FMO DATABASE

FMODB ID: Q115Y

Calculation Name: 7T9W-C-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7T9W

Chain ID: C

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	138
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-676785.993655
FMO2-HF: Nuclear repulsion	639125.536065
FMO2-HF: Total energy	-37660.45759
FMO2-MP2: Total energy	-37769.825105

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(C:1240:GLN)

Summations of interaction energy for fragment #1(C: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.
-3.036	-1.367	-0.014	-0.668	-0.987	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.019

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

Sort

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	C	1242	ASP	-1	-0.755	-0.833	3.797	-5.668	-3.999	-0.014	-0.668	-0.987	0.003
4	C	1243	VAL	0	-0.005	-0.007	5.463	1.375	1.375	0.000	0.000	0.000	0.000
5	C	1244	LEU	0	0.029	0.024	7.884	-0.429	-0.429	0.000	0.000	0.000	0.000
6	C	1245	GLU	-1	-0.847	-0.906	11.459	-0.262	-0.262	0.000	0.000	0.000	0.000
7	C	1246	CYS	0	-0.062	-0.040	14.042	-0.035	-0.035	0.000	0.000	0.000	0.000
8	C	1247	ASN	0	0.045	0.025	17.214	0.047	0.047	0.000	0.000	0.000	0.000
9	C	1248	VAL	0	0.022	0.017	16.188	0.027	0.027	0.000	0.000	0.000	0.000
10	C	1249	LYS	1	0.947	0.948	19.582	-0.132	-0.132	0.000	0.000	0.000	0.000
11	C	1250	THR	0	0.008	0.003	18.115	0.001	0.001	0.000	0.000	0.000	0.000
12	C	1251	THR	0	-0.011	-0.012	11.642	-0.118	-0.118	0.000	0.000	0.000	0.000
13	C	1252	GLU	-1	-0.808	-0.886	13.510	0.515	0.515	0.000	0.000	0.000	0.000
14	C	1253	VAL	0	-0.027	-0.019	9.488	0.085	0.085	0.000	0.000	0.000	0.000
15	C	1254	VAL	0	-0.023	-0.011	11.604	-0.101	-0.101	0.000	0.000	0.000	0.000
16	C	1255	GLY	0	-0.001	0.006	12.076	-0.141	-0.141	0.000	0.000	0.000	0.000
17	C	1256	ASP	-1	-0.836	-0.885	8.135	0.601	0.601	0.000	0.000	0.000	0.000
18	C	1257	ILE	0	-0.053	-0.027	7.466	-0.224	-0.224	0.000	0.000	0.000	0.000
19	C	1258	ILE	0	-0.066	-0.043	5.661	0.656	0.656	0.000	0.000	0.000	0.000
20	C	1259	LEU	0	0.010	0.006	9.495	-0.419	-0.419	0.000	0.000	0.000	0.000
21	C	1260	LYS	1	0.883	0.917	10.959	0.370	0.370	0.000	0.000	0.000	0.000
22	C	1261	PRO	0	-0.029	0.002	13.468	-0.147	-0.147	0.000	0.000	0.000	0.000
23	C	1262	ALA	0	0.038	0.031	16.502	-0.017	-0.017	0.000	0.000	0.000	0.000
24	C	1263	ASN	0	-0.019	-0.022	18.341	0.035	0.035	0.000	0.000	0.000	0.000
25	C	1264	ASN	0	-0.036	-0.018	20.746	0.023	0.023	0.000	0.000	0.000	0.000
26	C	1265	SER	0	0.025	0.031	17.246	-0.033	-0.033	0.000	0.000	0.000	0.000
27	C	1266	LEU	0	0.010	0.016	16.348	0.045	0.045	0.000	0.000	0.000	0.000
28	C	1267	LYS	1	0.979	0.983	20.044	0.161	0.161	0.000	0.000	0.000	0.000
29	C	1268	ILE	0	0.003	0.012	17.454	-0.025	-0.025	0.000	0.000	0.000	0.000
30	C	1269	THR	0	0.013	0.017	21.222	0.037	0.037	0.000	0.000	0.000	0.000
31	C	1270	GLU	-1	-0.774	-0.861	21.226	0.223	0.223	0.000	0.000	0.000	0.000
32	C	1271	GLU	-1	-0.840	-0.919	22.929	0.122	0.122	0.000	0.000	0.000	0.000
33	C	1272	VAL	0	-0.035	-0.012	25.621	-0.005	-0.005	0.000	0.000	0.000	0.000
34	C	1273	GLY	0	0.049	0.019	27.688	0.016	0.016	0.000	0.000	0.000	0.000
35	C	1274	HIS	0	0.012	0.019	31.378	-0.016	-0.016	0.000	0.000	0.000	0.000
36	C	1275	THR	0	-0.006	-0.023	33.103	-0.011	-0.011	0.000	0.000	0.000	0.000
37	C	1276	ASP	-1	-0.834	-0.902	28.490	-0.031	-0.031	0.000	0.000	0.000	0.000
38	C	1277	LEU	0	-0.004	-0.002	29.629	-0.020	-0.020	0.000	0.000	0.000	0.000
39	C	1278	MET	0	-0.017	0.007	31.823	-0.014	-0.014	0.000	0.000	0.000	0.000
40	C	1279	ALA	0	-0.005	-0.002	31.917	-0.006	-0.006	0.000	0.000	0.000	0.000
41	C	1280	ALA	0	0.015	0.013	29.366	-0.010	-0.010	0.000	0.000	0.000	0.000
42	C	1281	TYR	0	0.002	-0.023	31.138	-0.017	-0.017	0.000	0.000	0.000	0.000
43	C	1282	VAL	0	-0.063	-0.037	34.247	-0.006	-0.006	0.000	0.000	0.000	0.000
44	C	1283	ASP	-1	-0.926	-0.955	31.683	-0.122	-0.122	0.000	0.000	0.000	0.000
45	C	1284	ASN	0	-0.118	-0.050	32.363	-0.019	-0.019	0.000	0.000	0.000	0.000
46	C	1285	SER	0	0.000	0.013	27.562	-0.018	-0.018	0.000	0.000	0.000	0.000
47	C	1286	SER	0	-0.005	-0.015	24.479	0.005	0.005	0.000	0.000	0.000	0.000
48	C	1287	LEU	0	-0.030	-0.021	24.372	0.016	0.016	0.000	0.000	0.000	0.000
49	C	1288	THR	0	0.010	0.002	17.807	-0.065	-0.065	0.000	0.000	0.000	0.000
50	C	1289	ILE	0	-0.001	0.005	20.909	0.047	0.047	0.000	0.000	0.000	0.000
51	C	1290	LYS	1	0.766	0.875	17.505	-0.299	-0.299	0.000	0.000	0.000	0.000
52	C	1291	LYS	1	0.849	0.922	17.784	-0.306	-0.306	0.000	0.000	0.000	0.000
53	C	1292	PRO	0	0.020	0.038	20.325	-0.023	-0.023	0.000	0.000	0.000	0.000
54	C	1293	ASN	0	0.010	0.011	23.371	0.015	0.015	0.000	0.000	0.000	0.000
55	C	1294	GLU	-1	-0.889	-0.948	27.013	0.007	0.007	0.000	0.000	0.000	0.000
56	C	1295	LEU	0	0.020	0.014	29.974	-0.016	-0.016	0.000	0.000	0.000	0.000
57	C	1296	SER	0	0.010	-0.005	25.488	-0.018	-0.018	0.000	0.000	0.000	0.000
58	C	1297	ARG	1	0.869	0.941	22.214	-0.056	-0.056	0.000	0.000	0.000	0.000
59	C	1298	VAL	0	0.002	0.016	27.335	-0.019	-0.019	0.000	0.000	0.000	0.000
60	C	1299	LEU	0	-0.009	0.009	29.570	-0.010	-0.010	0.000	0.000	0.000	0.000
61	C	1300	GLY	0	0.024	0.025	27.372	-0.021	-0.021	0.000	0.000	0.000	0.000
62	C	1301	LEU	0	-0.023	0.003	24.810	-0.033	-0.033	0.000	0.000	0.000	0.000
63	C	1302	LYS	1	0.899	0.947	19.273	0.385	0.385	0.000	0.000	0.000	0.000
64	C	1303	THR	0	0.013	-0.008	19.579	0.030	0.030	0.000	0.000	0.000	0.000
65	C	1304	LEU	0	0.020	0.007	14.303	-0.028	-0.028	0.000	0.000	0.000	0.000
66	C	1305	ALA	0	-0.013	-0.002	14.475	-0.012	-0.012	0.000	0.000	0.000	0.000
67	C	1306	THR	0	-0.012	-0.018	14.966	0.062	0.062	0.000	0.000	0.000	0.000
68	C	1307	HIS	0	-0.011	0.021	15.651	-0.013	-0.013	0.000	0.000	0.000	0.000
69	C	1308	GLY	0	0.072	0.058	12.181	-0.154	-0.154	0.000	0.000	0.000	0.000
70	C	1309	LEU	0	-0.018	-0.027	8.522	0.130	0.130	0.000	0.000	0.000	0.000
71	C	1310	ALA	0	0.004	0.020	12.492	0.050	0.050	0.000	0.000	0.000	0.000
72	C	1311	ALA	0	-0.026	-0.001	15.470	0.068	0.068	0.000	0.000	0.000	0.000
73	C	1312	VAL	0	0.019	0.003	14.781	0.089	0.089	0.000	0.000	0.000	0.000
74	C	1313	ASN	0	-0.053	-0.029	17.766	-0.008	-0.008	0.000	0.000	0.000	0.000
75	C	1314	SER	0	-0.007	0.018	19.851	0.005	0.005	0.000	0.000	0.000	0.000
76	C	1315	VAL	0	-0.033	-0.007	21.869	0.014	0.014	0.000	0.000	0.000	0.000
77	C	1316	PRO	0	0.039	0.021	25.188	-0.007	-0.007	0.000	0.000	0.000	0.000
78	C	1317	TRP	0	0.061	0.029	27.833	0.019	0.019	0.000	0.000	0.000	0.000
79	C	1318	ASP	-1	-0.797	-0.880	30.831	-0.190	-0.190	0.000	0.000	0.000	0.000
80	C	1319	THR	0	0.001	0.008	29.951	0.017	0.017	0.000	0.000	0.000	0.000
81	C	1320	ILE	0	0.031	0.034	28.247	0.019	0.019	0.000	0.000	0.000	0.000
82	C	1321	ALA	0	-0.012	-0.013	32.449	0.016	0.016	0.000	0.000	0.000	0.000
83	C	1322	ASN	0	-0.046	-0.036	35.624	0.014	0.014	0.000	0.000	0.000	0.000
84	C	1323	TYR	0	-0.029	-0.025	34.481	0.012	0.012	0.000	0.000	0.000	0.000
85	C	1324	ALA	0	0.078	0.024	36.242	0.012	0.012	0.000	0.000	0.000	0.000
86	C	1325	LYS	1	0.866	0.942	37.958	0.105	0.105	0.000	0.000	0.000	0.000
87	C	1326	PRO	0	0.013	0.005	40.127	0.004	0.004	0.000	0.000	0.000	0.000
88	C	1327	PHE	0	-0.054	-0.028	38.166	0.008	0.008	0.000	0.000	0.000	0.000
89	C	1328	LEU	0	-0.086	-0.045	39.973	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	1329	ASN	-1	-0.959	-0.955	44.093	-0.052	-0.052	0.000	0.000	0.000	0.000
91	C	1403	HOH	0	-0.015	-0.013	9.807	0.112	0.112	0.000	0.000	0.000	0.000
92	C	1404	HOH	0	-0.003	-0.002	19.034	0.029	0.029	0.000	0.000	0.000	0.000
93	C	1407	HOH	0	-0.041	-0.037	7.815	0.246	0.246	0.000	0.000	0.000	0.000
94	C	1408	HOH	0	-0.020	-0.018	20.481	0.014	0.014	0.000	0.000	0.000	0.000
95	C	1410	HOH	0	0.011	-0.001	12.615	-0.015	-0.015	0.000	0.000	0.000	0.000
96	C	1412	HOH	0	-0.034	-0.030	26.729	-0.005	-0.005	0.000	0.000	0.000	0.000
97	C	1413	HOH	0	0.012	0.007	40.109	0.003	0.003	0.000	0.000	0.000	0.000
98	C	1414	HOH	0	0.017	0.007	23.176	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	1415	HOH	0	0.035	0.022	28.515	0.000	0.000	0.000	0.000	0.000	0.000
100	C	1416	HOH	0	-0.012	-0.016	15.534	0.050	0.050	0.000	0.000	0.000	0.000
101	C	1417	HOH	0	-0.040	-0.026	28.487	-0.010	-0.010	0.000	0.000	0.000	0.000
102	C	1418	HOH	0	0.032	0.020	40.690	0.000	0.000	0.000	0.000	0.000	0.000
103	C	1419	HOH	0	0.001	-0.004	23.906	0.006	0.006	0.000	0.000	0.000	0.000
104	C	1421	HOH	0	-0.011	-0.015	28.481	-0.008	-0.008	0.000	0.000	0.000	0.000
105	C	1424	HOH	0	0.009	0.000	24.205	-0.003	-0.003	0.000	0.000	0.000	0.000
106	C	1425	HOH	0	0.016	-0.009	24.526	-0.012	-0.012	0.000	0.000	0.000	0.000
107	C	1426	HOH	0	0.010	0.004	11.597	0.103	0.103	0.000	0.000	0.000	0.000
108	C	1427	HOH	0	-0.026	-0.027	34.170	-0.002	-0.002	0.000	0.000	0.000	0.000
109	C	1428	HOH	0	-0.056	-0.041	12.893	0.022	0.022	0.000	0.000	0.000	0.000
110	C	1430	HOH	0	0.040	0.032	42.021	-0.002	-0.002	0.000	0.000	0.000	0.000
111	C	1432	HOH	0	0.012	-0.006	8.527	0.141	0.141	0.000	0.000	0.000	0.000
112	C	1433	HOH	0	-0.056	-0.049	32.473	0.003	0.003	0.000	0.000	0.000	0.000
113	C	1434	HOH	0	-0.017	-0.013	22.682	0.011	0.011	0.000	0.000	0.000	0.000
114	C	1435	HOH	0	0.004	-0.007	22.410	0.016	0.016	0.000	0.000	0.000	0.000
115	C	1436	HOH	0	0.020	0.006	24.391	0.013	0.013	0.000	0.000	0.000	0.000
116	C	1437	HOH	0	0.000	-0.003	32.553	-0.004	-0.004	0.000	0.000	0.000	0.000
117	C	1438	HOH	0	-0.016	-0.020	14.057	0.058	0.058	0.000	0.000	0.000	0.000
118	C	1439	HOH	0	-0.046	-0.049	22.234	0.012	0.012	0.000	0.000	0.000	0.000
119	C	1440	HOH	0	0.010	0.003	21.383	0.013	0.013	0.000	0.000	0.000	0.000
120	C	1441	HOH	0	0.011	0.005	25.540	0.007	0.007	0.000	0.000	0.000	0.000
121	C	1442	HOH	0	0.023	0.008	21.021	0.009	0.009	0.000	0.000	0.000	0.000
122	C	1443	HOH	0	-0.049	-0.033	38.618	0.000	0.000	0.000	0.000	0.000	0.000
123	C	1444	HOH	0	0.001	-0.010	10.701	0.130	0.130	0.000	0.000	0.000	0.000
124	C	1446	HOH	0	-0.046	-0.035	30.815	0.005	0.005	0.000	0.000	0.000	0.000
125	C	1447	HOH	0	-0.015	-0.011	24.392	-0.017	-0.017	0.000	0.000	0.000	0.000
126	C	1448	HOH	0	0.050	0.032	33.836	0.002	0.002	0.000	0.000	0.000	0.000
127	C	1450	HOH	0	-0.030	-0.031	30.057	0.003	0.003	0.000	0.000	0.000	0.000
128	C	1451	HOH	0	-0.065	-0.057	11.530	-0.091	-0.091	0.000	0.000	0.000	0.000
129	C	1453	HOH	0	-0.005	-0.009	25.879	0.006	0.006	0.000	0.000	0.000	0.000
130	C	1454	HOH	0	0.024	0.015	31.032	-0.006	-0.006	0.000	0.000	0.000	0.000
131	C	1455	HOH	0	-0.022	-0.025	23.251	-0.013	-0.013	0.000	0.000	0.000	0.000
132	C	1456	HOH	0	-0.006	0.000	22.531	0.014	0.014	0.000	0.000	0.000	0.000
133	C	1457	HOH	0	0.005	0.001	34.426	-0.003	-0.003	0.000	0.000	0.000	0.000
134	C	1458	HOH	0	-0.003	-0.010	24.903	-0.008	-0.008	0.000	0.000	0.000	0.000
135	C	1460	HOH	0	-0.054	-0.038	24.201	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	1462	HOH	0	0.032	0.024	18.878	0.013	0.013	0.000	0.000	0.000	0.000
137	C	1464	HOH	0	-0.019	-0.014	27.347	0.007	0.007	0.000	0.000	0.000	0.000
138	C	1465	HOH	0	-0.067	-0.041	11.790	0.006	0.006	0.000	0.000	0.000	0.000

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