FMO DATABASE

FMODB ID: 533GZ

Calculation Name: 7T9W-J-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7T9W

Chain ID: J

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	136
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-662485.254628
FMO2-HF: Nuclear repulsion	625314.340761
FMO2-HF: Total energy	-37170.913866
FMO2-MP2: Total energy	-37278.831367

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(J:1240:GLN)

Summations of interaction energy for fragment #1(J: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.
-7.62	-5.399	-0.006	-1.157	-1.059	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.013

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	J	1242	ASP	-1	-0.760	-0.842	3.604	-8.798	-6.577	-0.006	-1.157	-1.059	0.005
4	J	1243	VAL	0	-0.008	-0.017	5.203	1.113	1.113	0.000	0.000	0.000	0.000
5	J	1244	LEU	0	0.030	0.023	7.781	0.079	0.079	0.000	0.000	0.000	0.000
6	J	1245	GLU	-1	-0.858	-0.909	11.577	-0.421	-0.421	0.000	0.000	0.000	0.000
7	J	1246	CYS	0	-0.062	-0.040	13.734	0.016	0.016	0.000	0.000	0.000	0.000
8	J	1247	ASN	0	0.072	0.039	16.914	0.039	0.039	0.000	0.000	0.000	0.000
9	J	1248	VAL	0	-0.013	0.007	14.846	0.058	0.058	0.000	0.000	0.000	0.000
10	J	1249	LYS	1	0.978	0.977	18.274	0.059	0.059	0.000	0.000	0.000	0.000
11	J	1250	THR	0	0.013	0.014	16.456	0.053	0.053	0.000	0.000	0.000	0.000
12	J	1251	THR	0	-0.006	-0.013	9.833	-0.173	-0.173	0.000	0.000	0.000	0.000
13	J	1252	GLU	-1	-0.785	-0.821	12.247	-0.035	-0.035	0.000	0.000	0.000	0.000
14	J	1253	VAL	0	0.000	-0.002	8.670	-0.205	-0.205	0.000	0.000	0.000	0.000
15	J	1254	VAL	0	-0.012	0.000	10.994	0.130	0.130	0.000	0.000	0.000	0.000
16	J	1255	GLY	0	0.058	0.034	12.115	-0.231	-0.231	0.000	0.000	0.000	0.000
17	J	1256	ASP	-1	-0.879	-0.942	8.625	-1.203	-1.203	0.000	0.000	0.000	0.000
18	J	1257	ILE	0	-0.030	-0.014	7.345	-0.854	-0.854	0.000	0.000	0.000	0.000
19	J	1258	ILE	0	-0.046	-0.031	5.124	0.732	0.732	0.000	0.000	0.000	0.000
20	J	1259	LEU	0	-0.004	-0.005	8.594	-0.268	-0.268	0.000	0.000	0.000	0.000
21	J	1260	LYS	1	0.900	0.923	10.267	0.592	0.592	0.000	0.000	0.000	0.000
22	J	1261	PRO	0	-0.006	0.002	12.180	-0.089	-0.089	0.000	0.000	0.000	0.000
23	J	1262	ALA	0	0.013	0.011	15.820	0.046	0.046	0.000	0.000	0.000	0.000
24	J	1263	ASN	0	-0.021	-0.011	17.432	0.033	0.033	0.000	0.000	0.000	0.000
25	J	1264	ASN	0	-0.041	-0.026	20.856	0.033	0.033	0.000	0.000	0.000	0.000
26	J	1265	SER	0	0.023	0.025	17.096	-0.013	-0.013	0.000	0.000	0.000	0.000
27	J	1266	LEU	0	-0.015	0.009	17.548	0.043	0.043	0.000	0.000	0.000	0.000
28	J	1267	LYS	1	0.921	0.947	20.477	0.317	0.317	0.000	0.000	0.000	0.000
29	J	1268	ILE	0	-0.011	-0.008	16.755	-0.039	-0.039	0.000	0.000	0.000	0.000
30	J	1269	THR	0	-0.036	-0.001	21.316	0.052	0.052	0.000	0.000	0.000	0.000
31	J	1270	GLU	-1	-0.757	-0.865	20.975	-0.282	-0.282	0.000	0.000	0.000	0.000
32	J	1271	GLU	-1	-0.886	-0.951	22.706	-0.232	-0.232	0.000	0.000	0.000	0.000
33	J	1272	VAL	0	0.003	0.008	25.459	0.019	0.019	0.000	0.000	0.000	0.000
34	J	1273	GLY	0	0.067	0.031	27.913	0.019	0.019	0.000	0.000	0.000	0.000
35	J	1274	HIS	0	0.067	0.050	31.476	-0.022	-0.022	0.000	0.000	0.000	0.000
36	J	1275	THR	0	0.038	0.005	33.692	-0.001	-0.001	0.000	0.000	0.000	0.000
37	J	1276	ASP	-1	-0.839	-0.873	28.547	-0.243	-0.243	0.000	0.000	0.000	0.000
38	J	1277	LEU	0	0.012	0.006	30.298	-0.019	-0.019	0.000	0.000	0.000	0.000
39	J	1278	MET	0	-0.016	0.012	32.704	-0.007	-0.007	0.000	0.000	0.000	0.000
40	J	1279	ALA	0	0.014	0.007	32.713	0.004	0.004	0.000	0.000	0.000	0.000
41	J	1280	ALA	0	-0.023	-0.001	30.245	-0.005	-0.005	0.000	0.000	0.000	0.000
42	J	1281	TYR	0	0.007	-0.010	31.970	-0.009	-0.009	0.000	0.000	0.000	0.000
43	J	1282	VAL	0	-0.042	-0.011	35.095	0.002	0.002	0.000	0.000	0.000	0.000
44	J	1283	ASP	-1	-0.924	-0.958	32.633	-0.215	-0.215	0.000	0.000	0.000	0.000
45	J	1284	ASN	0	-0.079	-0.023	33.201	-0.017	-0.017	0.000	0.000	0.000	0.000
46	J	1285	SER	0	-0.020	0.004	28.599	-0.026	-0.026	0.000	0.000	0.000	0.000
47	J	1286	SER	0	0.031	-0.014	26.009	-0.006	-0.006	0.000	0.000	0.000	0.000
48	J	1287	LEU	0	-0.044	-0.021	25.139	0.015	0.015	0.000	0.000	0.000	0.000
49	J	1288	THR	0	0.034	0.018	18.386	-0.077	-0.077	0.000	0.000	0.000	0.000
50	J	1289	ILE	0	-0.004	0.002	21.478	0.035	0.035	0.000	0.000	0.000	0.000
51	J	1290	LYS	1	0.809	0.891	17.076	0.176	0.176	0.000	0.000	0.000	0.000
52	J	1291	LYS	1	0.877	0.928	18.694	0.163	0.163	0.000	0.000	0.000	0.000
53	J	1292	PRO	0	0.011	0.031	20.594	0.022	0.022	0.000	0.000	0.000	0.000
54	J	1293	ASN	0	-0.004	-0.004	23.662	0.017	0.017	0.000	0.000	0.000	0.000
55	J	1294	GLU	-1	-0.771	-0.841	27.236	-0.191	-0.191	0.000	0.000	0.000	0.000
56	J	1295	LEU	0	0.019	0.022	30.350	-0.009	-0.009	0.000	0.000	0.000	0.000
57	J	1296	SER	0	0.008	-0.006	25.920	-0.026	-0.026	0.000	0.000	0.000	0.000
58	J	1297	ARG	1	0.846	0.909	22.749	0.325	0.325	0.000	0.000	0.000	0.000
59	J	1298	VAL	0	-0.002	0.016	27.898	-0.014	-0.014	0.000	0.000	0.000	0.000
60	J	1299	LEU	0	0.005	0.013	30.007	0.003	0.003	0.000	0.000	0.000	0.000
61	J	1300	GLY	0	-0.026	0.001	27.739	-0.014	-0.014	0.000	0.000	0.000	0.000
62	J	1301	LEU	0	-0.040	-0.012	25.335	-0.037	-0.037	0.000	0.000	0.000	0.000
63	J	1302	LYS	1	0.919	0.958	19.922	0.680	0.680	0.000	0.000	0.000	0.000
64	J	1303	THR	0	0.009	-0.006	20.009	0.041	0.041	0.000	0.000	0.000	0.000
65	J	1304	LEU	0	0.020	0.001	14.798	-0.074	-0.074	0.000	0.000	0.000	0.000
66	J	1305	ALA	0	-0.023	-0.011	14.837	-0.135	-0.135	0.000	0.000	0.000	0.000
67	J	1306	THR	0	-0.014	-0.016	15.705	0.014	0.014	0.000	0.000	0.000	0.000
68	J	1307	HIS	0	-0.031	0.014	16.305	-0.020	-0.020	0.000	0.000	0.000	0.000
69	J	1308	GLY	0	0.036	0.041	12.655	-0.151	-0.151	0.000	0.000	0.000	0.000
70	J	1309	LEU	0	0.029	-0.014	9.406	0.278	0.278	0.000	0.000	0.000	0.000
71	J	1310	ALA	0	-0.019	0.002	13.290	0.158	0.158	0.000	0.000	0.000	0.000
72	J	1311	ALA	0	-0.056	-0.028	16.343	0.144	0.144	0.000	0.000	0.000	0.000
73	J	1312	VAL	0	0.015	-0.006	14.666	0.124	0.124	0.000	0.000	0.000	0.000
74	J	1313	ASN	0	-0.023	-0.006	17.860	0.030	0.030	0.000	0.000	0.000	0.000
75	J	1314	SER	0	0.007	0.025	20.476	0.023	0.023	0.000	0.000	0.000	0.000
76	J	1315	VAL	0	-0.035	0.004	22.437	0.027	0.027	0.000	0.000	0.000	0.000
77	J	1316	PRO	0	0.019	0.017	25.764	0.006	0.006	0.000	0.000	0.000	0.000
78	J	1317	TRP	0	0.065	0.018	28.489	0.031	0.031	0.000	0.000	0.000	0.000
79	J	1318	ASP	-1	-0.838	-0.929	31.324	-0.306	-0.306	0.000	0.000	0.000	0.000
80	J	1319	THR	0	-0.052	-0.010	30.458	0.014	0.014	0.000	0.000	0.000	0.000
81	J	1320	ILE	0	-0.020	0.003	28.887	0.016	0.016	0.000	0.000	0.000	0.000
82	J	1321	ALA	0	-0.012	-0.004	33.010	0.022	0.022	0.000	0.000	0.000	0.000
83	J	1322	ASN	0	-0.078	-0.036	36.022	0.025	0.025	0.000	0.000	0.000	0.000
84	J	1323	TYR	0	-0.013	-0.024	35.276	0.011	0.011	0.000	0.000	0.000	0.000
85	J	1324	ALA	0	0.058	0.008	36.883	0.013	0.013	0.000	0.000	0.000	0.000
86	J	1325	LYS	1	0.917	0.957	38.694	0.219	0.219	0.000	0.000	0.000	0.000
87	J	1326	PRO	0	-0.040	-0.016	40.881	0.009	0.009	0.000	0.000	0.000	0.000
88	J	1327	PHE	0	-0.057	-0.028	39.182	0.009	0.009	0.000	0.000	0.000	0.000
89	J	1328	LEU	-1	-0.971	-0.963	41.557	-0.128	-0.128	0.000	0.000	0.000	0.000
90	J	1401	HOH	0	-0.049	-0.047	28.905	0.010	0.010	0.000	0.000	0.000	0.000
91	J	1402	HOH	0	-0.011	-0.022	16.182	0.018	0.018	0.000	0.000	0.000	0.000
92	J	1403	HOH	0	-0.013	-0.003	30.968	0.006	0.006	0.000	0.000	0.000	0.000
93	J	1404	HOH	0	-0.038	-0.036	34.144	0.000	0.000	0.000	0.000	0.000	0.000
94	J	1405	HOH	0	-0.060	-0.045	35.515	0.006	0.006	0.000	0.000	0.000	0.000
95	J	1408	HOH	0	-0.005	-0.017	23.109	0.010	0.010	0.000	0.000	0.000	0.000
96	J	1410	HOH	0	-0.036	-0.037	16.067	-0.008	-0.008	0.000	0.000	0.000	0.000
97	J	1411	HOH	0	-0.019	-0.018	31.184	0.011	0.011	0.000	0.000	0.000	0.000
98	J	1412	HOH	0	0.013	-0.012	24.728	-0.004	-0.004	0.000	0.000	0.000	0.000
99	J	1414	HOH	0	0.000	-0.003	24.335	-0.001	-0.001	0.000	0.000	0.000	0.000
100	J	1415	HOH	0	0.001	-0.007	25.028	-0.009	-0.009	0.000	0.000	0.000	0.000
101	J	1416	HOH	0	-0.014	-0.012	26.955	0.002	0.002	0.000	0.000	0.000	0.000
102	J	1417	HOH	0	-0.033	-0.017	23.376	0.006	0.006	0.000	0.000	0.000	0.000
103	J	1418	HOH	0	-0.021	-0.015	27.204	-0.003	-0.003	0.000	0.000	0.000	0.000
104	J	1419	HOH	0	-0.031	-0.031	21.664	0.004	0.004	0.000	0.000	0.000	0.000
105	J	1420	HOH	0	-0.019	-0.021	36.564	0.002	0.002	0.000	0.000	0.000	0.000
106	J	1421	HOH	0	-0.022	-0.020	23.886	0.001	0.001	0.000	0.000	0.000	0.000
107	J	1422	HOH	0	0.009	-0.006	31.174	-0.007	-0.007	0.000	0.000	0.000	0.000
108	J	1423	HOH	0	-0.012	-0.009	20.754	0.025	0.025	0.000	0.000	0.000	0.000
109	J	1424	HOH	0	0.003	-0.006	22.012	-0.002	-0.002	0.000	0.000	0.000	0.000
110	J	1425	HOH	0	-0.058	-0.048	16.704	0.041	0.041	0.000	0.000	0.000	0.000
111	J	1426	HOH	0	0.030	0.012	30.572	-0.009	-0.009	0.000	0.000	0.000	0.000
112	J	1428	HOH	0	-0.033	-0.025	26.648	-0.004	-0.004	0.000	0.000	0.000	0.000
113	J	1429	HOH	0	-0.042	-0.034	34.063	0.000	0.000	0.000	0.000	0.000	0.000
114	J	1430	HOH	0	-0.014	-0.024	9.996	0.224	0.224	0.000	0.000	0.000	0.000
115	J	1432	HOH	0	-0.011	-0.027	18.555	-0.009	-0.009	0.000	0.000	0.000	0.000
116	J	1433	HOH	0	0.034	0.015	27.623	0.015	0.015	0.000	0.000	0.000	0.000
117	J	1434	HOH	0	-0.025	-0.006	13.538	0.074	0.074	0.000	0.000	0.000	0.000
118	J	1435	HOH	0	0.040	0.028	20.889	0.014	0.014	0.000	0.000	0.000	0.000
119	J	1436	HOH	0	0.003	-0.006	31.570	0.004	0.004	0.000	0.000	0.000	0.000
120	J	1437	HOH	0	0.020	0.010	33.282	0.005	0.005	0.000	0.000	0.000	0.000
121	J	1438	HOH	0	-0.014	-0.015	34.528	-0.002	-0.002	0.000	0.000	0.000	0.000
122	J	1439	HOH	0	-0.039	-0.030	14.713	0.006	0.006	0.000	0.000	0.000	0.000
123	J	1440	HOH	0	0.011	-0.006	23.577	0.003	0.003	0.000	0.000	0.000	0.000
124	J	1441	HOH	0	-0.008	-0.016	38.621	0.006	0.006	0.000	0.000	0.000	0.000
125	J	1442	HOH	0	0.008	0.003	33.629	0.009	0.009	0.000	0.000	0.000	0.000
126	J	1443	HOH	0	0.003	0.001	26.083	0.001	0.001	0.000	0.000	0.000	0.000
127	J	1444	HOH	0	0.008	0.002	37.076	0.004	0.004	0.000	0.000	0.000	0.000
128	J	1448	HOH	0	-0.015	-0.022	32.610	-0.004	-0.004	0.000	0.000	0.000	0.000
129	J	1449	HOH	0	0.038	0.028	19.046	0.013	0.013	0.000	0.000	0.000	0.000
130	J	1450	HOH	0	-0.010	-0.011	35.221	0.007	0.007	0.000	0.000	0.000	0.000
131	J	1451	HOH	0	0.024	0.018	21.831	0.014	0.014	0.000	0.000	0.000	0.000
132	J	1452	HOH	0	0.006	0.002	20.366	0.011	0.011	0.000	0.000	0.000	0.000
133	J	1453	HOH	0	-0.059	-0.042	7.445	0.370	0.370	0.000	0.000	0.000	0.000
134	J	1454	HOH	0	-0.004	-0.006	16.111	0.037	0.037	0.000	0.000	0.000	0.000
135	J	1455	HOH	0	0.009	0.002	15.721	-0.003	-0.003	0.000	0.000	0.000	0.000
136	J	1456	HOH	0	0.008	0.002	27.609	-0.008	-0.008	0.000	0.000	0.000	0.000

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