-0.901	-0.956	26.383	0.196	0.196	0.000	0.000	0.000	0.000
56	G	1295	LEU	0	0.000	0.011	29.486	-0.007	-0.007	0.000	0.000	0.000	0.000
57	G	1296	SER	0	-0.003	-0.009	25.332	0.004	0.004	0.000	0.000	0.000	0.000
58	G	1297	ARG	1	0.872	0.924	21.780	-0.360	-0.360	0.000	0.000	0.000	0.000
59	G	1298	VAL	0	0.000	0.023	27.034	-0.004	-0.004	0.000	0.000	0.000	0.000
60	G	1299	LEU	0	-0.010	0.001	29.754	-0.011	-0.011	0.000	0.000	0.000	0.000
61	G	1300	GLY	0	-0.020	0.004	27.265	-0.008	-0.008	0.000	0.000	0.000	0.000
62	G	1301	LEU	0	-0.026	-0.005	25.332	0.001	0.001	0.000	0.000	0.000	0.000
63	G	1302	LYS	1	0.946	0.980	19.847	-0.184	-0.184	0.000	0.000	0.000	0.000
64	G	1303	THR	0	-0.009	-0.003	19.398	-0.007	-0.007	0.000	0.000	0.000	0.000
65	G	1304	LEU	0	0.032	0.010	15.060	0.031	0.031	0.000	0.000	0.000	0.000
66	G	1305	ALA	0	-0.017	-0.006	14.297	0.081	0.081	0.000	0.000	0.000	0.000
67	G	1306	THR	0	-0.026	-0.027	14.702	0.064	0.064	0.000	0.000	0.000	0.000
68	G	1307	HIS	0	0.001	0.024	15.725	0.018	0.018	0.000	0.000	0.000	0.000
69	G	1308	GLY	0	0.037	0.038	12.696	-0.021	-0.021	0.000	0.000	0.000	0.000
70	G	1309	LEU	0	0.022	0.002	10.742	-0.029	-0.029	0.000	0.000	0.000	0.000
71	G	1310	ALA	0	0.004	0.010	14.076	-0.042	-0.042	0.000	0.000	0.000	0.000
72	G	1311	ALA	0	-0.039	-0.019	16.754	-0.021	-0.021	0.000	0.000	0.000	0.000
73	G	1312	VAL	0	-0.009	0.003	16.413	-0.005	-0.005	0.000	0.000	0.000	0.000
74	G	1313	ASN	0	-0.026	-0.020	19.218	-0.012	-0.012	0.000	0.000	0.000	0.000
75	G	1314	SER	0	0.018	0.022	21.204	-0.009	-0.009	0.000	0.000	0.000	0.000
76	G	1315	VAL	0	-0.023	0.006	23.260	0.000	0.000	0.000	0.000	0.000	0.000
77	G	1316	PRO	0	0.030	0.024	26.309	-0.012	-0.012	0.000	0.000	0.000	0.000
78	G	1317	TRP	0	0.078	0.025	29.051	0.004	0.004	0.000	0.000	0.000	0.000
79	G	1318	ASP	-1	-0.825	-0.889	32.309	0.087	0.087	0.000	0.000	0.000	0.000
80	G	1319	THR	0	-0.009	0.000	30.718	-0.004	-0.004	0.000	0.000	0.000	0.000
81	G	1320	ILE	0	-0.002	0.017	29.483	0.002	0.002	0.000	0.000	0.000	0.000
82	G	1321	ALA	0	0.014	0.004	33.480	-0.002	-0.002	0.000	0.000	0.000	0.000
83	G	1322	ASN	0	-0.080	-0.055	36.438	-0.008	-0.008	0.000	0.000	0.000	0.000
84	G	1323	TYR	0	-0.026	-0.022	35.059	0.001	0.001	0.000	0.000	0.000	0.000
85	G	1324	ALA	0	0.074	0.012	37.095	-0.001	-0.001	0.000	0.000	0.000	0.000
86	G	1325	LYS	1	0.942	0.984	38.883	-0.078	-0.078	0.000	0.000	0.000	0.000
87	G	1326	PRO	0	-0.048	-0.018	40.823	-0.005	-0.005	0.000	0.000	0.000	0.000
88	G	1327	PHE	0	-0.025	-0.013	38.686	-0.001	-0.001	0.000	0.000	0.000	0.000
89	G	1328	LEU	0	-0.082	-0.022	41.485	-0.002	-0.002	0.000	0.000	0.000	0.000
90	G	1329	ASN	-1	-0.921	-0.951	45.232	0.062	0.062	0.000	0.000	0.000	0.000
91	G	1406	HOH	0	-0.064	-0.057	31.788	0.004	0.004	0.000	0.000	0.000	0.000
92	G	1407	HOH	0	-0.011	-0.013	26.171	0.007	0.007	0.000	0.000	0.000	0.000
93	G	1409	HOH	0	0.007	0.000	23.772	0.007	0.007	0.000	0.000	0.000	0.000
94	G	1410	HOH	0	-0.001	-0.002	23.626	0.011	0.011	0.000	0.000	0.000	0.000
95	G	1411	HOH	0	0.013	0.001	24.108	0.001	0.001	0.000	0.000	0.000	0.000
96	G	1412	HOH	0	0.009	-0.004	23.402	0.006	0.006	0.000	0.000	0.000	0.000
97	G	1413	HOH	0	-0.023	-0.020	21.295	-0.003	-0.003	0.000	0.000	0.000	0.000
98	G	1414	HOH	0	0.027	0.011	24.051	-0.009	-0.009	0.000	0.000	0.000	0.000
99	G	1416	HOH	0	-0.007	-0.003	24.906	0.004	0.004	0.000	0.000	0.000	0.000
100	G	1417	HOH	0	-0.037	-0.033	18.536	-0.024	-0.024	0.000	0.000	0.000	0.000
101	G	1418	HOH	0	-0.014	-0.013	23.691	0.012	0.012	0.000	0.000	0.000	0.000
102	G	1419	HOH	0	0.036	0.022	13.961	0.056	0.056	0.000	0.000	0.000	0.000
103	G	1421	HOH	0	0.033	0.020	41.791	0.002	0.002	0.000	0.000	0.000	0.000
104	G	1422	HOH	0	0.022	0.002	11.940	0.043	0.043	0.000	0.000	0.000	0.000
105	G	1423	HOH	0	0.020	0.005	30.016	0.008	0.008	0.000	0.000	0.000	0.000
106	G	1424	HOH	0	0.015	-0.008	24.259	-0.008	-0.008	0.000	0.000	0.000	0.000
107	G	1425	HOH	0	0.011	-0.008	10.209	0.018	0.018	0.000	0.000	0.000	0.000
108	G	1426	HOH	0	-0.032	-0.033	27.970	-0.006	-0.006	0.000	0.000	0.000	0.000
109	G	1428	HOH	0	0.026	0.017	29.275	0.004	0.004	0.000	0.000	0.000	0.000
110	G	1429	HOH	0	-0.045	-0.030	17.966	-0.007	-0.007	0.000	0.000	0.000	0.000
111	G	1430	HOH	0	-0.015	-0.013	12.358	-0.030	-0.030	0.000	0.000	0.000	0.000
112	G	1431	HOH	0	-0.059	-0.043	45.330	-0.001	-0.001	0.000	0.000	0.000	0.000
113	G	1432	HOH	0	-0.019	-0.020	14.994	-0.029	-0.029	0.000	0.000	0.000	0.000
114	G	1434	HOH	0	-0.068	-0.057	22.902	0.015	0.015	0.000	0.000	0.000	0.000
115	G	1435	HOH	0	0.036	0.018	30.903	0.006	0.006	0.000	0.000	0.000	0.000
116	G	1436	HOH	0	-0.008	-0.011	20.960	0.003	0.003	0.000	0.000	0.000	0.000
117	G	1438	HOH	0	0.031	0.027	43.443	0.002	0.002	0.000	0.000	0.000	0.000
118	G	1442	HOH	0	-0.032	-0.019	24.593	0.003	0.003	0.000	0.000	0.000	0.000
119	G	1444	HOH	0	0.045	0.023	34.065	0.003	0.003	0.000	0.000	0.000	0.000
120	G	1445	HOH	0	0.042	0.028	20.122	-0.015	-0.015	0.000	0.000	0.000	0.000
121	G	1448	HOH	0	-0.012	-0.020	32.399	-0.003	-0.003	0.000	0.000	0.000	0.000
122	G	1450	HOH	0	-0.028	-0.017	30.841	0.002	0.002	0.000	0.000	0.000	0.000
123	G	1452	HOH	0	-0.020	-0.010	38.912	0.001	0.001	0.000	0.000	0.000	0.000
124	G	1454	HOH	0	-0.037	-0.033	22.019	0.005	0.005	0.000	0.000	0.000	0.000
125	G	1456	HOH	0	0.006	0.004	41.397	-0.001	-0.001	0.000	0.000	0.000	0.000
126	G	1459	HOH	0	-0.014	-0.017	37.224	0.003	0.003	0.000	0.000	0.000	0.000
127	G	1460	HOH	0	-0.060	-0.047	30.953	-0.002	-0.002	0.000	0.000	0.000	0.000
128	G	1461	HOH	0	0.009	0.003	45.967	0.001	0.001	0.000	0.000	0.000	0.000
129	G	1462	HOH	0	-0.011	-0.008	21.663	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:1240:GLN)