FMO DATABASE

FMODB ID: 433GN

Calculation Name: 7T9W-I-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7T9W

Chain ID: I

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	133
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-650217.061298
FMO2-HF: Nuclear repulsion	613650.891734
FMO2-HF: Total energy	-36566.169564
FMO2-MP2: Total energy	-36672.410418

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(I:1241:LYS)

Summations of interaction energy for fragment #1(I: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.
-127.245	-138.381	48.634	-19.14	-18.36	-0.175

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.839 / q_NPA : 0.961

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	I	1243	VAL	0	0.012	-0.001	3.477	-4.478	-2.154	0.006	-1.136	-1.195	0.004
4	I	1244	LEU	0	0.025	0.012	5.946	2.650	2.650	0.000	0.000	0.000	0.000
5	I	1245	GLU	-1	-0.829	-0.887	9.110	-19.224	-19.224	0.000	0.000	0.000	0.000
6	I	1246	CYS	0	-0.081	-0.031	11.559	0.556	0.556	0.000	0.000	0.000	0.000
7	I	1247	ASN	0	0.056	0.037	14.365	-0.536	-0.536	0.000	0.000	0.000	0.000
8	I	1248	VAL	0	-0.004	0.005	11.965	0.777	0.777	0.000	0.000	0.000	0.000
9	I	1249	LYS	1	0.987	0.980	15.405	14.465	14.465	0.000	0.000	0.000	0.000
10	I	1250	THR	0	0.001	-0.009	14.125	0.865	0.865	0.000	0.000	0.000	0.000
11	I	1251	THR	0	0.036	0.013	8.541	-0.233	-0.233	0.000	0.000	0.000	0.000
12	I	1252	GLU	-1	-0.787	-0.850	9.274	-23.394	-23.394	0.000	0.000	0.000	0.000
13	I	1253	VAL	0	0.010	0.020	3.424	-2.402	-1.947	0.028	-0.086	-0.397	0.000
14	I	1254	VAL	0	-0.025	-0.002	5.413	4.378	4.378	0.000	0.000	0.000	0.000
15	I	1255	GLY	0	0.013	0.015	5.703	-2.131	-2.131	0.000	0.000	0.000	0.000
16	I	1256	ASP	-1	-0.862	-0.921	1.844	-113.854	-115.645	14.594	-6.961	-5.842	-0.081
17	I	1257	ILE	0	-0.023	-0.002	1.896	-25.182	-25.987	9.569	-3.172	-5.592	-0.089
18	I	1258	ILE	0	-0.034	-0.030	2.356	-0.688	0.733	1.448	-0.637	-2.233	-0.002
19	I	1259	LEU	0	-0.001	-0.003	4.888	2.837	2.835	-0.001	-0.005	0.008	0.000
20	I	1260	LYS	1	0.904	0.925	8.621	21.169	21.169	0.000	0.000	0.000	0.000
21	I	1261	PRO	0	-0.027	-0.002	10.414	0.780	0.780	0.000	0.000	0.000	0.000
22	I	1262	ALA	0	0.014	0.014	14.195	0.250	0.250	0.000	0.000	0.000	0.000
23	I	1263	ASN	0	-0.018	-0.021	16.530	-0.039	-0.039	0.000	0.000	0.000	0.000
24	I	1264	ASN	0	-0.010	-0.007	19.664	0.526	0.526	0.000	0.000	0.000	0.000
25	I	1265	SER	0	-0.005	-0.001	15.217	0.337	0.337	0.000	0.000	0.000	0.000
26	I	1266	LEU	0	0.032	0.027	14.011	0.602	0.602	0.000	0.000	0.000	0.000
27	I	1267	LYS	1	0.904	0.947	17.182	14.232	14.232	0.000	0.000	0.000	0.000
28	I	1268	ILE	0	-0.010	-0.011	13.654	-0.230	-0.230	0.000	0.000	0.000	0.000
29	I	1269	THR	0	-0.024	-0.015	17.025	1.023	1.023	0.000	0.000	0.000	0.000
30	I	1270	GLU	-1	-0.814	-0.896	15.542	-20.652	-20.652	0.000	0.000	0.000	0.000
31	I	1271	GLU	-1	-0.894	-0.959	17.082	-16.713	-16.713	0.000	0.000	0.000	0.000
32	I	1272	VAL	0	-0.037	-0.007	19.699	0.656	0.656	0.000	0.000	0.000	0.000
33	I	1273	GLY	0	0.080	0.033	22.276	0.135	0.135	0.000	0.000	0.000	0.000
34	I	1274	HIS	0	0.042	0.049	25.892	-0.240	-0.240	0.000	0.000	0.000	0.000
35	I	1275	THR	0	0.010	-0.009	27.750	0.314	0.314	0.000	0.000	0.000	0.000
36	I	1276	ASP	-1	-0.859	-0.920	24.034	-12.955	-12.955	0.000	0.000	0.000	0.000
37	I	1277	LEU	0	0.014	0.007	24.875	-0.130	-0.130	0.000	0.000	0.000	0.000
38	I	1278	MET	0	-0.002	0.017	27.789	0.136	0.136	0.000	0.000	0.000	0.000
39	I	1279	ALA	0	0.025	0.018	28.357	0.258	0.258	0.000	0.000	0.000	0.000
40	I	1280	ALA	0	0.013	0.029	26.125	0.066	0.066	0.000	0.000	0.000	0.000
41	I	1281	TYR	0	-0.003	-0.025	28.056	0.112	0.112	0.000	0.000	0.000	0.000
42	I	1282	VAL	0	-0.064	-0.034	31.277	0.245	0.245	0.000	0.000	0.000	0.000
43	I	1283	ASP	-1	-0.940	-0.977	28.907	-10.297	-10.297	0.000	0.000	0.000	0.000
44	I	1284	ASN	0	-0.113	-0.048	30.297	-0.230	-0.230	0.000	0.000	0.000	0.000
45	I	1285	SER	0	0.004	0.013	25.249	-0.072	-0.072	0.000	0.000	0.000	0.000
46	I	1286	SER	0	0.021	0.006	22.023	-0.291	-0.291	0.000	0.000	0.000	0.000
47	I	1287	LEU	0	-0.049	-0.032	20.927	0.068	0.068	0.000	0.000	0.000	0.000
48	I	1288	THR	0	0.014	0.000	14.430	-0.788	-0.788	0.000	0.000	0.000	0.000
49	I	1289	ILE	0	0.005	0.011	16.638	0.152	0.152	0.000	0.000	0.000	0.000
50	I	1290	LYS	1	0.786	0.886	11.770	19.918	19.918	0.000	0.000	0.000	0.000
51	I	1291	LYS	1	0.861	0.920	11.279	22.276	22.276	0.000	0.000	0.000	0.000
52	I	1292	PRO	0	0.024	0.040	13.857	1.261	1.261	0.000	0.000	0.000	0.000
53	I	1293	ASN	0	0.010	0.001	16.922	0.060	0.060	0.000	0.000	0.000	0.000
54	I	1294	GLU	-1	-0.883	-0.948	20.324	-12.185	-12.185	0.000	0.000	0.000	0.000
55	I	1295	LEU	0	0.018	0.019	23.436	0.135	0.135	0.000	0.000	0.000	0.000
56	I	1296	SER	0	0.005	-0.008	19.410	-0.354	-0.354	0.000	0.000	0.000	0.000
57	I	1297	ARG	1	0.862	0.921	15.531	17.995	17.995	0.000	0.000	0.000	0.000
58	I	1298	VAL	0	0.006	0.016	21.189	0.051	0.051	0.000	0.000	0.000	0.000
59	I	1299	LEU	0	-0.005	0.005	23.867	0.357	0.357	0.000	0.000	0.000	0.000
60	I	1300	GLY	0	-0.012	0.017	21.506	0.058	0.058	0.000	0.000	0.000	0.000
61	I	1301	LEU	0	-0.008	0.004	19.669	-0.407	-0.407	0.000	0.000	0.000	0.000
62	I	1302	LYS	1	0.907	0.952	14.507	17.778	17.778	0.000	0.000	0.000	0.000
63	I	1303	THR	0	0.014	-0.001	13.367	0.321	0.321	0.000	0.000	0.000	0.000
64	I	1304	LEU	0	0.028	0.008	9.683	-1.584	-1.584	0.000	0.000	0.000	0.000
65	I	1305	ALA	0	0.002	0.005	8.506	-4.452	-4.452	0.000	0.000	0.000	0.000
66	I	1306	THR	0	-0.019	-0.012	8.557	-2.596	-2.596	0.000	0.000	0.000	0.000
67	I	1307	HIS	0	0.019	0.045	10.250	-0.792	-0.792	0.000	0.000	0.000	0.000
68	I	1308	GLY	0	0.046	0.052	7.565	-0.651	-0.651	0.000	0.000	0.000	0.000
69	I	1309	LEU	0	0.003	-0.016	7.472	3.655	3.655	0.000	0.000	0.000	0.000
70	I	1310	ALA	0	-0.012	0.013	10.196	2.775	2.775	0.000	0.000	0.000	0.000
71	I	1311	ALA	0	-0.043	-0.016	12.241	1.947	1.947	0.000	0.000	0.000	0.000
72	I	1312	VAL	0	0.006	0.003	12.435	1.325	1.325	0.000	0.000	0.000	0.000
73	I	1313	ASN	0	-0.028	-0.004	15.121	0.765	0.765	0.000	0.000	0.000	0.000
74	I	1314	SER	0	-0.016	0.005	16.928	0.820	0.820	0.000	0.000	0.000	0.000
75	I	1315	VAL	0	-0.024	-0.006	18.968	0.421	0.421	0.000	0.000	0.000	0.000
76	I	1316	PRO	0	0.059	0.030	21.580	0.316	0.316	0.000	0.000	0.000	0.000
77	I	1317	TRP	0	0.058	0.031	24.628	0.082	0.082	0.000	0.000	0.000	0.000
78	I	1318	ASP	-1	-0.867	-0.945	27.839	-11.337	-11.337	0.000	0.000	0.000	0.000
79	I	1319	THR	0	-0.017	-0.007	25.191	0.146	0.146	0.000	0.000	0.000	0.000
80	I	1320	ILE	0	-0.014	0.009	25.019	0.153	0.153	0.000	0.000	0.000	0.000
81	I	1321	ALA	0	0.008	0.002	28.577	0.306	0.306	0.000	0.000	0.000	0.000
82	I	1322	ASN	0	-0.080	-0.047	31.092	0.619	0.619	0.000	0.000	0.000	0.000
83	I	1323	TYR	0	-0.046	-0.038	29.461	0.114	0.114	0.000	0.000	0.000	0.000
84	I	1324	ALA	0	0.055	0.005	31.570	0.228	0.228	0.000	0.000	0.000	0.000
85	I	1325	LYS	1	0.976	1.005	33.731	8.480	8.480	0.000	0.000	0.000	0.000
86	I	1326	PRO	0	-0.080	-0.044	35.401	0.269	0.269	0.000	0.000	0.000	0.000
87	I	1327	PHE	0	-0.059	-0.034	33.317	0.111	0.111	0.000	0.000	0.000	0.000
88	I	1328	LEU	-1	-0.956	-0.958	36.940	-7.766	-7.766	0.000	0.000	0.000	0.000
89	I	1403	HOH	0	0.012	0.004	6.097	-3.403	-3.403	0.000	0.000	0.000	0.000
90	I	1405	HOH	0	0.003	-0.001	9.404	0.806	0.806	0.000	0.000	0.000	0.000
91	I	1407	HOH	0	-0.004	-0.011	17.970	-0.045	-0.045	0.000	0.000	0.000	0.000
92	I	1408	HOH	0	0.018	0.008	19.270	-0.065	-0.065	0.000	0.000	0.000	0.000
93	I	1409	HOH	0	-0.034	-0.022	24.609	-0.013	-0.013	0.000	0.000	0.000	0.000
94	I	1411	HOH	0	-0.019	-0.014	20.430	-0.278	-0.278	0.000	0.000	0.000	0.000
95	I	1412	HOH	0	-0.019	-0.016	16.406	0.278	0.278	0.000	0.000	0.000	0.000
96	I	1413	HOH	0	0.000	-0.009	6.582	2.575	2.575	0.000	0.000	0.000	0.000
97	I	1414	HOH	0	-0.008	-0.016	11.151	-0.368	-0.368	0.000	0.000	0.000	0.000
98	I	1416	HOH	0	-0.002	-0.004	17.603	-0.349	-0.349	0.000	0.000	0.000	0.000
99	I	1419	HOH	0	0.010	0.003	7.087	1.056	1.056	0.000	0.000	0.000	0.000
100	I	1420	HOH	0	-0.033	-0.030	13.013	0.691	0.691	0.000	0.000	0.000	0.000
101	I	1422	HOH	0	0.012	-0.011	18.364	0.165	0.165	0.000	0.000	0.000	0.000
102	I	1423	HOH	0	-0.038	-0.027	22.026	0.254	0.254	0.000	0.000	0.000	0.000
103	I	1424	HOH	0	-0.041	-0.030	18.415	0.218	0.218	0.000	0.000	0.000	0.000
104	I	1426	HOH	0	-0.004	-0.009	9.330	0.476	0.476	0.000	0.000	0.000	0.000
105	I	1427	HOH	0	-0.037	-0.029	21.279	0.232	0.232	0.000	0.000	0.000	0.000
106	I	1428	HOH	0	-0.020	-0.018	10.404	0.995	0.995	0.000	0.000	0.000	0.000
107	I	1430	HOH	0	-0.050	-0.041	25.399	0.182	0.182	0.000	0.000	0.000	0.000
108	I	1431	HOH	0	-0.024	-0.023	3.793	2.427	2.849	0.000	-0.254	-0.168	0.001
109	I	1432	HOH	0	0.008	-0.046	1.767	-15.209	-28.369	22.990	-6.889	-2.941	-0.008
110	I	1433	HOH	0	0.009	0.004	13.606	0.726	0.726	0.000	0.000	0.000	0.000
111	I	1434	HOH	0	-0.009	-0.013	9.169	1.551	1.551	0.000	0.000	0.000	0.000
112	I	1435	HOH	0	-0.001	-0.009	22.232	-0.122	-0.122	0.000	0.000	0.000	0.000
113	I	1437	HOH	0	-0.029	-0.027	14.848	0.043	0.043	0.000	0.000	0.000	0.000
114	I	1439	HOH	0	-0.003	-0.005	13.213	-0.088	-0.088	0.000	0.000	0.000	0.000
115	I	1440	HOH	0	0.009	0.000	24.498	-0.172	-0.172	0.000	0.000	0.000	0.000
116	I	1442	HOH	0	0.035	0.020	9.072	-1.107	-1.107	0.000	0.000	0.000	0.000
117	I	1443	HOH	0	-0.012	-0.017	26.579	0.178	0.178	0.000	0.000	0.000	0.000
118	I	1445	HOH	0	-0.008	-0.014	5.449	0.908	0.908	0.000	0.000	0.000	0.000
119	I	1446	HOH	0	0.047	0.021	27.982	-0.160	-0.160	0.000	0.000	0.000	0.000
120	I	1447	HOH	0	-0.020	-0.006	11.909	0.652	0.652	0.000	0.000	0.000	0.000
121	I	1449	HOH	0	0.003	-0.003	12.733	-0.325	-0.325	0.000	0.000	0.000	0.000
122	I	1450	HOH	0	-0.004	-0.016	8.890	1.148	1.148	0.000	0.000	0.000	0.000
123	I	1452	HOH	0	0.028	0.021	19.170	-0.298	-0.298	0.000	0.000	0.000	0.000
124	I	1453	HOH	0	-0.046	-0.032	21.334	-0.087	-0.087	0.000	0.000	0.000	0.000
125	I	1455	HOH	0	0.031	0.020	17.754	-0.070	-0.070	0.000	0.000	0.000	0.000
126	I	1456	HOH	0	0.001	-0.001	19.092	-0.248	-0.248	0.000	0.000	0.000	0.000
127	I	1457	HOH	0	-0.024	-0.021	11.078	0.909	0.909	0.000	0.000	0.000	0.000
128	I	1460	HOH	0	-0.032	-0.026	15.810	0.064	0.064	0.000	0.000	0.000	0.000
129	I	1461	HOH	0	0.019	0.004	4.858	2.856	2.856	0.000	0.000	0.000	0.000
130	I	1463	HOH	0	-0.032	-0.025	11.646	0.695	0.695	0.000	0.000	0.000	0.000
131	I	1464	HOH	0	-0.024	-0.021	12.540	0.651	0.651	0.000	0.000	0.000	0.000
132	I	1465	HOH	0	0.035	0.021	21.736	-0.076	-0.076	0.000	0.000	0.000	0.000
133	I	1466	HOH	0	0.005	0.004	11.172	1.054	1.054	0.000	0.000	0.000	0.000

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