FMO DATABASE

FMODB ID: K33Q3

Calculation Name: 7T9W-M-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7T9W

Chain ID: M

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	143
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-687951.715715
FMO2-HF: Nuclear repulsion	649961.654652
FMO2-HF: Total energy	-37990.061063
FMO2-MP2: Total energy	-38100.317138

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(M:1239:ILE)

Summations of interaction energy for fragment #1(M:1239:ILE)

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.
-1.872	0.651	0.123	-1.021	-1.626	-0.003

Interaction energy analysis for fragmet #1(M:1239:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.023

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	M	1241	LYS	1	0.851	0.943	3.134	-0.321	2.074	0.124	-1.013	-1.507	-0.003
4	M	1242	ASP	-1	-0.800	-0.877	4.625	-0.247	-0.119	-0.001	-0.008	-0.119	0.000
5	M	1243	VAL	0	-0.009	-0.014	7.263	-0.024	-0.024	0.000	0.000	0.000	0.000
6	M	1244	LEU	0	0.027	0.021	10.582	0.074	0.074	0.000	0.000	0.000	0.000
7	M	1245	GLU	-1	-0.839	-0.895	13.958	-0.071	-0.071	0.000	0.000	0.000	0.000
8	M	1246	CYS	0	-0.075	-0.045	17.070	0.003	0.003	0.000	0.000	0.000	0.000
9	M	1247	ASN	0	-0.005	-0.007	19.768	-0.005	-0.005	0.000	0.000	0.000	0.000
10	M	1248	VAL	0	0.014	0.014	18.208	0.009	0.009	0.000	0.000	0.000	0.000
11	M	1249	LYS	1	0.953	0.958	21.614	0.114	0.114	0.000	0.000	0.000	0.000
12	M	1250	THR	0	-0.041	-0.024	19.887	0.016	0.016	0.000	0.000	0.000	0.000
13	M	1251	THR	0	0.022	0.014	14.640	-0.005	-0.005	0.000	0.000	0.000	0.000
14	M	1252	GLU	-1	-0.737	-0.791	15.697	-0.289	-0.289	0.000	0.000	0.000	0.000
15	M	1253	VAL	0	0.003	0.010	10.219	-0.033	-0.033	0.000	0.000	0.000	0.000
16	M	1254	VAL	0	-0.024	-0.006	12.149	0.072	0.072	0.000	0.000	0.000	0.000
17	M	1255	GLY	0	0.008	0.017	11.732	-0.014	-0.014	0.000	0.000	0.000	0.000
18	M	1256	ASP	-1	-0.875	-0.935	6.495	-1.464	-1.464	0.000	0.000	0.000	0.000
19	M	1257	ILE	0	-0.019	-0.005	6.622	-0.258	-0.258	0.000	0.000	0.000	0.000
20	M	1258	ILE	0	-0.025	-0.018	8.489	0.021	0.021	0.000	0.000	0.000	0.000
21	M	1259	LEU	0	0.002	0.003	11.079	0.062	0.062	0.000	0.000	0.000	0.000
22	M	1260	LYS	1	0.882	0.911	14.544	0.067	0.067	0.000	0.000	0.000	0.000
23	M	1261	PRO	0	-0.034	-0.003	16.193	0.016	0.016	0.000	0.000	0.000	0.000
24	M	1262	ALA	0	0.041	0.025	19.968	0.019	0.019	0.000	0.000	0.000	0.000
25	M	1263	ASN	0	-0.040	-0.022	21.736	-0.003	-0.003	0.000	0.000	0.000	0.000
26	M	1264	ASN	0	-0.029	-0.016	25.006	-0.003	-0.003	0.000	0.000	0.000	0.000
27	M	1265	SER	0	0.039	0.030	20.977	0.009	0.009	0.000	0.000	0.000	0.000
28	M	1266	LEU	0	-0.002	0.010	19.065	0.006	0.006	0.000	0.000	0.000	0.000
29	M	1267	LYS	1	0.985	0.983	22.212	0.080	0.080	0.000	0.000	0.000	0.000
30	M	1268	ILE	0	0.017	0.021	19.005	-0.006	-0.006	0.000	0.000	0.000	0.000
31	M	1269	THR	0	0.017	0.027	22.463	0.016	0.016	0.000	0.000	0.000	0.000
32	M	1270	GLU	-1	-0.769	-0.847	22.065	-0.240	-0.240	0.000	0.000	0.000	0.000
33	M	1271	GLU	-1	-0.756	-0.830	22.934	-0.211	-0.211	0.000	0.000	0.000	0.000
34	M	1272	VAL	0	0.005	0.017	25.437	0.012	0.012	0.000	0.000	0.000	0.000
35	M	1273	GLY	0	0.019	0.008	27.651	0.000	0.000	0.000	0.000	0.000	0.000
36	M	1274	HIS	0	0.039	0.034	31.347	-0.003	-0.003	0.000	0.000	0.000	0.000
37	M	1275	THR	0	0.016	-0.013	33.891	0.005	0.005	0.000	0.000	0.000	0.000
38	M	1276	ASP	-1	-0.782	-0.845	29.135	-0.121	-0.121	0.000	0.000	0.000	0.000
39	M	1277	LEU	0	0.007	0.003	29.404	0.001	0.001	0.000	0.000	0.000	0.000
40	M	1278	MET	0	-0.011	0.010	32.308	0.003	0.003	0.000	0.000	0.000	0.000
41	M	1279	ALA	0	0.010	0.003	33.073	0.005	0.005	0.000	0.000	0.000	0.000
42	M	1280	ALA	0	0.016	0.011	30.391	0.003	0.003	0.000	0.000	0.000	0.000
43	M	1281	TYR	0	-0.013	-0.018	32.310	0.003	0.003	0.000	0.000	0.000	0.000
44	M	1282	VAL	0	-0.046	-0.028	35.221	0.004	0.004	0.000	0.000	0.000	0.000
45	M	1283	ASP	-1	-0.918	-0.952	33.432	-0.064	-0.064	0.000	0.000	0.000	0.000
46	M	1284	ASN	0	-0.132	-0.051	33.547	0.003	0.003	0.000	0.000	0.000	0.000
47	M	1285	SER	0	-0.004	0.008	29.228	0.003	0.003	0.000	0.000	0.000	0.000
48	M	1286	SER	0	-0.006	-0.006	25.613	-0.006	-0.006	0.000	0.000	0.000	0.000
49	M	1287	LEU	0	-0.019	-0.023	25.240	0.001	0.001	0.000	0.000	0.000	0.000
50	M	1288	THR	0	0.035	0.015	19.035	-0.010	-0.010	0.000	0.000	0.000	0.000
51	M	1289	ILE	0	-0.012	0.004	21.209	0.002	0.002	0.000	0.000	0.000	0.000
52	M	1290	LYS	1	0.758	0.863	17.812	0.220	0.220	0.000	0.000	0.000	0.000
53	M	1291	LYS	1	0.866	0.928	18.044	0.284	0.284	0.000	0.000	0.000	0.000
54	M	1292	PRO	0	0.013	0.036	19.152	0.025	0.025	0.000	0.000	0.000	0.000
55	M	1293	ASN	0	0.019	0.009	22.170	-0.004	-0.004	0.000	0.000	0.000	0.000
56	M	1294	GLU	-1	-0.785	-0.871	25.757	-0.128	-0.128	0.000	0.000	0.000	0.000
57	M	1295	LEU	0	0.037	0.027	28.397	0.002	0.002	0.000	0.000	0.000	0.000
58	M	1296	SER	0	0.017	-0.005	24.123	-0.005	-0.005	0.000	0.000	0.000	0.000
59	M	1297	ARG	1	0.831	0.909	20.644	0.235	0.235	0.000	0.000	0.000	0.000
60	M	1298	VAL	0	-0.008	0.016	25.618	0.002	0.002	0.000	0.000	0.000	0.000
61	M	1299	LEU	0	-0.013	-0.001	28.396	0.007	0.007	0.000	0.000	0.000	0.000
62	M	1300	GLY	0	-0.030	-0.008	25.264	0.003	0.003	0.000	0.000	0.000	0.000
63	M	1301	LEU	0	-0.029	-0.018	23.835	-0.005	-0.005	0.000	0.000	0.000	0.000
64	M	1302	LYS	1	0.885	0.943	18.224	0.179	0.179	0.000	0.000	0.000	0.000
65	M	1303	THR	0	0.007	0.000	18.352	0.009	0.009	0.000	0.000	0.000	0.000
66	M	1304	LEU	0	0.025	0.002	14.739	-0.026	-0.026	0.000	0.000	0.000	0.000
67	M	1305	ALA	0	-0.005	0.003	13.634	-0.071	-0.071	0.000	0.000	0.000	0.000
68	M	1306	THR	0	-0.022	-0.021	13.552	-0.048	-0.048	0.000	0.000	0.000	0.000
69	M	1307	HIS	0	0.012	0.037	13.791	-0.013	-0.013	0.000	0.000	0.000	0.000
70	M	1308	GLY	0	0.060	0.048	11.281	-0.006	-0.006	0.000	0.000	0.000	0.000
71	M	1309	LEU	0	0.014	-0.013	10.648	0.069	0.069	0.000	0.000	0.000	0.000
72	M	1310	ALA	0	-0.027	-0.006	13.267	0.054	0.054	0.000	0.000	0.000	0.000
73	M	1311	ALA	0	-0.047	-0.017	15.694	0.033	0.033	0.000	0.000	0.000	0.000
74	M	1312	VAL	0	0.015	0.009	16.236	0.018	0.018	0.000	0.000	0.000	0.000
75	M	1313	ASN	0	-0.057	-0.033	18.775	0.011	0.011	0.000	0.000	0.000	0.000
76	M	1314	SER	0	-0.021	0.002	20.194	0.010	0.010	0.000	0.000	0.000	0.000
77	M	1315	VAL	0	-0.013	-0.005	22.317	0.003	0.003	0.000	0.000	0.000	0.000
78	M	1316	PRO	0	0.030	0.008	25.356	0.009	0.009	0.000	0.000	0.000	0.000
79	M	1317	TRP	0	0.076	0.033	27.913	-0.002	-0.002	0.000	0.000	0.000	0.000
80	M	1318	ASP	-1	-0.838	-0.907	31.229	-0.073	-0.073	0.000	0.000	0.000	0.000
81	M	1319	THR	0	-0.042	-0.017	29.067	0.004	0.004	0.000	0.000	0.000	0.000
82	M	1320	ILE	0	0.018	0.027	28.825	0.000	0.000	0.000	0.000	0.000	0.000
83	M	1321	ALA	0	0.015	0.002	32.649	0.003	0.003	0.000	0.000	0.000	0.000
84	M	1322	ASN	0	-0.085	-0.054	35.136	0.007	0.007	0.000	0.000	0.000	0.000
85	M	1323	TYR	0	-0.042	-0.043	33.961	0.000	0.000	0.000	0.000	0.000	0.000
86	M	1324	ALA	0	0.051	0.000	36.037	0.002	0.002	0.000	0.000	0.000	0.000
87	M	1325	LYS	1	0.951	0.994	38.183	0.056	0.056	0.000	0.000	0.000	0.000
88	M	1326	PRO	0	-0.055	-0.031	39.792	0.003	0.003	0.000	0.000	0.000	0.000
89	M	1327	PHE	0	-0.036	-0.016	37.971	0.001	0.001	0.000	0.000	0.000	0.000
90	M	1328	LEU	-1	-0.942	-0.938	41.141	-0.049	-0.049	0.000	0.000	0.000	0.000
91	M	1401	HOH	0	-0.062	-0.057	27.188	0.002	0.002	0.000	0.000	0.000	0.000
92	M	1405	HOH	0	-0.040	-0.041	23.779	-0.006	-0.006	0.000	0.000	0.000	0.000
93	M	1406	HOH	0	-0.018	-0.018	17.587	0.000	0.000	0.000	0.000	0.000	0.000
94	M	1407	HOH	0	-0.048	-0.046	33.102	0.001	0.001	0.000	0.000	0.000	0.000
95	M	1411	HOH	0	-0.017	-0.019	30.896	0.003	0.003	0.000	0.000	0.000	0.000
96	M	1413	HOH	0	-0.060	-0.057	20.129	0.003	0.003	0.000	0.000	0.000	0.000
97	M	1415	HOH	0	-0.041	-0.039	16.286	0.007	0.007	0.000	0.000	0.000	0.000
98	M	1417	HOH	0	-0.044	-0.034	33.475	-0.001	-0.001	0.000	0.000	0.000	0.000
99	M	1419	HOH	0	-0.055	-0.038	21.748	-0.005	-0.005	0.000	0.000	0.000	0.000
100	M	1420	HOH	0	-0.019	-0.021	20.632	0.005	0.005	0.000	0.000	0.000	0.000
101	M	1421	HOH	0	0.007	-0.012	23.814	0.004	0.004	0.000	0.000	0.000	0.000
102	M	1422	HOH	0	-0.046	-0.039	42.854	-0.001	-0.001	0.000	0.000	0.000	0.000
103	M	1423	HOH	0	-0.007	-0.013	19.209	0.000	0.000	0.000	0.000	0.000	0.000
104	M	1424	HOH	0	-0.030	-0.030	28.219	0.000	0.000	0.000	0.000	0.000	0.000
105	M	1425	HOH	0	-0.062	-0.040	33.589	0.001	0.001	0.000	0.000	0.000	0.000
106	M	1427	HOH	0	-0.027	-0.021	11.048	0.033	0.033	0.000	0.000	0.000	0.000
107	M	1428	HOH	0	0.014	0.005	24.152	-0.004	-0.004	0.000	0.000	0.000	0.000
108	M	1431	HOH	0	0.006	-0.002	11.394	-0.044	-0.044	0.000	0.000	0.000	0.000
109	M	1433	HOH	0	0.011	-0.008	8.880	0.051	0.051	0.000	0.000	0.000	0.000
110	M	1434	HOH	0	-0.014	-0.007	24.578	-0.006	-0.006	0.000	0.000	0.000	0.000
111	M	1435	HOH	0	0.000	0.000	22.069	-0.007	-0.007	0.000	0.000	0.000	0.000
112	M	1436	HOH	0	-0.003	-0.012	22.278	0.006	0.006	0.000	0.000	0.000	0.000
113	M	1437	HOH	0	0.034	0.024	21.734	-0.006	-0.006	0.000	0.000	0.000	0.000
114	M	1438	HOH	0	-0.027	-0.022	12.757	0.023	0.023	0.000	0.000	0.000	0.000
115	M	1439	HOH	0	0.018	0.014	21.892	-0.006	-0.006	0.000	0.000	0.000	0.000
116	M	1440	HOH	0	-0.001	-0.007	23.877	-0.002	-0.002	0.000	0.000	0.000	0.000
117	M	1442	HOH	0	0.007	0.004	14.617	-0.007	-0.007	0.000	0.000	0.000	0.000
118	M	1443	HOH	0	-0.001	0.001	25.620	0.005	0.005	0.000	0.000	0.000	0.000
119	M	1444	HOH	0	-0.021	-0.023	27.829	0.003	0.003	0.000	0.000	0.000	0.000
120	M	1445	HOH	0	0.059	0.035	29.478	-0.002	-0.002	0.000	0.000	0.000	0.000
121	M	1446	HOH	0	-0.009	-0.026	22.757	-0.009	-0.009	0.000	0.000	0.000	0.000
122	M	1447	HOH	0	-0.063	-0.053	26.943	0.004	0.004	0.000	0.000	0.000	0.000
123	M	1448	HOH	0	-0.002	-0.003	24.382	0.000	0.000	0.000	0.000	0.000	0.000
124	M	1449	HOH	0	-0.011	-0.013	33.131	0.003	0.003	0.000	0.000	0.000	0.000
125	M	1451	HOH	0	-0.007	-0.013	19.402	-0.005	-0.005	0.000	0.000	0.000	0.000
126	M	1452	HOH	0	0.010	0.001	15.869	-0.023	-0.023	0.000	0.000	0.000	0.000
127	M	1453	HOH	0	-0.068	-0.046	33.524	0.002	0.002	0.000	0.000	0.000	0.000
128	M	1454	HOH	0	0.048	0.035	33.442	0.000	0.000	0.000	0.000	0.000	0.000
129	M	1455	HOH	0	0.059	0.033	32.850	0.002	0.002	0.000	0.000	0.000	0.000
130	M	1456	HOH	0	0.000	-0.004	17.286	-0.001	-0.001	0.000	0.000	0.000	0.000
131	M	1457	HOH	0	-0.008	-0.015	27.069	-0.005	-0.005	0.000	0.000	0.000	0.000
132	M	1459	HOH	0	0.001	-0.002	21.911	-0.003	-0.003	0.000	0.000	0.000	0.000
133	M	1460	HOH	0	0.005	-0.001	29.888	0.000	0.000	0.000	0.000	0.000	0.000
134	M	1461	HOH	0	0.010	-0.003	17.817	-0.010	-0.010	0.000	0.000	0.000	0.000
135	M	1462	HOH	0	-0.020	-0.023	9.936	0.018	0.018	0.000	0.000	0.000	0.000
136	M	1463	HOH	0	-0.031	-0.032	22.754	-0.004	-0.004	0.000	0.000	0.000	0.000
137	M	1464	HOH	0	-0.038	-0.035	9.772	0.053	0.053	0.000	0.000	0.000	0.000
138	M	1466	HOH	0	-0.020	-0.005	23.397	0.000	0.000	0.000	0.000	0.000	0.000
139	M	1468	HOH	0	0.003	-0.001	18.649	0.008	0.008	0.000	0.000	0.000	0.000
140	M	1469	HOH	0	0.031	0.019	16.452	0.009	0.009	0.000	0.000	0.000	0.000
141	M	1471	HOH	0	-0.002	-0.004	20.511	0.009	0.009	0.000	0.000	0.000	0.000
142	M	1474	HOH	0	0.026	0.010	19.159	-0.007	-0.007	0.000	0.000	0.000	0.000
143	M	1481	HOH	0	0.009	0.005	20.102	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(M:1239:ILE)