FMO DATABASE

FMODB ID: 9GGQ2

Calculation Name: 7T9W-P-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7T9W

Chain ID: P

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	145
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-678752.843817
FMO2-HF: Nuclear repulsion	640936.828436
FMO2-HF: Total energy	-37816.015381
FMO2-MP2: Total energy	-37925.540393

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(P:1241:LYS)

Summations of interaction energy for fragment #1(P:1241:LYS)

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.
-96.254	-84.785	11.037	-8.508	-13.996	-0.081

Interaction energy analysis for fragmet #1(P:1241:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.919 / q_NPA : 0.968

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	P	1243	VAL	0	-0.030	-0.023	3.204	-6.698	-3.654	0.063	-1.594	-1.513	0.002
4	P	1244	LEU	0	0.029	0.027	5.683	3.334	3.334	0.000	0.000	0.000	0.000
5	P	1245	GLU	-1	-0.804	-0.861	8.915	-20.838	-20.838	0.000	0.000	0.000	0.000
6	P	1246	CYS	0	-0.055	-0.004	11.316	0.888	0.888	0.000	0.000	0.000	0.000
7	P	1247	ASN	0	0.043	0.022	14.068	-0.474	-0.474	0.000	0.000	0.000	0.000
8	P	1248	VAL	0	0.002	0.015	11.699	1.002	1.002	0.000	0.000	0.000	0.000
9	P	1249	LYS	1	0.974	0.973	15.067	15.531	15.531	0.000	0.000	0.000	0.000
10	P	1250	THR	0	0.023	0.012	13.791	0.519	0.519	0.000	0.000	0.000	0.000
11	P	1251	THR	0	0.034	0.013	8.263	-0.243	-0.243	0.000	0.000	0.000	0.000
12	P	1252	GLU	-1	-0.769	-0.841	8.279	-27.590	-27.590	0.000	0.000	0.000	0.000
13	P	1253	VAL	0	-0.002	-0.001	2.191	-5.753	-5.983	2.695	-0.751	-1.713	-0.009
14	P	1254	VAL	0	-0.030	-0.017	4.255	5.456	5.585	-0.001	-0.013	-0.114	0.000
15	P	1255	GLY	0	0.052	0.032	4.415	-1.002	-0.827	-0.001	-0.067	-0.107	0.000
16	P	1256	ASP	-1	-0.891	-0.946	2.393	-91.531	-89.079	4.081	-2.964	-3.569	-0.037
17	P	1257	ILE	0	-0.053	-0.021	2.732	-8.030	-4.108	2.369	-2.161	-4.131	-0.033
18	P	1258	ILE	0	-0.042	-0.028	2.415	-9.178	-7.239	1.832	-0.951	-2.820	-0.004
19	P	1259	LEU	0	-0.016	-0.010	4.821	4.697	4.735	-0.001	-0.007	-0.029	0.000
20	P	1260	LYS	1	0.899	0.921	8.534	21.381	21.381	0.000	0.000	0.000	0.000
21	P	1261	PRO	0	-0.054	-0.008	10.323	1.067	1.067	0.000	0.000	0.000	0.000
22	P	1262	ALA	0	0.042	0.024	14.102	0.391	0.391	0.000	0.000	0.000	0.000
23	P	1263	ASN	0	-0.015	-0.013	16.357	-0.225	-0.225	0.000	0.000	0.000	0.000
24	P	1264	ASN	0	-0.012	-0.008	19.298	0.622	0.622	0.000	0.000	0.000	0.000
25	P	1265	SER	0	-0.023	-0.018	15.141	0.392	0.392	0.000	0.000	0.000	0.000
26	P	1266	LEU	0	0.010	0.023	14.080	0.629	0.629	0.000	0.000	0.000	0.000
27	P	1267	LYS	1	0.984	0.985	16.981	13.164	13.164	0.000	0.000	0.000	0.000
28	P	1268	ILE	0	-0.009	-0.003	13.284	-0.208	-0.208	0.000	0.000	0.000	0.000
29	P	1269	THR	0	-0.008	0.003	16.523	0.992	0.992	0.000	0.000	0.000	0.000
30	P	1270	GLU	-1	-0.818	-0.900	13.863	-23.407	-23.407	0.000	0.000	0.000	0.000
31	P	1271	GLU	-1	-0.884	-0.931	15.260	-18.901	-18.901	0.000	0.000	0.000	0.000
32	P	1272	VAL	0	-0.012	0.009	17.885	0.772	0.772	0.000	0.000	0.000	0.000
33	P	1273	GLY	0	0.078	0.031	20.650	0.088	0.088	0.000	0.000	0.000	0.000
34	P	1274	HIS	0	0.023	0.026	24.217	-0.250	-0.250	0.000	0.000	0.000	0.000
35	P	1275	THR	0	-0.011	-0.018	26.991	0.377	0.377	0.000	0.000	0.000	0.000
36	P	1276	ASP	-1	-0.810	-0.880	22.812	-13.551	-13.551	0.000	0.000	0.000	0.000
37	P	1277	LEU	0	0.023	0.015	23.922	-0.034	-0.034	0.000	0.000	0.000	0.000
38	P	1278	MET	0	-0.028	0.001	26.497	0.228	0.228	0.000	0.000	0.000	0.000
39	P	1279	ALA	0	0.013	0.006	27.304	0.292	0.292	0.000	0.000	0.000	0.000
40	P	1280	ALA	0	0.007	0.019	25.266	0.080	0.080	0.000	0.000	0.000	0.000
41	P	1281	TYR	0	0.000	-0.018	27.352	0.175	0.175	0.000	0.000	0.000	0.000
42	P	1282	VAL	0	-0.048	-0.024	30.486	0.276	0.276	0.000	0.000	0.000	0.000
43	P	1283	ASP	-1	-0.934	-0.966	28.789	-10.586	-10.586	0.000	0.000	0.000	0.000
44	P	1284	ASN	0	-0.122	-0.056	30.087	0.218	0.218	0.000	0.000	0.000	0.000
45	P	1285	SER	0	-0.014	0.002	25.009	-0.029	-0.029	0.000	0.000	0.000	0.000
46	P	1286	SER	0	-0.002	-0.024	22.193	-0.245	-0.245	0.000	0.000	0.000	0.000
47	P	1287	LEU	0	-0.041	-0.024	19.999	0.057	0.057	0.000	0.000	0.000	0.000
48	P	1288	THR	0	0.032	0.008	14.120	-0.612	-0.612	0.000	0.000	0.000	0.000
49	P	1289	ILE	0	0.001	0.007	15.106	-0.102	-0.102	0.000	0.000	0.000	0.000
50	P	1290	LYS	1	0.773	0.875	10.363	22.642	22.642	0.000	0.000	0.000	0.000
51	P	1291	LYS	1	0.887	0.938	9.899	25.477	25.477	0.000	0.000	0.000	0.000
52	P	1292	PRO	0	0.028	0.042	12.415	1.606	1.606	0.000	0.000	0.000	0.000
53	P	1293	ASN	0	-0.001	0.004	15.435	-0.138	-0.138	0.000	0.000	0.000	0.000
54	P	1294	GLU	-1	-0.850	-0.909	18.871	-12.480	-12.480	0.000	0.000	0.000	0.000
55	P	1295	LEU	0	0.039	0.028	22.121	0.217	0.217	0.000	0.000	0.000	0.000
56	P	1296	SER	0	-0.005	-0.016	18.200	-0.312	-0.312	0.000	0.000	0.000	0.000
57	P	1297	ARG	1	0.905	0.945	15.029	18.630	18.630	0.000	0.000	0.000	0.000
58	P	1298	VAL	0	0.021	0.036	20.516	0.189	0.189	0.000	0.000	0.000	0.000
59	P	1299	LEU	0	-0.012	0.013	23.236	0.518	0.518	0.000	0.000	0.000	0.000
60	P	1300	GLY	0	-0.010	0.012	21.627	0.142	0.142	0.000	0.000	0.000	0.000
61	P	1301	LEU	0	-0.029	-0.007	19.254	-0.285	-0.285	0.000	0.000	0.000	0.000
62	P	1302	LYS	1	0.886	0.938	14.971	16.577	16.577	0.000	0.000	0.000	0.000
63	P	1303	THR	0	0.014	-0.002	12.414	0.061	0.061	0.000	0.000	0.000	0.000
64	P	1304	LEU	0	0.009	-0.006	8.923	-1.152	-1.152	0.000	0.000	0.000	0.000
65	P	1305	ALA	0	-0.021	-0.004	7.153	-3.799	-3.799	0.000	0.000	0.000	0.000
66	P	1306	THR	0	0.001	-0.004	7.744	-2.862	-2.862	0.000	0.000	0.000	0.000
67	P	1307	HIS	0	-0.001	0.016	10.367	-0.125	-0.125	0.000	0.000	0.000	0.000
68	P	1308	GLY	0	0.020	0.025	7.958	0.231	0.231	0.000	0.000	0.000	0.000
69	P	1309	LEU	0	0.051	-0.007	7.139	2.237	2.237	0.000	0.000	0.000	0.000
70	P	1310	ALA	0	-0.002	0.014	10.286	2.276	2.276	0.000	0.000	0.000	0.000
71	P	1311	ALA	0	-0.027	0.002	12.793	1.905	1.905	0.000	0.000	0.000	0.000
72	P	1312	VAL	0	0.019	0.012	12.449	0.876	0.876	0.000	0.000	0.000	0.000
73	P	1313	ASN	0	-0.023	-0.007	15.164	0.621	0.621	0.000	0.000	0.000	0.000
74	P	1314	SER	0	-0.007	0.021	17.222	0.761	0.761	0.000	0.000	0.000	0.000
75	P	1315	VAL	0	-0.013	0.004	19.519	0.414	0.414	0.000	0.000	0.000	0.000
76	P	1316	PRO	0	0.038	0.027	21.618	0.387	0.387	0.000	0.000	0.000	0.000
77	P	1317	TRP	0	0.080	0.044	24.976	-0.065	-0.065	0.000	0.000	0.000	0.000
78	P	1318	ASP	-1	-0.785	-0.830	28.108	-9.954	-9.954	0.000	0.000	0.000	0.000
79	P	1319	THR	0	-0.011	0.004	24.989	0.176	0.176	0.000	0.000	0.000	0.000
80	P	1320	ILE	0	0.011	0.020	24.340	0.124	0.124	0.000	0.000	0.000	0.000
81	P	1321	ALA	0	0.011	-0.001	28.034	0.292	0.292	0.000	0.000	0.000	0.000
82	P	1322	ASN	0	-0.066	-0.049	31.072	0.551	0.551	0.000	0.000	0.000	0.000
83	P	1323	TYR	0	-0.003	-0.008	28.649	0.099	0.099	0.000	0.000	0.000	0.000
84	P	1324	ALA	0	0.076	0.031	30.782	0.232	0.232	0.000	0.000	0.000	0.000
85	P	1325	LYS	1	0.900	0.955	32.645	9.422	9.422	0.000	0.000	0.000	0.000
86	P	1326	PRO	0	-0.034	-0.003	34.538	0.250	0.250	0.000	0.000	0.000	0.000
87	P	1327	PHE	0	0.019	0.003	31.854	0.158	0.158	0.000	0.000	0.000	0.000
88	P	1328	LEU	0	-0.059	-0.003	35.032	0.047	0.047	0.000	0.000	0.000	0.000
89	P	1329	ASN	-1	-0.910	-0.942	38.784	-7.521	-7.521	0.000	0.000	0.000	0.000
90	P	1402	HOH	0	-0.001	-0.003	29.735	0.158	0.158	0.000	0.000	0.000	0.000
91	P	1404	HOH	0	-0.058	-0.044	7.101	0.157	0.157	0.000	0.000	0.000	0.000
92	P	1406	HOH	0	0.011	0.004	19.448	0.011	0.011	0.000	0.000	0.000	0.000
93	P	1407	HOH	0	-0.009	-0.009	36.954	-0.120	-0.120	0.000	0.000	0.000	0.000
94	P	1409	HOH	0	-0.004	-0.003	17.225	0.297	0.297	0.000	0.000	0.000	0.000
95	P	1410	HOH	0	-0.056	-0.033	39.861	0.002	0.002	0.000	0.000	0.000	0.000
96	P	1411	HOH	0	-0.049	-0.031	12.606	0.635	0.635	0.000	0.000	0.000	0.000
97	P	1412	HOH	0	-0.048	-0.046	27.127	0.009	0.009	0.000	0.000	0.000	0.000
98	P	1413	HOH	0	-0.040	-0.039	20.020	0.199	0.199	0.000	0.000	0.000	0.000
99	P	1414	HOH	0	0.002	-0.012	16.662	0.006	0.006	0.000	0.000	0.000	0.000
100	P	1415	HOH	0	-0.019	-0.027	33.148	0.107	0.107	0.000	0.000	0.000	0.000
101	P	1416	HOH	0	-0.025	-0.024	16.179	0.225	0.225	0.000	0.000	0.000	0.000
102	P	1417	HOH	0	0.016	-0.008	16.762	0.270	0.270	0.000	0.000	0.000	0.000
103	P	1419	HOH	0	0.012	-0.009	11.720	-0.787	-0.787	0.000	0.000	0.000	0.000
104	P	1420	HOH	0	0.002	-0.005	34.748	-0.128	-0.128	0.000	0.000	0.000	0.000
105	P	1421	HOH	0	-0.015	-0.017	28.417	-0.079	-0.079	0.000	0.000	0.000	0.000
106	P	1422	HOH	0	-0.025	-0.040	28.933	-0.175	-0.175	0.000	0.000	0.000	0.000
107	P	1424	HOH	0	-0.037	-0.033	11.471	0.793	0.793	0.000	0.000	0.000	0.000
108	P	1426	HOH	0	-0.002	-0.013	19.907	-0.334	-0.334	0.000	0.000	0.000	0.000
109	P	1427	HOH	0	-0.013	-0.014	11.851	-0.404	-0.404	0.000	0.000	0.000	0.000
110	P	1428	HOH	0	0.005	-0.001	22.667	0.041	0.041	0.000	0.000	0.000	0.000
111	P	1429	HOH	0	-0.035	-0.035	24.489	0.187	0.187	0.000	0.000	0.000	0.000
112	P	1431	HOH	0	0.013	-0.003	20.404	-0.118	-0.118	0.000	0.000	0.000	0.000
113	P	1432	HOH	0	-0.029	-0.023	18.069	0.309	0.309	0.000	0.000	0.000	0.000
114	P	1435	HOH	0	-0.007	-0.008	34.635	0.074	0.074	0.000	0.000	0.000	0.000
115	P	1439	HOH	0	0.034	0.021	7.655	-1.310	-1.310	0.000	0.000	0.000	0.000
116	P	1440	HOH	0	0.013	0.004	18.861	-0.150	-0.150	0.000	0.000	0.000	0.000
117	P	1443	HOH	0	-0.020	-0.015	17.081	-0.229	-0.229	0.000	0.000	0.000	0.000
118	P	1444	HOH	0	0.049	0.028	22.526	-0.211	-0.211	0.000	0.000	0.000	0.000
119	P	1445	HOH	0	-0.040	-0.032	21.731	0.161	0.161	0.000	0.000	0.000	0.000
120	P	1446	HOH	0	-0.046	-0.035	32.593	-0.016	-0.016	0.000	0.000	0.000	0.000
121	P	1447	HOH	0	-0.018	-0.022	14.098	-0.465	-0.465	0.000	0.000	0.000	0.000
122	P	1448	HOH	0	-0.011	-0.005	29.850	-0.124	-0.124	0.000	0.000	0.000	0.000
123	P	1450	HOH	0	-0.044	-0.032	20.669	-0.326	-0.326	0.000	0.000	0.000	0.000
124	P	1451	HOH	0	0.031	0.022	27.797	-0.103	-0.103	0.000	0.000	0.000	0.000
125	P	1452	HOH	0	-0.006	-0.003	19.765	-0.177	-0.177	0.000	0.000	0.000	0.000
126	P	1453	HOH	0	0.013	0.007	24.780	-0.172	-0.172	0.000	0.000	0.000	0.000
127	P	1454	HOH	0	0.013	0.009	28.923	0.102	0.102	0.000	0.000	0.000	0.000
128	P	1455	HOH	0	-0.025	-0.018	9.304	0.567	0.567	0.000	0.000	0.000	0.000
129	P	1456	HOH	0	-0.022	-0.024	27.174	0.178	0.178	0.000	0.000	0.000	0.000
130	P	1457	HOH	0	0.020	0.007	9.604	0.357	0.357	0.000	0.000	0.000	0.000
131	P	1458	HOH	0	-0.052	-0.045	25.569	0.194	0.194	0.000	0.000	0.000	0.000
132	P	1459	HOH	0	-0.041	-0.042	32.229	-0.010	-0.010	0.000	0.000	0.000	0.000
133	P	1461	HOH	0	0.001	-0.004	17.634	-0.195	-0.195	0.000	0.000	0.000	0.000
134	P	1462	HOH	0	-0.033	-0.023	6.625	1.163	1.163	0.000	0.000	0.000	0.000
135	P	1463	HOH	0	0.011	0.002	24.889	0.166	0.166	0.000	0.000	0.000	0.000
136	P	1464	HOH	0	0.016	0.006	15.009	0.155	0.155	0.000	0.000	0.000	0.000
137	P	1465	HOH	0	-0.017	-0.014	26.432	0.071	0.071	0.000	0.000	0.000	0.000
138	P	1468	HOH	0	-0.027	-0.023	16.812	0.327	0.327	0.000	0.000	0.000	0.000
139	P	1469	HOH	0	0.033	0.022	26.789	-0.094	-0.094	0.000	0.000	0.000	0.000
140	P	1471	HOH	0	0.000	-0.005	16.833	-0.348	-0.348	0.000	0.000	0.000	0.000
141	P	1472	HOH	0	-0.045	-0.034	23.896	0.168	0.168	0.000	0.000	0.000	0.000
142	P	1474	HOH	0	-0.038	-0.025	39.320	-0.015	-0.015	0.000	0.000	0.000	0.000
143	P	1476	HOH	0	0.003	0.001	34.596	0.107	0.107	0.000	0.000	0.000	0.000
144	P	1477	HOH	0	0.016	0.004	14.584	0.346	0.346	0.000	0.000	0.000	0.000
145	P	1478	HOH	0	-0.029	-0.023	11.230	0.728	0.728	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:1241:LYS)