FMO DATABASE

FMODB ID: LJJR9

Calculation Name: 7T9W-E-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7T9W

Chain ID: E

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	132
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-657203.252846
FMO2-HF: Nuclear repulsion	620336.539654
FMO2-HF: Total energy	-36866.713192
FMO2-MP2: Total energy	-36973.857593

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(E:1240:GLN)

Summations of interaction energy for fragment #1(E: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.
-4.885	-0.925	0.931	-2.021	-2.87	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.008

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	E	1242	ASP	-1	-0.867	-0.907	2.913	-6.790	-2.966	0.933	-2.005	-2.751	0.001
4	E	1243	VAL	0	-0.009	-0.017	3.925	0.767	0.887	-0.001	-0.013	-0.107	0.000
5	E	1244	LEU	0	0.007	0.007	6.436	0.325	0.325	0.000	0.000	0.000	0.000
6	E	1245	GLU	-1	-0.858	-0.916	10.040	-0.952	-0.952	0.000	0.000	0.000	0.000
7	E	1246	CYS	0	-0.052	-0.025	12.783	0.112	0.112	0.000	0.000	0.000	0.000
8	E	1247	ASN	0	0.035	0.014	15.934	-0.024	-0.024	0.000	0.000	0.000	0.000
9	E	1248	VAL	0	0.075	0.040	15.287	0.054	0.054	0.000	0.000	0.000	0.000
10	E	1249	LYS	1	0.929	0.950	18.497	0.317	0.317	0.000	0.000	0.000	0.000
11	E	1250	THR	0	0.009	0.011	17.199	0.022	0.022	0.000	0.000	0.000	0.000
12	E	1251	THR	0	0.005	0.002	10.828	-0.023	-0.023	0.000	0.000	0.000	0.000
13	E	1252	GLU	-1	-0.801	-0.863	12.670	-0.313	-0.313	0.000	0.000	0.000	0.000
14	E	1253	VAL	0	0.004	-0.004	7.954	-0.153	-0.153	0.000	0.000	0.000	0.000
15	E	1254	VAL	0	-0.032	-0.026	10.629	0.160	0.160	0.000	0.000	0.000	0.000
16	E	1255	GLY	0	0.034	0.034	11.411	-0.057	-0.057	0.000	0.000	0.000	0.000
17	E	1256	ASP	-1	-0.890	-0.946	7.787	-0.211	-0.211	0.000	0.000	0.000	0.000
18	E	1257	ILE	0	-0.034	-0.017	6.913	-0.125	-0.125	0.000	0.000	0.000	0.000
19	E	1258	ILE	0	-0.046	-0.028	6.086	0.180	0.180	0.000	0.000	0.000	0.000
20	E	1259	LEU	0	-0.013	-0.004	8.856	-0.182	-0.182	0.000	0.000	0.000	0.000
21	E	1260	LYS	1	0.896	0.927	10.396	1.164	1.164	0.000	0.000	0.000	0.000
22	E	1261	PRO	0	-0.051	-0.005	12.474	0.033	0.033	0.000	0.000	0.000	0.000
23	E	1262	ALA	0	0.067	0.041	15.402	-0.031	-0.031	0.000	0.000	0.000	0.000
24	E	1263	ASN	0	-0.015	0.001	17.290	0.023	0.023	0.000	0.000	0.000	0.000
25	E	1264	ASN	0	-0.026	-0.021	19.813	0.050	0.050	0.000	0.000	0.000	0.000
26	E	1265	SER	0	0.007	0.018	16.774	-0.014	-0.014	0.000	0.000	0.000	0.000
27	E	1266	LEU	0	0.042	0.029	15.623	0.054	0.054	0.000	0.000	0.000	0.000
28	E	1267	LYS	1	0.917	0.962	18.573	0.291	0.291	0.000	0.000	0.000	0.000
29	E	1268	ILE	0	0.005	0.014	15.928	0.001	0.001	0.000	0.000	0.000	0.000
30	E	1269	THR	0	0.015	0.026	19.746	0.026	0.026	0.000	0.000	0.000	0.000
31	E	1270	GLU	-1	-0.780	-0.851	20.790	-0.296	-0.296	0.000	0.000	0.000	0.000
32	E	1271	GLU	-1	-0.796	-0.862	21.864	-0.142	-0.142	0.000	0.000	0.000	0.000
33	E	1272	VAL	0	-0.030	0.000	24.465	0.002	0.002	0.000	0.000	0.000	0.000
34	E	1273	GLY	0	0.088	0.032	26.201	0.011	0.011	0.000	0.000	0.000	0.000
35	E	1274	HIS	0	0.067	0.058	29.922	-0.003	-0.003	0.000	0.000	0.000	0.000
36	E	1275	THR	0	0.011	-0.006	31.812	0.004	0.004	0.000	0.000	0.000	0.000
37	E	1276	ASP	-1	-0.776	-0.844	26.965	-0.166	-0.166	0.000	0.000	0.000	0.000
38	E	1277	LEU	0	0.012	0.001	27.890	-0.004	-0.004	0.000	0.000	0.000	0.000
39	E	1278	MET	0	-0.011	-0.002	30.297	0.002	0.002	0.000	0.000	0.000	0.000
40	E	1279	ALA	0	-0.009	-0.008	30.427	0.003	0.003	0.000	0.000	0.000	0.000
41	E	1280	ALA	0	0.006	0.016	27.966	-0.004	-0.004	0.000	0.000	0.000	0.000
42	E	1281	TYR	0	0.007	-0.016	29.652	0.001	0.001	0.000	0.000	0.000	0.000
43	E	1282	VAL	0	-0.036	-0.014	32.689	0.004	0.004	0.000	0.000	0.000	0.000
44	E	1283	ASP	-1	-0.921	-0.958	30.091	-0.142	-0.142	0.000	0.000	0.000	0.000
45	E	1284	ASN	0	-0.106	-0.040	30.502	0.002	0.002	0.000	0.000	0.000	0.000
46	E	1285	SER	0	-0.009	0.007	26.077	-0.009	-0.009	0.000	0.000	0.000	0.000
47	E	1286	SER	0	0.012	-0.011	22.985	0.005	0.005	0.000	0.000	0.000	0.000
48	E	1287	LEU	0	-0.031	-0.019	22.768	-0.008	-0.008	0.000	0.000	0.000	0.000
49	E	1288	THR	0	0.022	0.010	16.233	-0.012	-0.012	0.000	0.000	0.000	0.000
50	E	1289	ILE	0	-0.011	0.002	19.331	-0.019	-0.019	0.000	0.000	0.000	0.000
51	E	1290	LYS	1	0.814	0.893	16.419	0.337	0.337	0.000	0.000	0.000	0.000
52	E	1291	LYS	1	0.878	0.949	16.892	0.316	0.316	0.000	0.000	0.000	0.000
53	E	1292	PRO	0	0.013	0.030	19.633	0.010	0.010	0.000	0.000	0.000	0.000
54	E	1293	ASN	0	0.013	-0.004	22.530	0.003	0.003	0.000	0.000	0.000	0.000
55	E	1294	GLU	-1	-0.829	-0.909	26.285	-0.040	-0.040	0.000	0.000	0.000	0.000
56	E	1295	LEU	0	0.024	0.015	29.022	0.006	0.006	0.000	0.000	0.000	0.000
57	E	1296	SER	0	0.002	-0.013	23.846	0.002	0.002	0.000	0.000	0.000	0.000
58	E	1297	ARG	1	0.897	0.952	21.843	0.059	0.059	0.000	0.000	0.000	0.000
59	E	1298	VAL	0	0.025	0.020	26.646	0.010	0.010	0.000	0.000	0.000	0.000
60	E	1299	LEU	0	-0.025	0.000	27.832	0.006	0.006	0.000	0.000	0.000	0.000
61	E	1300	GLY	0	-0.015	0.011	25.786	0.000	0.000	0.000	0.000	0.000	0.000
62	E	1301	LEU	0	-0.030	-0.006	23.076	-0.001	-0.001	0.000	0.000	0.000	0.000
63	E	1302	LYS	1	0.923	0.964	17.623	0.061	0.061	0.000	0.000	0.000	0.000
64	E	1303	THR	0	0.020	0.016	18.140	-0.031	-0.031	0.000	0.000	0.000	0.000
65	E	1304	LEU	0	0.010	0.001	12.811	0.015	0.015	0.000	0.000	0.000	0.000
66	E	1305	ALA	0	-0.027	-0.010	13.317	-0.010	-0.010	0.000	0.000	0.000	0.000
67	E	1306	THR	0	-0.070	-0.031	14.954	0.032	0.032	0.000	0.000	0.000	0.000
68	E	1307	HIS	0	0.057	0.015	14.701	0.032	0.032	0.000	0.000	0.000	0.000
69	E	1308	GLY	0	0.050	0.044	10.720	0.060	0.060	0.000	0.000	0.000	0.000
70	E	1309	LEU	0	0.041	-0.009	7.429	-0.021	-0.021	0.000	0.000	0.000	0.000
71	E	1310	ALA	0	-0.039	-0.002	10.939	0.000	0.000	0.000	0.000	0.000	0.000
72	E	1311	ALA	0	-0.019	-0.016	14.012	0.025	0.025	0.000	0.000	0.000	0.000
73	E	1312	VAL	0	0.011	0.005	13.175	-0.001	-0.001	0.000	0.000	0.000	0.000
74	E	1313	ASN	0	-0.050	-0.028	16.102	0.032	0.032	0.000	0.000	0.000	0.000
75	E	1314	SER	0	-0.045	0.002	18.123	0.037	0.037	0.000	0.000	0.000	0.000
76	E	1315	VAL	0	0.005	0.020	20.087	0.030	0.030	0.000	0.000	0.000	0.000
77	E	1316	PRO	0	0.040	0.022	23.449	-0.006	-0.006	0.000	0.000	0.000	0.000
78	E	1317	TRP	0	0.062	0.019	26.060	-0.003	-0.003	0.000	0.000	0.000	0.000
79	E	1318	ASP	-1	-0.850	-0.925	28.919	-0.051	-0.051	0.000	0.000	0.000	0.000
80	E	1319	THR	0	-0.017	-0.026	28.337	0.003	0.003	0.000	0.000	0.000	0.000
81	E	1320	ILE	0	-0.020	0.006	27.237	0.001	0.001	0.000	0.000	0.000	0.000
82	E	1321	ALA	0	0.051	0.029	30.781	0.002	0.002	0.000	0.000	0.000	0.000
83	E	1322	ASN	0	-0.078	-0.051	33.694	0.006	0.006	0.000	0.000	0.000	0.000
84	E	1323	TYR	0	-0.016	-0.035	32.604	0.004	0.004	0.000	0.000	0.000	0.000
85	E	1324	ALA	0	0.037	0.003	34.579	0.001	0.001	0.000	0.000	0.000	0.000
86	E	1325	LYS	1	0.857	0.944	36.376	0.048	0.048	0.000	0.000	0.000	0.000
87	E	1326	PRO	0	-0.041	-0.022	38.758	0.001	0.001	0.000	0.000	0.000	0.000
88	E	1327	PHE	0	-0.057	-0.031	36.636	0.001	0.001	0.000	0.000	0.000	0.000
89	E	1328	LEU	-1	-0.862	-0.884	38.519	-0.056	-0.056	0.000	0.000	0.000	0.000
90	E	1402	HOH	0	-0.013	-0.008	28.596	-0.002	-0.002	0.000	0.000	0.000	0.000
91	E	1403	HOH	0	-0.008	-0.019	4.847	0.364	0.380	-0.001	-0.003	-0.012	0.000
92	E	1404	HOH	0	-0.055	-0.051	21.431	-0.002	-0.002	0.000	0.000	0.000	0.000
93	E	1405	HOH	0	-0.030	-0.021	34.098	0.000	0.000	0.000	0.000	0.000	0.000
94	E	1406	HOH	0	-0.026	-0.031	24.818	-0.007	-0.007	0.000	0.000	0.000	0.000
95	E	1407	HOH	0	0.018	-0.001	11.580	-0.030	-0.030	0.000	0.000	0.000	0.000
96	E	1408	HOH	0	-0.022	-0.025	18.796	-0.002	-0.002	0.000	0.000	0.000	0.000
97	E	1409	HOH	0	-0.017	-0.016	34.266	-0.001	-0.001	0.000	0.000	0.000	0.000
98	E	1410	HOH	0	0.008	-0.012	23.337	0.000	0.000	0.000	0.000	0.000	0.000
99	E	1411	HOH	0	0.010	-0.001	21.237	0.006	0.006	0.000	0.000	0.000	0.000
100	E	1412	HOH	0	-0.016	-0.020	13.221	-0.027	-0.027	0.000	0.000	0.000	0.000
101	E	1413	HOH	0	-0.033	-0.032	26.888	-0.004	-0.004	0.000	0.000	0.000	0.000
102	E	1414	HOH	0	0.005	0.004	21.870	0.007	0.007	0.000	0.000	0.000	0.000
103	E	1416	HOH	0	-0.031	-0.033	27.747	0.002	0.002	0.000	0.000	0.000	0.000
104	E	1417	HOH	0	-0.041	-0.033	14.345	0.000	0.000	0.000	0.000	0.000	0.000
105	E	1418	HOH	0	-0.076	-0.050	34.944	0.001	0.001	0.000	0.000	0.000	0.000
106	E	1420	HOH	0	-0.034	-0.031	19.446	0.022	0.022	0.000	0.000	0.000	0.000
107	E	1421	HOH	0	0.033	0.019	13.411	-0.027	-0.027	0.000	0.000	0.000	0.000
108	E	1422	HOH	0	-0.015	-0.009	25.444	-0.002	-0.002	0.000	0.000	0.000	0.000
109	E	1423	HOH	0	-0.002	-0.004	22.505	0.004	0.004	0.000	0.000	0.000	0.000
110	E	1425	HOH	0	-0.026	-0.022	20.650	-0.002	-0.002	0.000	0.000	0.000	0.000
111	E	1426	HOH	0	-0.007	-0.014	20.963	0.006	0.006	0.000	0.000	0.000	0.000
112	E	1427	HOH	0	0.006	0.005	27.405	-0.001	-0.001	0.000	0.000	0.000	0.000
113	E	1429	HOH	0	0.032	0.019	30.043	0.000	0.000	0.000	0.000	0.000	0.000
114	E	1430	HOH	0	-0.006	-0.007	23.709	-0.010	-0.010	0.000	0.000	0.000	0.000
115	E	1431	HOH	0	-0.009	-0.013	15.058	-0.028	-0.028	0.000	0.000	0.000	0.000
116	E	1432	HOH	0	-0.066	-0.044	46.246	0.001	0.001	0.000	0.000	0.000	0.000
117	E	1433	HOH	0	-0.059	-0.045	22.848	-0.004	-0.004	0.000	0.000	0.000	0.000
118	E	1434	HOH	0	0.003	-0.013	19.346	-0.016	-0.016	0.000	0.000	0.000	0.000
119	E	1435	HOH	0	0.009	0.004	32.194	0.002	0.002	0.000	0.000	0.000	0.000
120	E	1436	HOH	0	0.017	0.016	33.144	0.002	0.002	0.000	0.000	0.000	0.000
121	E	1437	HOH	0	-0.038	-0.041	28.929	0.004	0.004	0.000	0.000	0.000	0.000
122	E	1438	HOH	0	-0.006	-0.010	22.792	0.004	0.004	0.000	0.000	0.000	0.000
123	E	1439	HOH	0	0.016	0.009	16.814	0.010	0.010	0.000	0.000	0.000	0.000
124	E	1440	HOH	0	-0.023	-0.013	34.895	0.001	0.001	0.000	0.000	0.000	0.000
125	E	1441	HOH	0	-0.015	-0.019	25.253	-0.009	-0.009	0.000	0.000	0.000	0.000
126	E	1442	HOH	0	-0.016	-0.019	23.235	-0.004	-0.004	0.000	0.000	0.000	0.000
127	E	1443	HOH	0	-0.038	-0.032	23.056	0.003	0.003	0.000	0.000	0.000	0.000
128	E	1444	HOH	0	0.006	0.000	27.230	0.001	0.001	0.000	0.000	0.000	0.000
129	E	1445	HOH	0	-0.021	-0.021	24.124	-0.008	-0.008	0.000	0.000	0.000	0.000
130	E	1446	HOH	0	0.005	0.002	28.746	0.001	0.001	0.000	0.000	0.000	0.000
131	E	1447	HOH	0	-0.042	-0.030	48.519	0.001	0.001	0.000	0.000	0.000	0.000
132	E	1448	HOH	0	0.000	0.000	17.405	0.006	0.006	0.000	0.000	0.000	0.000

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